************ Version 6.2.3 for Image plate and CCD data 3rd December 2003 *********** A.G.W. Leslie, MRC Laboratory Of Molecular Biology, HILLS ROAD, CAMBRIDGE CB2 2QH, UK E-mail andrew@mrc-lmb.cam.ac.uk New auto-indexing using DPS due to Ingo Steller Robert Bolotovsky and Michael Rossmann (1998) J. Appl. Cryst. 30, 1036-1040 Original auto-indexing using REFIX due to Wolfgang Kabsch (Kabsch,W. (1993), J.Appl.Cryst. 24,795-800.) X-windows interface using xdl_view due to John Campbell (Daresbury Laboratory, UK.) (Campbell,J.W. (1995) J. Appl. Cryst. 28, 236-242. ===> ! This input created from an interactive session ===> TITLE native SARS michael robertson's raxis II data ===> resolution 2.8 ===> DETECTOR raxis ===> BEAM 99.48 97.10 ===> GAIN 7.60 ===> ADCOFFSET 8 ===> DISTANCE 150.000 ===> DISTORTION YSCALE 1.0324 TILT 0 TWIST 0 ===> MATRIX mpr17_001.mat FORMATTED OLD file opened on unit 3 Logical name: mpr17_001.mat, Filename: mpr17_001.mat ===> !This matrix was obtained from autoindexing ===> ! The following images were used: 1 90 ===> SYMMETRY P6522 ===> MOSAIC 0.50 ===> TEMPLATE mpr17_###.osc ===> ! this TEMPLATE was created from these IDENT and EXTENSION lines ===> ! IDENT mpr17 ===> ! EXTENSION osc ===> DIRECTORY ../images/original/ ===> RASTER 19 19 11 6 6 ===> SEPARATION 1.2 1.2 CLOSE ===> OVERLOAD CUTOFF 60000 ===> PROFILE TOLERANCE 0.015 0.015 ===> REFINEMENT CYCLES 10 ===> REFINEMENT INCLUDE PARTIALS OVERLOADS ===> PROCESS 1 155 ANGLE 1.0 START 0.0 ===> RUN ***** INFORMATION ***** No MTZ filename given, so filename has been set to: mpr17_001.mtz ****** INFORMATION ***** No GENFILE keyword has been given. It will be set to the MTZ filename with an extension ".gen" (Q)QOPEN: file opened on unit 1 Status: READONLY Logical Name: ../images/original/mpr17_001.osc Filename: ../images/original/mpr17_001.osc (Q)QOPEN: file opened on unit 1 Status: UNKNOWN Logical Name: mpr17_001.gen Filename: mpr17_001.gen Title for MTZ and GENERATE Files (TITLE): native SARS michael robertson's raxis II data Crystal identifier (IDENT): mpr17 Warning: No PROTEIN NAME given by KeyWord PNAME It has been set to "Unspecified" Warning: No CRYSTAL NAME given by KeyWord XNAME It has been set to "mpr17" Warning: No DATASET NAME given by KeyWord DNAME It has been set to "Unspecified" (Q)QOPEN: file opened on unit 2 Status: UNKNOWN Logical Name: mpr17_001.mtz Filename: mpr17_001.mtz Beam Parameters =============== Wavelength 1.5418 Beam divergence: Horizontal (DIVH) 0.000 Vertical (DIVV) 0.000 Wavelength dispersion (DISP) 0.00250 Correlated Del-Lambda (DELCOR) 0.00000 The X-ray beam is assumed to be unpolarised (this is appropriate for pinhole or double mirror collimation) Crystal Parameters =================== Crystal identifier (used as template for image file names (IDENT): mpr17 Space group (SYMMETRY) 179 (P6522) Real cell parameters (CELL): 94.038 94.038 130.277 90.000 90.000 120.000 Reciprocal cell parameters : 0.018932 0.018932 0.011835 90.00 90.00 60.00 Mosaic spread (MOSAIC) 0.500 degrees Rotation matrix U defining standard setting : -0.51306 0.26395 0.81677 0.53455 -0.64625 0.54462 0.67158 0.71603 0.19047 Orientation Matrix [A], Components of A*,B*,C* Along X -0.009713 -0.000529 0.009666 Along Y 0.010120 -0.005535 0.006446 Along Z 0.012714 0.018097 0.002254 Misorientation Angles 0.000 0.000 0.000 Detector parameters =================== Pixel size in the "slow" (X) direction in the image (PIXEL) 0.105 mm Physical limits of detector (LIMITS) relative to direct beam position Minimum and maximum X coordinate (XMIN,XMAX) 0.00 100.27 mm Minimum and maximum Y coordinate (YMIN,YMAX) 0.00 102.65 mm Minimum and maximum radial coordinates (RMIN,RMAX) 5.01 143.50 mm For R-axis scanners, X is vertical, Y is horizontal Detector limits relative to the physical centre of the detector: in X (XSCAN) 99.75 mm, in Y (YSCAN) 99.75mm Detector translations: XOFF 0.27 mm YOFF 2.65 mm These are the distances between the direct beam position and the centre of the image. Crystal to detector distance (DIST) 150.00 mm Detector swing angle (TWOTHETA) 0.00 degrees Maximum resolution (RESOLUTION or RMAX) 2.800A Low resolution cutoff (RESOL or RMIN and RCENTRE) 46.15A Minimum spot separation before spots will be classified as overlapping: (SEPARATION) In scanner X,Y directions 1.20 1.20mm When rejecting background pixels due to overlap of adjacent spots the peak size of the neighbouring spots will be reduced by 0 pixels in both directions (TRIM). In addition, there must be at least 1 adjacent spots overlapping any given pixel before it is rejected (NOVERLAP). Pixels overlapped by neighbouring spots will be determined for each spot individually (CLOSE subkeyword). Detector gain (GAIN) 7.60 Scanner adc offset (ADCOFFSET) 8 Pixels outside active area have values of 0 (NULLPIX) Non-linearity correction (quadratic correction)0.000E+00 (NONLINEARITY) Nominal detector thickness (controls expansion of measurement box) 0.20 mm Direct beam coordinates (BEAM) set to 99.480 97.100 mm Note that these coordinates are wrt an origin at the first pixel in the image, with X the slowly changing direction and Y the fast direction in the image. For the R-axis scanner this is the lower left corner of the image as viewed from behind the detector looking towards the source. The scanner X axis is vertical and the Y axis is horizontal Images will be read from the following 1 directories (DIRECTORY...up to 10 can be given): ../images/original/ The filename extension (EXTENSION) is:osc Scanner instrument error factor set to 0.070 This value will override that calculated by the program Direct beam search box size (FIDUCIAL BEAM)(mm) 0.0 Threshold for locating direct beam (FIDUCIAL THRESHOLD 0 Image consists of 1900 stripes each of 1900 pixels (SIZE) Header information is contained in the first 1 records of the file Distortion parameters (DISTORTION): Crystal to detector distance scalar (XTOFRA) 1.0000 Dividing factor relating pixel size in fast scan direction to that in slow direction ( YSCAL) 1.0324 Detector Tilt (TILT) 0 Twist (TWIST) 0 Radial offset (mm) (ROFF) 0.00 Tangential offset (mm) (TOFF) 0.00 Radially dependent ROFF (RDROFF) 0.00mm,Radially dependent TOFF (RDTOFF) 0.00mm Camera constants (mm and degrees): CCX 0.00 CCY 0.00 CCOM 0.000 The oscillation axis is parallel to the slow axis in the image (scanner X) Parameters affecting refinement (REFINE keyword) ================================================ Initial refinement uses 20 (NREF) reflections up to 50.0mm (LIMIT) from the image centre with an rms variation in pixel values more than 20 times that expected for a uniform background (NSIG) PARTIAL AND OVERLOADED Reflections will be used for positional refinement (You may wish to increase the allowed maximum residual (keyword RESID) ( Only partials greater than 0.50 recorded will be used (PTMIN)) The measurement box will be used in the initial determination of the centre of gravity of spots in the central region (USEBOX) Following 10 cycles of refinement (CYCLES) if the weighted residual exceeds 5.0 (RESID) then processing will be abandoned. For the outer regions of the image, spots with I/(sigma(I)) > CUTOFF will be selected where CUTOFF is 40 for the outermost bins and is incremented by 10 for each bin working towards centre of image (IMIN) For spots selected for refinement, the maximum allowed value for (background gradient)/(average background is 0.030 (GRADIENT) and the maximum allowed fraction of rejected background pixels is 0.50 (BGREJECT) Reflections will be weighted by the estimated error in the position of their centre of gravity (WEIGHT) POST REFINEMENT =============== Post refinement will be used to refine the missetting angles after each image (POSTREF, use POSTREF OFF to prevent post refinement Refinement will only be carried out if there are more than 20 reflections selected for the refinement (NREF). In addition, the following cell parameters will be refined: A,C The mosaic spread will be refined. The refined value will be smoothed over 10 images (MOSSMOOTH). A "safety" factor equal to 0.05 times the current value will be added (MOSADD). To stop smoothing, set MOSSMOOTH to one. The refined mosaic spread will be used during integration. (Use POSTREF FIX MOSAIC to use the input mosaic spread instead of the refined one.) Use POSTREF BEAM 0 to turn off beam parameter refinement Reflections with I .GT. 3.0 sigma will be used in refinement (SDFAC) If the refinement residual is greater than 0.50 processing will be abandoned. (Controlled by MAXRESID, limit is MAXRESID*(EPS+MEAN(DIVH,DIVV)).) If the rms change in missetting angles is greater than 0.05 degrees (MAXSHIFT), or if the change in cell parameters is more than 2.5 times the estimated standard deviation (SHIFTFAC) the image will be reprocessed with an updated reflection list. PROFILE FITTING =============== (Use PROFILE OFF to suppress profile fitting) ***** WARNING ***** ***** WARNING ***** ***** WARNING ***** ***** WARNING ***** ***** WARNING ***** Because you have requested inclusion of partials in refinement (REFINEMENT INCLUDE PARTIALS) partials will ALSO be used in forming the standard profiles. This is equivalent to including keywords: PROFILE PARTIALS If you do NOT want to include partials in forming profiles, use keywords: PROFILE FULLS The default profile binning for this resolution giving 9 standard profiles will be used (Default is 21 bins above 2.5A, 9 below) To change this use XLINES/YLINES to define the areas you want The measurement box parameters will be optimised for every standard profile independently (OPTIMISE). The parameters used in the optimisation are: Tolerance (TOLERANCE) Minimum 0.015 Maximum 0.015 Boundary (BOUNDARY) 6 See the help library for a description of these parameters (To switch off optimisation for all standard profiles use NOOPT, to turn it off for the average central spot profile also use NOOPT ATALL) The overall dimensions of the box will not be altered in the optimisation (FIXBOX) Reflections with peak pixel intensity less than 2 times (ISDR) the rms variation in background density will be rejected from the STANDARD PROFILES For the standard profiles, background points which lie more than 99.0 sigma (BGSIG) from the best least squares plane will be rejected Spots with more than 0 (NOVPIX under OVERLOADS) pixel values greater than 59999 (CUTOFF) will be treated as OVERLOADS and excluded. The rejection criteria applied to each profile are: Minimum number of reflections contributing to profile 10 (NREF) Maximum rms variation in background (after scaling peak to 255) 20.0 (RMSBG) Pixel values will be interpolated to place CALCULATED spot position in centre of measurement box (INTERPOLATE) The background mask for each measurement box will be updated on the basis of background points rejected from the standard profile for that box. The updated mask will be used in the integration pass (CHANGEMASK) Profiles will be accumulated over 12 images (BLOCK subkeyword on PROCESS line) prior to integration (ACCUMULATE) All profiles will be printed (PRINT) The least-squares fit of the standard profiles to individual spot pixel values will be weighted (WEIGHT) The profile will be fitted to the peak pixels only, rather than fittin a plane plus the scaled profile to the entire box A separate profile will be calculated for every reflection as a weighted sum of neighbouring profiles (VARIABLE) ** PARTIALS will be included in forming the standard PROFILES ** This should normally ONLY be done if the ADDPART option CANNOT be used because of instability in the scanner ****** In this case it is not valid to use weighting in the formation of the standard profiles so this has been suppressed For fully recorded reflections, individual peak pixels will be rejected from profile fitting if their fit to the scaled profile deviates by more than 20.0 times the expected error (WDLIM1). For ALL reflections, for pixels adjacent to overlapped pixels, the rejection factor is 20.0 (WDLIM2). REFLECTION INTEGRATION ====================== OVERLOADS (OVERLOAD): Any reflection with more than 0 (NOVER) pixels with a value greater than 59999 (CUTOFF) will be flagged as overloads. Background evaluation (BACKGROUND): A fraction 0.80 (BGFRAC) of the background pixels will be used in the initial determination of the plane constants Pixels deviating by more than 3.0 (BGSIG) sigma from this initial plane will be rejected. If there are fewer than 50 background pixels remaining after rejecting those overlapped by neighbouring spots, background pixels with the lowest values in the standard profile will be included until 50 background pixels are obtained. This number is RECLEVEL*NBGMIN where RECLEVEL is set by keywords BACKGROUND RECOVER RECLEVEL and NBGMIN by REJECTION MINBG NBGMIN REJECTION CRITERIA (REJECTION): Reflections for which the (background gradient)/(average background) is greater than 0.030 will be rejected (GRADMAX) Minimum number of background pixels remaining after rejection of outliers 10 (MINB) Maximum BGRATIO 3.0 (BGRATIO) Maximum PKRATIO 3.5 (PKRATIO) Reflections failing the PKRATIO test will be rejected (use REJECT PKRATIO ACCEPT to keep the summation integration value.) Rejected reflections will be omitted from the MTZ file. Partial reflections spanning more than 5 images will NOT be integrated (use MAXWIDTH to change) Other options ============= Average spot profile will be printed for all packs ******************************************************************************* Processing images 1 to 155 The output generate file is mpr17_001.gen The output MTZ file is mpr17_001.mtz ******************************************************************************* (Q)QOPEN: file opened on unit 3 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1906 Reflections generated: 320 Fully recorded 1586 Partials 65 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1247 152 52 THERE ARE 2036 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 1 NIVB is now................... 2 *** Post-refinement will use partials extending over several images *** This is equivalent to including a POSTREF MULTI keyword. (To prevent this, include keywords POSTREF NOMULTI.) Reflections from up to 3 images will be used in the refinement of missetting angles. image FILENAME: ../images/original/mpr17_001.osc (Q)QOPEN: file opened on unit 4 Status: READONLY Logical Name: ../images/original/mpr17_001.osc Filename: ../images/original/mpr17_001.osc ************************************************ Processing Image 1 Phi 0.00 to 1.00 ************************************************ 1906 Reflections generated: 320 Fully recorded 1586 Partials 65 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1247 152 52 THERE ARE 2036 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ***** WARNING ***** ***** WARNING ***** ***** WARNING ***** Because the fraction of fully recorded reflections is less than 0.33, partials will be included in the positional refinement. This fraction can be reset with keywords REFINE FULLFRAC eg: "REFINE FULLFRAC 0.5" will change it to 0.5 Refinement cycle 1 297 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9987 149.81 1.0335 7 11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0445 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.99 0.9987 149.80 1.0338 15 9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0601 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0605 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9985 149.77 1.0340 18 10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0604 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 13 6 6 This gives 45 pixels in the peak and 268 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.005 0.021mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-0*1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-1*1*1*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-0-1*1*1*2*3*2*3*1*1-1-0-0-0-0-0 -0-0-0-0-1*1*3 4 A 7 9 3*2*1-1-0-0-0-0 -0-1-0-1*1*2 5 9 J G K 9 4*1-1-0-0-0-0 -0-0-0-0*1*2 7 E Q R T E 5*2-1-0-0-0-0 -0-0-0-1*1*2 6 G T Z U G 5*2-0-0-1-0-0 -0-0-0-0*1*2 5 E M W K D 3*1-0-0-0-0-0 -0-0-0-0*1*2 3 9 B I 8 6 2*1-0-0-0-0-0 -0-0-0-1-1*1*1 3 3 6 2 2*1*1-0-0-0-0-0 -0-0-1-0-1*1*1*1*1*2*1*1-0-0-0-0-0-0-0 -0-1-0-0-0-0-0-1-1*1-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-1-0-0 -0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 1 spots found in bin 3 ONLY 2 spots found in bin 4 ONLY 1 spots found in bin 5 ONLY 2 spots found in bin 6 ONLY 1 spots found in bin 7 ONLY 3 spots found in bin 8 Only 40 reflections found (including those from central region Reducing I/sigma(I) threshold from 40 to 20 and increment from 10 to 5 These reduced values will be used on all subsequent images These parameters can be set using subkeyword IMIN on REFINEMENT keyword ONLY 3 spots found in bin 5 ONLY 3 spots found in bin 7 Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.03 0.9995 149.93 1.0335 17 1 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.03 CCOM: -0.0559 MAX. No. of Active Reflections= 37 1790 Reflections written to scratch file for integration image FILENAME: ../images/original/mpr17_002.osc (Q)QOPEN: file opened on unit 4 Status: READONLY Logical Name: ../images/original/mpr17_002.osc Filename: ../images/original/mpr17_002.osc ************************************************ Processing Image 2 Phi 1.00 to 2.00 ************************************************ 1865 Reflections generated: 324 Fully recorded 1541 Partials 41 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1237 142 49 THERE ARE 1997 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 287 Fulls and partials to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9985 149.78 1.0340 16 18 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.02 CCOM: -0.0606 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 15 24 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0662 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 96.95 0.9982 149.73 1.0342 14 23 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.01 CCOM: -0.0665 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.020 0.010mm Background residual= 1.1 (peak scaled to 255) -1-0-0-0-0-0-1-0-0-0*0-0-1-0-0-0-0-0-0 -1-1-1-1-0-1-0-0-0-0-0-0-0-0-0-0-0-0-1 -1-1-1-0-0-0-1-0-0-0-0-0-0*0-0-0-0-0-1 -1-0-1-0-1-0-0-1-1*1-0-1-0-0-0-0-0-0-0 -1-0-0-1-1-1-1*1*1*1*1-1-1-1-0-1-0-0-1 -1-1-0-1-1*1*2*2*3*3*3*2*1-1-0-0-1-0-0 -0-1-0-0-1*2*3 5 9 8 7 4*2*1-0-0-0-0-0 -1-0-1-1*1*2 5 B I H G 8 3*1-1*1-1-0-1 -1-1-1*1*1*3 8 G Q S P C 4*2-1-1-1-0-1 -0-0-0-1*1*3 8 I V Z S E 4*1-1-1-1-0-1 -0-1-0-1*1*2 7 G Q V M C 3*1*1-0-1-0-1 -1-0-1-0-1*2 4 A F H B 6 2*1-1-0-0-0-0 -1-0-1-0-0*1*2 5 6 7 4 2*1-1-0-0-0-0-0 -1-0-1-1-1-1*1*2*2*2*2*1-1-1-1-0-0-0-0 -1-0-1-0-1-1-1-1*1*1*1-1-1-1-1-1-0-0-0 -0-0-1-0-0-0-1-1-1-1-1-1-1-1-1-1-0-0-1 -0-0-1-0-1-1-0-0-0-1-1-0-1-0-0-1-1-0-0 -0-1-1-1-0-0-0-0-0-1-0-0-0-1-1-0-1-0-0 -0-1-1-1-1-0-0-1-1-0-1-0-1-0-1-1-1-1-0 Refinement using reflections over entire image ONLY 4 spots found in bin 5 ONLY 4 spots found in bin 8 Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.51 97.01 0.9995 149.92 1.0336 19 6 Refined Fiducial constants (mm and degrees) CCX: 0.03 CCY: 0.02 CCOM: -0.0675 MAX. No. of Active Reflections= 37 1776 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 0 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.500000 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.00 0.00 0.00 Reciprocal cell dimensions: 0.018932 0.018932 0.011835 90.00 90.00 60.00 Total number of reflections = 257 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.33 deg. Number of reflections rejected: 0 Sum of (RO-RC)/D*)**2 = 0.00094271 Rms Resid = 0.110 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.067 -0.073 -0.004 Shifts 0.000 0.000 New -0.067 -0.073 -0.004 S.D. 0.012 0.009 Mosaic spread Old 0.338 Shifts 0.000 New 0.338 S.D. 0.037 Refined Orientation Angles PHIX PHIY PHIZ -0.069 -0.071 -0.004 Mosaic spread New 0.338 S.D. 0.037 Reciprocal cell parameters 0.018932 0.018932 0.011835 90.000 90.000 60.000 Real cell parameters 94.038 94.038 130.277 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009713 -0.000529 0.009666 -0.513055 0.263947 0.816766 0.010120 -0.005535 0.006446 0.534555 -0.646247 0.544625 0.012714 0.018097 0.002254 0.671584 0.716029 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.35 ***** shift in one or more missetting angles exceeds limit of 0.050 degrees or 2.50 standard deviations ***** Repeat measurement of this image using refined missetting angles *** As this is near to the start, repeat integration from the first image *** (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod Only 0 of the 58 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1658 Reflections generated: 475 Fully recorded 1183 Partials 20 Overlapped reflections 23 Too wide in phi Number of partials extending over 2 to 4 images 1019 79 28 THERE ARE 1763 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 *** Post-refinement will use partials extending over several images *** This is equivalent to including a POSTREF MULTI keyword. (To prevent this, include keywords POSTREF NOMULTI.) Reflections from up to 3 images will be used in the refinement of missetting angles. image FILENAME: ../images/original/mpr17_001.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_001.osc Filename: ../images/original/mpr17_001.osc ************************************************ Processing Image 1 Phi 0.00 to 1.00 ************************************************ 1658 Reflections generated: 475 Fully recorded 1183 Partials 20 Overlapped reflections 23 Too wide in phi Number of partials extending over 2 to 4 images 1019 79 28 THERE ARE 1763 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ***** WARNING ***** ***** WARNING ***** ***** WARNING ***** Because the fraction of fully recorded reflections is less than 0.33, partials will be included in the positional refinement. This fraction can be reset with keywords REFINE FULLFRAC eg: "REFINE FULLFRAC 0.5" will change it to 0.5 Refinement cycle 1 310 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.00 0.9988 149.81 1.0337 9 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0094 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9988 149.83 1.0334 9 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0085 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9989 149.83 1.0334 10 1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0083 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 260 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.015 0.011mm Background residual= 0.9 (peak scaled to 255) -0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-1-1-1-0-0-1-1-0-0-0-0-0-0-0-1-0-0-0 -0-0-0-1-1-1-1-1*1-1-0-0-1-0-0-0-0-0-0 -0-0-0-0-1-1*1*1*1*1*1-1-1-0-0-0-0-0-0 -0-1-0-0-1*1*1 2 3 2 3 2*1*1-0-0-0-0-0 -0-0-0-0-1*1 3 4 9 7 8 4 2*1-0-0-0-0-0 -0-1-0-1*1 2 5 9 I G H 8 4 1*1-1-0-1-0 -1-1-0-1*1 2 7 F P Q Q D 5 2-1-1-0-0-0 -0-1-0-1*1 3 7 H T Z S F 5 2-0-1-1-0-0 -0-0-0-1*1 2 6 F O W L C 4 1*1-0-1-0-0 -0-0-0-1*1 2 4 A E J B 7 2 1-1-0-0-0-0 -0-0-0-1*1*1 2 4 5 7 4 3 1*1-0-0-0-0-0 -0-0-1-0-1*1*1 2 2 2 1 1-1*1-0-0-0-0-0 -0-1-0-0-1-1*1*1*1*1-1-1-0-0-0-1-0-0-0 -0-0-0-0-0-0-1-1-1*1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 4 spots found in bin 5 ONLY 4 spots found in bin 7 Final rms residual: 0.049mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9998 149.97 1.0330 21 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0116 MAX. No. of Active Reflections= 34 1615 Reflections written to scratch file for integration image FILENAME: ../images/original/mpr17_002.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_002.osc Filename: ../images/original/mpr17_002.osc ************************************************ Processing Image 2 Phi 1.00 to 2.00 ************************************************ 1646 Reflections generated: 461 Fully recorded 1185 Partials 12 Overlapped reflections 21 Too wide in phi Number of partials extending over 2 to 4 images 1026 83 27 THERE ARE 1755 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.99 0.9986 149.79 1.0338 17 15 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: 0.0058 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0049 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9983 149.74 1.0340 18 18 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: 0.0050 23 Fulls to be measured 23 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.024 0.020mm Background residual= 1.0 (peak scaled to 255) -1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -1-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-0-1-0-1-0-0-0-0-0 -0-0-0-0-1-1-1*1*1*1*1*1-1-1-0-0-0-0-1 -0-1-0-0-1*1*1 2 3 3 3 2*1-1-0-0-0-0-0 -0-1-0-0-0*1 3 5 9 8 7 4 2*1-0-0-0-0-0 -0-0-1-1*1 2 5 B I I G 9 3 1*1*1-0-0-0 -0-0-1*1*1 3 8 H Q T P D 4 2*1*1-0-0-0 -0-0-0-1*1 3 8 I V Z S E 4 1-1-1-1-0-1 -0-0-0-1*1 2 6 G Q U M B 3 1*1-0-1-0-0 -0-0-1-1-1 2 4 9 F G B 5 2 1-1-1-0-0-0 -1-0-0-0-0*1 2 4 5 6 4 2 1-1-0-0-0-0-0 -1-0-1-0-1-1*1 2 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-1*1*1*1-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-1-1-1-0-0-0-0-0-0-0-1 -0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-1-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-1-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-1-0-0 Refinement using reflections over entire image ONLY 2 spots found in bin 5 ONLY 3 spots found in bin 8 Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.07 1.0000 149.99 1.0331 17 0 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.03 CCOM: 0.0051 MAX. No. of Active Reflections= 32 1613 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 0 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.354705 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.07 0.00 Reciprocal cell dimensions: 0.018932 0.018932 0.011835 90.00 90.00 60.00 Total number of reflections = 226 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.29 deg. Number of reflections rejected: 0 Sum of (RO-RC)/D*)**2 = 0.00065889 Rms Resid = 0.098 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 -0.011 0.006 Shifts 0.000 0.000 New 0.005 -0.011 0.006 S.D. 0.011 0.009 Mosaic spread Old 0.180 Shifts 0.000 New 0.180 S.D. 0.036 Refined Orientation Angles PHIX PHIY PHIZ -0.064 -0.082 0.001 Mosaic spread New 0.180 S.D. 0.036 Reciprocal cell parameters 0.018932 0.018932 0.011835 90.000 90.000 60.000 Real cell parameters 94.038 94.038 130.277 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009713 -0.000529 0.009666 -0.513055 0.263946 0.816766 0.010120 -0.005535 0.006446 0.534555 -0.646246 0.544625 0.012714 0.018097 0.002254 0.671584 0.716029 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.19 image FILENAME: ../images/original/mpr17_003.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_003.osc Filename: ../images/original/mpr17_003.osc ************************************************ Processing Image 3 Phi 2.00 to 3.00 ************************************************ 1403 Reflections generated: 705 Fully recorded 698 Partials 4 Overlapped reflections 7 Too wide in phi Number of partials extending over 2 to 4 images 650 27 6 THERE ARE 1494 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 289 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9988 149.82 1.0334 11 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: 0.0013 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.78 1.0334 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0030 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9985 149.77 1.0335 8 8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0028 40 Fulls to be measured 40 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.011 -0.018mm Background residual= 1.1 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0-0 -0-1-0-0-1-1-0-1-0-0-1-0-0-0-1-0-1-0-0 *0-1-1-0-0-1-0*1-1*1-1-1-0-0-0-0-0-0-0 -0-0-1-1-1-1-1*1*1*1*1*1*1-0-0-0-0-1-0 -0-1-0-1-1-1*1 2 2 3 2 2*1-1-1-0-0-0-0 -0-0-0-1-1*1 2 4 5 8 5 5 2*1*1-0-0-0-1 -0-1-0-1*1 2 4 9 C H C 9 4 2*1-0-0-0-0 -0-1-1-1*1 3 6 F L S L E 5 2*1-1-0-0-0 -0-1-1-1*2 3 8 H R Z T H 6 2*1-1-0-0-0 -1-1-1*1*2 3 7 G T W S E 5 2*1-1-1-0-0 -1-0-1*1*1 2 5 B M K J 8 4 1-1-1-0-0-0 -1-1-1-1*1*2 3 6 B 8 9 3 2*1-1-0-0-0-0 -0-1-1*1*1*1*2 2 4 3 3 2*1*1-1-0-0-0-0 -1-0-0-1-1*1*1*1*2*1*1*1*1-0-0-0-1-0-0 -0-0-0-0-1*1-1-1-1*1-1-1-1-0-1-0-0-1-0 -0-1-0-1-0-1-1-0-1-0-1-1-1-0-1-0-1-1-0 *0-0-0-0-1-0-0-0-0-1-0-1-0-0-1-0-0-0-0 -0-0*0-0-0-0-1-1-1-1-0-1-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 3 ONLY 2 spots found in bin 5 ONLY 2 spots found in bin 6 ONLY 1 spots found in bin 7 Only 49 reflections found (including those from central region Reducing I/sigma(I) threshold from 20 to 15 and increment from 5 to 4 These reduced values will be used on all subsequent images These parameters can be set using subkeyword IMIN on REFINEMENT keyword ONLY 4 spots found in bin 7 Final rms residual: 0.051mm; Weighted residual 0.5 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.06 0.9998 149.97 1.0331 16 -1 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: 0.0060 MAX. No. of Active Reflections= 31 1392 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 0 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.188884 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 -0.08 0.00 Reciprocal cell dimensions: 0.018932 0.018932 0.011835 90.00 90.00 60.00 Total number of reflections = 367 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.26 deg. Number of reflections rejected: 0 Sum of (RO-RC)/D*)**2 = 0.00084257 Rms Resid = 0.087 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.006 0.005 -0.007 Shifts 0.000 0.000 New 0.006 0.005 -0.007 S.D. 0.011 0.011 Mosaic spread Old 0.129 Shifts 0.000 New 0.129 S.D. 0.025 Refined Orientation Angles PHIX PHIY PHIZ -0.058 -0.078 -0.005 Mosaic spread New 0.129 S.D. 0.025 Reciprocal cell parameters 0.018932 0.018932 0.011835 90.000 90.000 60.000 Real cell parameters 94.038 94.038 130.277 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009713 -0.000529 0.009666 -0.513055 0.263946 0.816766 0.010120 -0.005535 0.006446 0.534555 -0.646246 0.544625 0.012714 0.018097 0.002254 0.671584 0.716029 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.16 image FILENAME: ../images/original/mpr17_004.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_004.osc Filename: ../images/original/mpr17_004.osc ************************************************ Processing Image 4 Phi 3.00 to 4.00 ************************************************ 1325 Reflections generated: 747 Fully recorded 578 Partials 4 Overlapped reflections 3 Too wide in phi Number of partials extending over 2 to 4 images 553 12 4 THERE ARE 1412 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 296 Fulls and partials to be measured 3 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9989 149.84 1.0334 15 4 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0080 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0335 13 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0084 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 13 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0082 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9988 149.82 1.0334 12 5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0079 51 Fulls to be measured 51 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 0.003mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1-0*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1*1*1-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 2 4 7 8 7 5 3*1-0-0-0-0-0 -0-0-0*1*1 2 4 9 F H G A 5 2*1-0-0-0-0 -0-0-0*1*1 2 6 E N S P F 6 2*1-0-0-0-0 -0-0-0*1*1 2 7 G R Z U I 7 2*1-0-0-0-0 -0-0-0*1*1 2 6 E P W P E 5 2*1-0*1-0-0 -0-0-0*1*1 2 4 A G J E 8 3 1-1-0-0-0-0 -0-0-0-0*1*1 2 5 7 8 6 3 2*1-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 1*1*1-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-1-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0 Refinement using reflections over entire image Final rms residual: 0.059mm; Weighted residual 0.5 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9995 149.92 1.0332 23 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0096 MAX. No. of Active Reflections= 29 1318 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.162078 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 -0.08 -0.01 Reciprocal cell dimensions: 0.018932 0.018932 0.011835 90.00 90.00 60.00 Total number of reflections = 496 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 12 Sum of (RO-RC)/D*)**2 = 0.00023395 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.010 -0.035 -0.048 0.019103 0.011918 Shifts -0.003 0.009 0.000005 0.000008 New -0.010 -0.038 -0.040 0.019108 0.011926 S.D. 0.007 0.015 0.000005 0.000010 Mosaic spread Old 0.465 Shifts 0.008 New 0.472 S.D. 0.014 Refined Orientation Angles PHIX PHIY PHIZ -0.069 -0.115 -0.045 Mosaic spread New 0.472 S.D. 0.014 Reciprocal cell parameters 0.019108 0.019108 0.011926 90.000 90.000 60.000 Real cell parameters 93.169 93.169 129.282 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009804 -0.000534 0.009741 -0.513055 0.263947 0.816765 0.010215 -0.005587 0.006495 0.534555 -0.646247 0.544625 0.012833 0.018266 0.002271 0.671584 0.716029 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.27 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_005.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_005.osc Filename: ../images/original/mpr17_005.osc ************************************************ Processing Image 5 Phi 4.00 to 5.00 ************************************************ 1457 Reflections generated: 589 Fully recorded 868 Partials 4 Overlapped reflections 13 Too wide in phi Number of partials extending over 2 to 4 images 781 50 13 THERE ARE 1552 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.97 0.9913 148.69 1.0341 16 24 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0056 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9893 148.40 1.0341 11 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0145 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.39 1.0340 11 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0154 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0157 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0160 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0160 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0160 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0160 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0160 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9892 148.38 1.0341 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0160 38 Fulls to be measured 38 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.005 0.014mm Background residual= 0.4 (peak scaled to 255) -0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0-0*0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0*0*0*0*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0*0-0*1*1 2 3 3 3 2*1-0-0-0-0-0-0 -0-0-0*0*0*1 2 5 8 9 7 5 2*1*0*0-0-0-0 -0-0-0-0*1 2 4 A F I G A 4 1*1-0-0-0-0 -0-0-0*0*1 2 6 E N T P F 5 2*0*0*0-0-0 -0-0-0*0*1 2 7 G S Z U G 5 2*1*0-0-0-0 -0-0-0-0*1 2 5 D P U O D 4 1*0*0-0-0-0 -0-0-0-0*0 1 3 8 G G D 7 2 1-0-0-0-0-0 -0-0-0-0-0*1 2 4 6 6 5 2 1*0*0-0-0-0-0 -0-0-0-0-0*0*1 1 2 2 1 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*0*0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9896 148.44 1.0340 13 -12 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0107 MAX. No. of Active Reflections= 31 1440 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.273424 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.12 -0.05 Reciprocal cell dimensions: 0.019108 0.019108 0.011926 90.00 90.00 60.00 Total number of reflections = 347 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 9 Sum of (RO-RC)/D*)**2 = 0.00011397 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.011 0.008 0.011 0.019075 0.011911 Shifts -0.002 0.001 0.000005 0.000004 New 0.011 0.007 0.012 0.019079 0.011915 S.D. 0.007 0.016 0.000007 0.000010 Mosaic spread Old 0.358 Shifts 0.009 New 0.366 S.D. 0.017 Refined Orientation Angles PHIX PHIY PHIZ -0.058 -0.109 -0.033 Mosaic spread New 0.366 S.D. 0.017 Reciprocal cell parameters 0.019079 0.019079 0.011915 90.000 90.000 60.000 Real cell parameters 93.311 93.311 129.400 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009789 -0.000533 0.009732 -0.513055 0.263947 0.816765 0.010199 -0.005579 0.006489 0.534555 -0.646247 0.544625 0.012813 0.018238 0.002269 0.671584 0.716029 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.30 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_006.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_006.osc Filename: ../images/original/mpr17_006.osc ************************************************ Processing Image 6 Phi 5.00 to 6.00 ************************************************ 1565 Reflections generated: 554 Fully recorded 1011 Partials 4 Overlapped reflections 17 Too wide in phi Number of partials extending over 2 to 4 images 894 62 22 THERE ARE 1660 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9906 148.59 1.0339 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0014 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0009 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0012 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.97 0.9907 148.61 1.0339 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0013 36 Fulls to be measured 36 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.012 0.001mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 2 2 2 2*1*1-0-0-0-0-0 -0-0-0-1*1*1 2 4 7 6 7 4 2*1-0-0-0-0-0 -0-0-1-0*1 2 5 9 G G F 9 4 1*1-0-0-0-0 -0-0-0-0*1 3 7 F P R P E 5 2*1-0-0-0-0 -0-0-0*1*1 3 8 H U Z U G 6 2*1-1-0-0-0 -0-0-0-1*1 2 7 G R W O E 5 2-1-0-0-0-0 -0-0-1-0*1 2 4 A G J E 7 3 1-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 7 5 3 1*1-0-0-0-0-0 -0-0-0-0-1*1*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9910 148.65 1.0339 17 -5 Refined Fiducial constants (mm and degrees) CCX: 0.02 CCY: 0.00 CCOM: -0.0036 MAX. No. of Active Reflections= 31 1544 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.301237 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 -0.11 -0.03 Reciprocal cell dimensions: 0.019079 0.019079 0.011915 90.00 90.00 60.00 Total number of reflections = 413 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 17 Sum of (RO-RC)/D*)**2 = 0.00009011 Rms Resid = 0.027 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 -0.025 0.002 0.019126 0.011949 Shifts 0.001 -0.003 0.000002 0.000000 New -0.004 -0.024 -0.002 0.019129 0.011948 S.D. 0.005 0.011 0.000003 0.000007 Mosaic spread Old 0.438 Shifts -0.003 New 0.435 S.D. 0.010 Refined Orientation Angles PHIX PHIY PHIZ -0.064 -0.133 -0.035 Mosaic spread New 0.435 S.D. 0.010 Reciprocal cell parameters 0.019129 0.019129 0.011948 90.000 90.000 60.000 Real cell parameters 93.071 93.071 129.039 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009814 -0.000535 0.009759 -0.513055 0.263946 0.816765 0.010225 -0.005593 0.006507 0.534555 -0.646246 0.544625 0.012846 0.018285 0.002276 0.671584 0.716028 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.33 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_007.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_007.osc Filename: ../images/original/mpr17_007.osc ************************************************ Processing Image 7 Phi 6.00 to 7.00 ************************************************ 1556 Reflections generated: 494 Fully recorded 1062 Partials 4 Overlapped reflections 18 Too wide in phi Number of partials extending over 2 to 4 images 942 63 23 THERE ARE 1663 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 309 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.99 0.9885 148.27 1.0340 11 -2 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.03 CCOM: -0.0042 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0339 11 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0076 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9880 148.21 1.0339 10 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0062 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.01 0.9881 148.21 1.0338 10 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 28 Fulls to be measured 28 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.004 -0.003mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1-0-0*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 2*1*1-0-0-0-0-0 -0-0-0-0-1*1 2 4 6 8 6 5 2*1-0-0-0-0-0 -0-0-0-0*1 2 4 9 E H E A 4 2-1-0-0-0-0 -0-0-0*1*1 2 6 E M S O F 6 2*1*1-0-0-0 -0-0-0-1*1 2 7 G S Z V H 6 2*1*1-0-0-0 -0-0-0-1*1 2 6 E R W R E 5 1*1-0-0-0-0 -0-0-0*1*1 2 4 A I J G 8 3 1-1-0-1-0-0 -0-0-0-0-1*1 2 5 8 8 6 3 2*1-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 96.97 0.9879 148.19 1.0342 15 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0078 MAX. No. of Active Reflections= 33 1534 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.332316 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 -0.13 -0.03 Reciprocal cell dimensions: 0.019129 0.019129 0.011948 90.00 90.00 60.00 Total number of reflections = 515 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.08 deg. Number of reflections rejected: 15 Sum of (RO-RC)/D*)**2 = 0.00009438 Rms Resid = 0.025 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.008 0.002 -0.006 0.019137 0.011948 Shifts -0.001 0.002 0.000000 0.000001 New -0.008 0.001 -0.004 0.019137 0.011948 S.D. 0.004 0.009 0.000002 0.000005 Mosaic spread Old 0.437 Shifts -0.001 New 0.437 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.071 -0.131 -0.039 Mosaic spread New 0.437 S.D. 0.007 Reciprocal cell parameters 0.019137 0.019137 0.011948 90.000 90.000 60.000 Real cell parameters 93.029 93.029 129.038 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009818 -0.000535 0.009759 -0.513055 0.263946 0.816765 0.010230 -0.005596 0.006507 0.534555 -0.646246 0.544625 0.012852 0.018293 0.002276 0.671584 0.716029 0.190467 Smoothed value for refined mosaic spread (including safety factor): 0.35 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_008.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_008.osc Filename: ../images/original/mpr17_008.osc ************************************************ Processing Image 8 Phi 7.00 to 8.00 ************************************************ 1587 Reflections generated: 469 Fully recorded 1118 Partials 18 Overlapped reflections 26 Too wide in phi Number of partials extending over 2 to 4 images 970 67 25 THERE ARE 1696 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 264 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.93 0.9876 148.15 1.0342 18 -11 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0011 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0037 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.94 0.9877 148.15 1.0341 16 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.00 CCOM: 0.0034 28 Fulls to be measured 28 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 0.000mm Background residual= 1.3 (peak scaled to 255) -0-1-0*0-1-1-1-1-1-1-1-1-1-0-1-1-0-1-0 -1-1-0-0-0-0-1-1-1-0-0-1-0-0-1-1-0-1-0 -1*0-0-0-0-1-0-1-1-0-0-0-1-0-0-0-1-1-0 -0-1-1-1-1-1-0-1*1-1-1-1-1-0-0-1-1-0-0 -1-1-1-0-1-1*1*1*2*2*1*1-1-1-0-1-1-1-0 -1-1-1-1-1-1*2 2 3 3 4 2*1*1-1-1-0-1-1 -0-0-0-1-1*1 3 5 8 8 8 5 3*2-1-1-0-0-1 -1-1-1-1*1 2 4 9 F I G B 5 2*1-1-0-0-0 -0-1-1-1*1 3 6 E N S Q G 7 2-1-1-1-1-1 -1-1-1-1*1 3 7 G R Z W J 7 3-1-1-0-1-1 -0-1-1-1*1 3 6 F Q X R G 6 2*1-1-0-1-1 -1-1-1-1*1 2 4 A I L G 9 4 2-1-1-0-1-1 -1-1-0-1*1*2 3 5 8 9 6 4 2*1-1-1-0-1-1 -1-0-1-1-1*1*2 3 3 3 2 1*1-1-0-0-0-1-0 -1-1-0-1-0-1*1-1*2*1*1*1-1-1-1-1-1-1-0 -1-1-1-0-1-1-1-1*1-1-1-1-1-1-0-1-0-1-1 -1-1-0-0-0-0-0-1-1-1-1-1-1-0-1-1-0-0-0 -0-0-0-1-1-1-0-1-1-0-1-0-1-0-0-0-0-0-1 -1-1-0-0-0-1-0-1-0-0-0-1-1-1-0-1-1-1-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.95 0.9878 148.17 1.0340 17 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0018 MAX. No. of Active Reflections= 31 1543 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.353322 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.13 -0.04 Reciprocal cell dimensions: 0.019137 0.019137 0.011948 90.00 90.00 60.00 Total number of reflections = 689 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.08 deg. Number of reflections rejected: 23 Sum of (RO-RC)/D*)**2 = 0.00014218 Rms Resid = 0.026 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 -0.007 0.011 0.019147 0.011962 Shifts -0.001 0.004 0.000001 0.000003 New -0.002 -0.009 0.015 0.019148 0.011965 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.460 Shifts 0.003 New 0.463 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.074 -0.139 -0.024 Mosaic spread New 0.463 S.D. 0.006 Reciprocal cell parameters 0.019148 0.019148 0.011965 90.000 90.000 60.000 Real cell parameters 92.977 92.977 128.858 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009824 -0.000535 0.009773 -0.513055 0.263946 0.816765 0.010236 -0.005599 0.006517 0.534555 -0.646246 0.544625 0.012859 0.018303 0.002279 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.37 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_009.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_009.osc Filename: ../images/original/mpr17_009.osc ************************************************ Processing Image 9 Phi 8.00 to 9.00 ************************************************ 1596 Reflections generated: 451 Fully recorded 1145 Partials 24 Overlapped reflections 26 Too wide in phi Number of partials extending over 2 to 4 images 977 79 27 THERE ARE 1697 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 273 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.98 0.9871 148.06 1.0338 15 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0043 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 14 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0069 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 96.99 0.9869 148.04 1.0338 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0062 27 Fulls to be measured 27 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.001 -0.001mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 *0-0-1-0-0-1-1-0*1*1*1-0-0-0-0-0-0-0-0 -0-0-1-0-0-1*1*1*1*1*1*1*1-0-1-0-0-0-0 -0-0-0-1-0*1*1 2 3 3 3 2*1-1-0-0-0-0-0 -0-0-1-0-1*1 2 5 8 8 7 5 2*1*1-0-0-0-0 -0-0-0-0*1 2 5 A G H G A 4 2*1-0-0-0-0 -0-0-0-1*1 2 7 F P S Q G 6 2*1-0-0-0-0 -0-1-0-0*1 2 7 H U Z W J 7 2*1-1-0-0-0 -0-1-0-0*1 2 6 F S X T G 6 2*1-0-0-0-0 -0-0-0-0*1 2 4 A I L I 9 4 1*1-0-0-0-0 -0-0-0-0*1*1 2 5 8 8 7 4 2*1-0-0-0-0-0 -0-1-0-0-1*1*1 2 2 3 2 2*1-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-0*1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9872 148.09 1.0335 16 -12 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0016 MAX. No. of Active Reflections= 32 1546 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.372235 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.14 -0.02 Reciprocal cell dimensions: 0.019148 0.019148 0.011965 90.00 90.00 60.00 Total number of reflections = 765 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 24 Sum of (RO-RC)/D*)**2 = 0.00017256 Rms Resid = 0.028 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.004 0.007 0.019155 0.011969 Shifts 0.000 -0.001 0.000000 0.000000 New 0.002 0.004 0.006 0.019155 0.011969 S.D. 0.003 0.008 0.000002 0.000004 Mosaic spread Old 0.481 Shifts -0.001 New 0.480 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.072 -0.135 -0.018 Mosaic spread New 0.480 S.D. 0.006 Reciprocal cell parameters 0.019155 0.019155 0.011969 90.000 90.000 60.000 Real cell parameters 92.943 92.943 128.813 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009828 -0.000535 0.009776 -0.513055 0.263947 0.816765 0.010239 -0.005601 0.006519 0.534555 -0.646246 0.544625 0.012864 0.018310 0.002280 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.39 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_010.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_010.osc Filename: ../images/original/mpr17_010.osc ************************************************ Processing Image 10 Phi 9.00 to 10.00 ************************************************ 1640 Reflections generated: 446 Fully recorded 1194 Partials 18 Overlapped reflections 27 Too wide in phi Number of partials extending over 2 to 4 images 1018 86 33 THERE ARE 1753 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 301 Fulls and partials to be measured Final rms residual: 0.024mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9868 148.02 1.0337 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: -0.0052 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9866 147.99 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 26 Fulls to be measured 26 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.015 0.010mm Background residual= 0.6 (peak scaled to 255) -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0-0*0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*0-0-0-0-0-0-0-0 -0*0-0-0-0*1*1 2 3 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*1 2 5 7 8 6 4 2*1*0-0-0-0-0 -0-0-0-0*1 2 4 9 F H E 9 3 1-0-0-0-0-0 -0-0-0-0*1 2 6 F N S N D 5 2*1-0-0-0-0 -0-0-0*0*1 2 7 G S Z S F 5 1*1-0-0-0-0 -0-0-0*0*1 2 5 F P V N B 4 1*1-0-0-0-0 -0-0-0-0*1 1 4 9 F H C 6 2 1*0-0-0-0-0 -0-0-0-0*1*1 2 4 7 5 5 2 1*0-0-0-0-0-0 -0-0-0-0*0*1*1 2 2 2 2 1*0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9867 148.01 1.0338 13 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: -0.0024 MAX. No. of Active Reflections= 34 1595 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.388731 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.14 -0.02 Reciprocal cell dimensions: 0.019155 0.019155 0.011969 90.00 90.00 60.00 Total number of reflections = 816 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 28 Sum of (RO-RC)/D*)**2 = 0.00019904 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 -0.003 0.018 0.019160 0.011982 Shifts 0.001 -0.001 0.000000 -0.000001 New -0.002 -0.002 0.018 0.019160 0.011981 S.D. 0.003 0.008 0.000002 0.000004 Mosaic spread Old 0.495 Shifts -0.001 New 0.494 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.075 -0.137 0.000 Mosaic spread New 0.494 S.D. 0.006 Reciprocal cell parameters 0.019160 0.019160 0.011981 90.000 90.000 60.000 Real cell parameters 92.919 92.919 128.683 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009830 -0.000535 0.009786 -0.513055 0.263947 0.816765 0.010242 -0.005602 0.006525 0.534555 -0.646246 0.544625 0.012867 0.018315 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.40 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_011.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_011.osc Filename: ../images/original/mpr17_011.osc ************************************************ Processing Image 11 Phi 10.00 to 11.00 ************************************************ 1680 Reflections generated: 416 Fully recorded 1264 Partials 20 Overlapped reflections 34 Too wide in phi Number of partials extending over 2 to 4 images 1061 106 32 THERE ARE 1803 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9864 147.96 1.0332 8 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0022 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0022 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.09 0.9865 147.97 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0002 20 Fulls to be measured 20 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.024 0.023mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1*1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0*1*1*1 3 3 4 2 2*1-0-0-0-0-0-0 -0-0-0-0*1*1 3 7 8 A 6 5 2*1-0-0-0-0-0 -0-0-1-0*1 2 5 D H K F 9 3 1*1-0-0-0-0 -0-0-0*1*1 3 7 H Q U O D 4 1-0-0-0-0-0 -0-0-0*1*1 3 8 I U Z S E 5 1-1-0-0-0-0 -0-0-0-1*1 2 6 F R S N A 4 1-0-0-0-0-0 -0-0-0-0*1 1 4 8 G F C 5 2 1-0-0-0-0-0 -0-0-0-0-0*1 2 3 6 5 4 2 1-0-1-0-0-0-0 -0-0-0-0-1-1*1 2 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-1-0-0-0*1-0-0-0*0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9861 147.92 1.0336 16 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: -0.0022 MAX. No. of Active Reflections= 38 1626 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.403149 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.14 0.00 Reciprocal cell dimensions: 0.019160 0.019160 0.011981 90.00 90.00 60.00 Total number of reflections = 843 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 30 Sum of (RO-RC)/D*)**2 = 0.00020849 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 -0.004 -0.002 0.019161 0.011982 Shifts -0.001 0.002 0.000000 0.000001 New -0.002 -0.005 0.000 0.019161 0.011983 S.D. 0.003 0.007 0.000002 0.000004 Mosaic spread Old 0.501 Shifts 0.000 New 0.501 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.078 -0.141 0.000 Mosaic spread New 0.501 S.D. 0.006 Reciprocal cell parameters 0.019161 0.019161 0.011983 90.000 90.000 60.000 Real cell parameters 92.911 92.911 128.667 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009787 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006526 0.534555 -0.646246 0.544625 0.012869 0.018316 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.42 image FILENAME: ../images/original/mpr17_012.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_012.osc Filename: ../images/original/mpr17_012.osc ************************************************ Processing Image 12 Phi 11.00 to 12.00 ************************************************ 1693 Reflections generated: 378 Fully recorded 1315 Partials 30 Overlapped reflections 32 Too wide in phi Number of partials extending over 2 to 4 images 1095 111 34 THERE ARE 1814 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 267 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9864 147.96 1.0332 16 -12 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0093 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.06 0.9865 147.97 1.0331 18 -13 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.02 CCOM: -0.0087 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 0.003mm Background residual= 0.8 (peak scaled to 255) -0*0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1*1-0*1*1-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1*1-1-0-0-0-0-0 -0-0-0-0-1-1*1 2 3 2 2 2*1*1-0-0-0-0-0 -0-0-1-1-1*1 2 4 7 7 8 4 2*1-1-0-0-0-0 -0-1-0-0*1 2 5 9 H G H 9 4 1*1-1-0-0-0 -0-0-0-0*1 2 7 E Q R R E 5 2*1-0-0-0-0 -0-0*1-0*1 2 7 H U Z W H 6 2*1-0-0-0-0 -0-0-0-0*1 2 6 F R X P E 5 2*1-0-0-0-0 -0-0-0-0*1 2 4 A G K D 8 2 1*1-0-0-0-0 -0-0-0-0*1*1 2 5 6 8 4 3 1*1*1-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 1-1*1-1-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1-1-1-0-0-0-0-0 -0-0-0-0-0-0-0-0*1-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.041mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.08 0.9864 147.96 1.0333 12 -11 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.05 CCOM: -0.0041 MAX. No. of Active Reflections= 35 1631 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.415431 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.14 0.00 Reciprocal cell dimensions: 0.019161 0.019161 0.011983 90.00 90.00 60.00 Total number of reflections = 869 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 31 Sum of (RO-RC)/D*)**2 = 0.00020629 Rms Resid = 0.028 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.008 -0.001 0.019161 0.011983 Shifts 0.000 -0.001 0.000000 0.000000 New -0.004 0.008 -0.002 0.019161 0.011982 S.D. 0.003 0.007 0.000002 0.000003 Mosaic spread Old 0.509 Shifts 0.000 New 0.509 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ -0.080 -0.132 -0.002 Mosaic spread New 0.509 S.D. 0.005 Reciprocal cell parameters 0.019161 0.019161 0.011982 90.000 90.000 60.000 Real cell parameters 92.915 92.915 128.673 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009787 -0.513055 0.263946 0.816765 0.010242 -0.005602 0.006526 0.534555 -0.646246 0.544626 0.012868 0.018316 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.43 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1708 Reflections generated: 379 Fully recorded 1329 Partials 36 Overlapped reflections 31 Too wide in phi Number of partials extending over 2 to 4 images 1117 106 24 THERE ARE 1819 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 1 Phi 0.00 to 1.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 3.3 -0.008 -0.007 660 1.87 2.20 1444.1 9.2 14 0 654 0.986 2 6 63 63 136 21 19 2.2 0.014 -0.008 1125 0.70 -0.01 1541.3 10.0 0 0 489 0.980 3 6 63 136 193 21 21 3.5 0.007 -0.003 692 2.12 -2.19 1534.7 13.7 0 0 635 0.976 4 63 136 6 63 19 21 1.7 -0.005 0.002 2119 -0.28 0.38 1479.9 8.0 48 01817 0.995 5 63 136 63 136 19 19 0.7 -0.005 0.000 1809 -0.49 0.55 1416.1 5.3 0 55 200 1.000 6 63 136 136 193 19 21 2.1 -0.004 -0.003 2541 -0.08 -0.74 1629.8 7.2 0 01294 0.995 7 136 193 6 63 21 21 3.5 0.017 -0.005 439 -1.25 1.35 1247.0 9.9 14 0 837 0.977 8 136 193 63 136 21 19 1.7 -0.005 -0.020 977 -0.59 1.39 1462.1 6.8 12 0 591 0.981 9 136 193 136 193 21 21 4.7 0.010 -0.004 661 -2.29 -2.10 1520.4 11.0 0 0 624 0.977 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 660 RMSBG 3.3 Profile factor 0.45 -0-0-0-0-0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-0-0-1-0-]-0-0-0-0-0-0-] -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-]-0-0-]-] -0-0-0-0-0-0-0-0-1-1-0-1-1-0-0-0-0-0-]-]-] -0-0-0-0-1-0-1 0 1 1 1 2 1 1-0-1-0-0-]-]-] -0-]-1-1-1-1 1 2 3 3 3 3 3 2 2-1-0-0-0-]-] -0-0-0-1-1 2 2 3 5 6 7 7 6 4 2 1-1-0-0-]-] -0-0-1-1 1 2 3 6 8 C D D A 7 4 2 1-0-0-0-0 -]-0-0-1 1 2 5 9 E J L K G A 5 2 1-1-0-0-] -]-0-1-1 1 3 6 B J R U S L C 6 2 1-1-0-0-0 -0-0-0-1 2 3 7 D M V Z W M C 6 2 1-0-1-0-0 -0-0-0-1 2 3 7 D L U Y T I A 5 2 1-1-0-0-0 -0-0-0-1 1 2 6 B I O Q K C 7 4 2 1-1-0-0-0 -]-0-0-1 1 2 4 8 C F F C 7 4 3 2 1-1-0-0-0 -]-0-0-0-1 1 2 5 7 8 7 6 4 3 2 2-0-1-0-0-0 -0-]-0-0-0-1 1 2 3 4 3 3 3 2 2-1-1-0-0-0-0 -]-]-0-]-0-0-1 1 1 2 2 1 2 1-1-0-0-0-0-0-0 -]-]-0-]-]-0-0-1-1-1-1-1-1-1-1-0-1-0-0-0-0 -]-]-]-]-]-0-0-0-0-1-0-0-1-1-0-1-1-0-0-1-0 -]-]-]-]-0-]-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -]-]-]-0-]-]-0-]-0*0*0*0*0*0*0*0-0-0-0-0-0 Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1125 RMSBG 2.2 Profile factor 0.49 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0 1 2 4 5 5 5 4 3 2-1-0-0-0-0-] -0-0-0-0-0 1 2 4 7 A B B 9 6 3 1-0-0-0-0-0 -0-0-0-0-0 1 3 6 B H K J F 9 4 2-0-0-0-0-0 -0-]-0-0-1 1 4 8 G O T S M D 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 A J T Z X P E 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 I R X U M C 5 2-0-0-0-0-0 -0-0-0-0-1 1 3 7 E L O L E 8 3 1-0-0-0-0-0 -0-0-0-0-0 1 3 5 9 C E B 8 4 2 1-0-0-0-0-0 -]-0-0-0-0-1 1 3 5 6 6 5 4 2 1-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 3 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 692 RMSBG 3.5 Profile factor 0.46 -]-]-]-0-]-]-]-0-]-0-]-0-0-0-0-]-0-0-0-0-0 -]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-]-]-]-]-]-0-0-0-0-1-0-1-0-0-1-0-0-0-0-0 -]-]-]-0-0-0-0-1-0-0-1-1-1-1-1-1-1-0-0-0-0 -]-]-]-0-0-1-0 1 1 2 2 1 2 1-2-1-1-0-0-0-0 -]-]-0-0-0-0 1 2 2 3 4 3 3 3 2-1-1-0-1-0-0 -0-]-0-0-0 0 3 4 5 6 7 6 5 4 3 2-1-1-1-0-0 -0-0-0-0 1 2 4 7 9 C D C A 6 4 2 1-1-1-0-0 -]-0-0-1 0 2 5 A F K M K F A 5 3 2-1-0-0-0 -0-0-0-0 1 3 6 C K R V T M D 7 3 2-1-1-0-0 -0-0-0-1 1 3 7 D L U Z X Q F 7 3 2-1-1-0-0 -1-0-0-1 2 3 6 B J S W V O E 7 3 2-1-1-0-] -0-0-0-2 2 3 5 9 E L O N H A 5 2 1-1-0-0-] -0-0-1-2 1 2 4 6 9 D F E A 6 3 1 0-0-0-]-] -0-0-1-1-1 2 2 4 5 7 8 7 5 3 2 1-0-]-0-0-0 -0-0-0-1-1-1 2 3 3 4 4 3 2 2 1-0-0-0-0-0-] -0-0-0-1-1-1-1 1 2 2 2 1 1 1-1-0-0-0-0-]-] -0-0-0-0-0-0-1-1-1-1-0-1-0-0-0-0-0-]-]-]-] -0-0-0-0-0-1-1-1-0-1-1-0-0-0-0-0-0-0-]-]-] -0-0-0-0-0-0-1-0-0-1-0-0-0-0-]-]-0-0-]-]-] -]-0-0-]-0-]-1-0-0-0-0-0-0-0-]-]-0-]-]-]-] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2119 RMSBG 1.7 Profile factor 0.48 -0*0*0*0*0*0*0*0*0*0*0-0-0-0-0-]-0-]-0 -0-0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-] -0-0-0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-1-1 2 3 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 B B A 6 3 1-1-0-0-0-0 -0-0-0-0 1 3 6 D J K I C 5 2 1-0-0-0-0 -0-0-0-0 1 3 9 I Q T Q H 7 3 1-1-0-0-0 -0-0-0-1 1 4 9 J U Z V J 8 3 1-1-0-0-0 -0-0-0-0 1 3 8 H S X S H 7 3 1-1-0-0-0 -0-0-0-0 1 2 5 C K N J B 5 2 1-0-0-0-0 -0-0-0-0-1 1 3 6 A C A 6 3 1-1-0-0-0-0 -0-0-0-0-0-1 2 3 4 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0-0-0-0 -0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0-0-0 -0-0-]-0-0-0-0-0*0*0*0*0*0*0*0*0*0*0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1809 RMSBG 0.7 Profile factor 0.51 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 7 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 9 F H F A 4 1-0-0-0-0-0 -0-0-0-0-1 2 6 E N S P F 6 2-0-0-0-0-0 -0-0-0-0-1 2 7 H S Z U H 6 2-0-0-0-0-0 -0-0-0-0-1 2 6 F Q W Q F 5 1-0-0-0-0-0 -0-0-0-0-0 1 4 A H K F 8 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 6 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 2 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2541 RMSBG 2.1 Profile factor 0.46 -0-0-0-0-0-0-0-0-0-0-0-0-]-]-0-]-]-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-1 1 2 3 5 5 5 3 2 1-1-0-0-0-0 -0-0-1-1 1 2 4 7 A B A 7 4 2 1-0-1-0-0 -0-0-0-1 2 3 6 B H K I D 7 3 1-1-1-0-0 -0-0-0-1 2 4 8 G P T R I 9 4 1-1-1-0-0 -0-0-0-1 2 4 A I T Z W L A 4 1-1-1-0-0 -0-0-1-1 2 4 9 I S X T I 8 3 1-1-0-0-0 -0-0-0-1 2 3 7 E L O K C 6 2 1-1-0-0-0 -0-0-1-1 1 2 4 8 C D A 6 3 1 1-0-0-0-0 -0-0-0-0-1 1 2 4 5 5 4 3 2 1-1-0-0-0-0 -0-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-0-0-]-0-0-0-0-0-0-0-0-0-0-0-0-] Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 439 RMSBG 3.5 Profile factor 0.43 -]-]*]*0*0*]*0*0*0-0-]-0-]-0-]-0-]-0-]-0-] -0-0-0-0-0-0-1-0-0-]-]-1-]-0-0-0-]-0-0-0-] -]-]-0-0-]-]-]-0-1-0-0-1-0-1-1-]-0-0-0-0-0 -0-]-0-0-0-0-0-0-1-0-1-1-1-0-0-1-1-0-1-0-] -0-0-0-1-0-1-0 1 2 2 1 1 1 1-1-0-0-]-0-0-0 -]-]-0-0-]-1 1 2 2 3 2 2 2 2 1-0-0-0-0-0-0 -]-0-0-0-1 2 1 3 5 6 5 4 4 3 3 1-1-0-0-1-] -0-0-0-] 1 3 3 5 9 C C A 8 5 4 2 2-1-1-0-] -0-]-0-0 1 2 4 9 E J L J E 8 5 3 2-1-0-0-0 -0-0-0-1 1 3 5 C K R U S L B 6 3 1-1-1-0-0 -0-1-0-1 1 3 6 C M V Z Y O E 8 3 2-1-1-0-0 -0-0-0-2 2 3 5 A J S Y W O E 8 4 2-1-0-0-] -0-0-0-1 1 2 3 7 D K P P J C 6 3 1-1-0-0-] -0-0-1-1 1 1 2 4 7 B E E B 8 3 2 1-1-1-1-0 -]-1-0-1-0 1 2 2 3 5 6 6 5 4 2 2-1-0-1-]-0 -1-0-0-0-1-1 1 2 2 2 3 2 2 1 0-1-]-]-0-0-] -0-0-0-0-0-0-0 1 1 2 2 2 1 ]-0-0-]-0-]-]-0 -]-0-0-]-0-0-0-1-1-0-1-0-0-0-0-0-0-0-1-0-] -]-0-]-0-0-0-0-1-1-0-0-]-]-0-]-0-]-0-1-0-0 -0-0-0-]-1-0-0-0-1-1-0-0-]-0-0-]-]-0-0-0-] -0-0-]-]-]-0-0-0-1-]-0-0*0*1*0*]*0*0*0-]-0 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 977 RMSBG 1.7 Profile factor 0.48 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -0-0-0-0-0 1 2 4 7 9 9 8 6 4 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 8 C H I G B 6 3 1-1-0-0-0-0 -0-0-0-0-1 2 5 B J P S P H 9 4 2-1-0-0-0-0 -0-0-0-0-1 2 6 D M V Z V L B 5 2-1-0-0-0-0 -0-0-0-0-1 2 5 B L U Z V L B 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 F N Q N F 8 3 1-1-0-0-0-0 -0-0-0-0-0 1 2 5 8 C D C 9 5 2 1-0-0-0-0-0 -0-0-0-0-0-0 1 2 4 5 6 5 4 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *]*]*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 661 RMSBG 4.7 Profile factor 0.45 -0-0-0-0-1-1-0-0-0-0-0-0-]-]-]-]-0-]-]-]-] -0-1-0-0-0-0-1-1-1-1-0-0-]-0-]-]-]-]-]-]-] -1-1-1-1-1-1-1-1-1-1-0-0-0-0-0-]-]-]-]-]-] -0-0-1-1-1-1-1-1-2-1-1-1-0-0-0-]-]-]-]-]-0 -0-0-1-1-1-1-2 2 2 2 2 1 1 1-0-0-0-]-]-]-] -0-0-0-0-1-1 2 2 3 3 3 3 2 2 1-0-0-]-]-]-0 -0-0-0-0-1 1 3 3 4 5 6 6 5 3 2 1-1-]-]-]-] -0-0-1-1 2 2 3 5 7 9 B A 9 7 5 2 1-0-0-]-] -0-0-0-0 1 3 5 8 D H K J G B 6 3 1-0-0-]-] -0-0-0-1 2 3 6 B I P T S N E 7 3 1-1-]-]-0 -]-0-0-1 2 3 6 C L U Z Y Q F 8 3 1-1-1-0-0 -0-0-0-0 1 3 6 D L U Y W M D 6 3 1-1-1-0-0 -0-]-0-1 0 2 5 A H O P M F 8 5 2 1-1-0-0-0 -]-]-0-0 1 1 3 6 A D D B 8 5 3 2 1-0-1-0-0 -0-]-0-0-0 1 2 3 5 6 6 5 4 3 2 2-1-1-0-0-1 -]-]-]-]-0-0 1 1 2 3 3 3 3 2 2-1-1-1-1-0-0 -]-]-]-0-]-]-0 1 2 1 2 2 2 2-1-1-1-1-1-1-0 -]-]-]-]-]-0-0-0-1-0-1-0-1-1-1-1-2-0-1-1-0 -]-]-]-]-]-0-0-0-0-1-0-0-1-1-1-1-2-1-1-0-0 -]-]-]-]-]-]-0-]-0-0-1-0-1-0-1-1-1-1-1-0-0 -]-]-]-]-]-]-]-]-]-]-0-0-0-0-0-0-1-1-0-1-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 2 -1 74 -414.6 319.1 918 915 -521 65 1.6 0.0 -5.5 -25.3 275.8 I too -ve and gradient too steep -1 -14 -6 27 447.7 -4371.5 1358 998 4395 169 1.2 0.0 -0.9 34.9 970.9 Background plane gradient too steep -1 -17 -8 18 471.0 -5398.8 1455 1001 2184 169 1.2 0.0 -1.7 51.5 1149.9 Background plane gradient too steep Calculated detector error factor is 0.12 but input value of 0.07 will be used 6 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1615 Spots measured on this image 475 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 241 768 201 170 123 64 33 10 4 BGRATIO 1.6 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.1 1.4 2.0 2.0 2.5 65. 159. 169. 184. 196. 223. 294. 449. 747. 1544. 65. 159. 170. 184. 196. 221. 304. 552. 909. 1758. Maximum Intensity= 144013 Minimum Intensity= -521 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 21 45 52 54 65 62 91 85 475 36710 11470 6099 4117 1811 1386 477 141 4391 748 315 205 199 206 193 166 143 219 39.4 30.8 27.2 18.9 8.3 6.5 2.8 0.9 12.5 Profile fitted partials: Number 48 88 122 149 169 186 180 198 1140 11690 5890 5236 3061 2042 1163 444 114 2490 241 187 206 206 215 195 167 146 189 29.1 23.7 20.4 11.8 7.8 5.3 2.5 0.8 9.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 21 45 52 54 65 62 91 85 475 36453 11211 5823 4039 1853 1509 520 166 4350 547 247 208 210 203 192 164 145 205 54.1 34.6 24.1 16.7 8.4 6.9 3.0 1.1 13.0 Summation integration partials Number 48 88 122 149 169 186 180 198 1140 11605 5775 5066 3053 2131 1311 512 148 2512 241 187 206 206 215 195 167 146 189 28.8 23.3 19.8 11.9 8.2 6.0 2.9 1.0 9.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 959 1178 1931 2759 1499 1858 2260 SIGMA(IMEAN) 179 177 192 197 190 186 201 NUMBER 155 67 79 55 90 70 71 %age recorded 60 70 80 90 100 FULL IMEAN 5108 2769 3941 2165 3579 4350 SIGMA(IMEAN) 274 200 224 193 212 251 NUMBER 75 100 85 97 196 475 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 941220 215 43 30 8 2 2 0 0 0 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.2 for PARTIALS 7.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.007 -0.004 7 0.016 -0.003 0 0.000 0.000 0 0.000 0.000 51 0.015 -0.013 50 -0.013 -0.019 0 0.000 0.000 0 0.000 0.000 42 -0.010 0.001 35 -0.015 0.015 0 0.000 0.000 0 0.000 0.000 2 -0.067 -0.043 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 4 1610 Reflections written to MTZ file with batch number 1 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 6 3 11 4228.4 68.4 6.0 -9 6 -11 4554. 82. 991 665 0.674 0.373 0.49 0.14 Fully recorded -9 3 -11 3484. 124. 1069 689 0.206 0.408 0.00 0.59 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 36 6 2 4 0 0 0 0 52 Nhkls 0 2 18 3 1 2 0 0 0 0 26 Rfactor 0.000-0.112 0.135 0.097 0.133 0.021 0.000 0.000 0.000 0.000 0.076 SDratio 0.00 0.10 0.80 2.44 5.47 1.09 0.00 0.00 0.00 0.00 1.54 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 6 2 6 12 2 18 4 Nhkl 1 3 1 3 6 1 9 2 Rfactor 0.026 0.067 0.009 0.035 0.170 0.186 0.184 2.234 SDratio 1.29 3.27 0.18 0.91 1.02 3.91 0.63 0.40 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 2 Phi 1.00 to 2.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 2 1 30 82.9 768.3 875 963 23 78 1.1 0.0 17.2 3.3 546.8 Background plane gradient too steep -1 2 -1 -28 -414.6 319.1 918 915 -559 66 1.6 0.0 -6.0 -24.8 283.1 I too -ve and gradient too steep -4 -2 -5 0 -935.5 -1483.9 1087 864 27513 1191 1.0 4.1 -2.0 0.9 1497.5 Poor profile fit -1 -14 -6 -14 447.7 -4371.5 1359 999 5367 181 1.1 0.0 -2.0 33.9 972.7 Background plane gradient too steep -1 -17 -8 24 471.0 -5398.8 1455 1001 3534 184 1.3 0.0 -4.2 48.9 1160.9 Background plane gradient too steep Calculated detector error factor is 0.14 but input value of 0.07 will be used 8 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.4 have been rejected as outliers in the determination of the detector error 1613 Spots measured on this image 461 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 225 776 233 156 114 66 29 9 4 BGRATIO 1.6 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.2 1.9 2.3 2.9 2.1 66. 160. 166. 185. 193. 219. 302. 435. 729. 1840. 66. 160. 166. 186. 192. 222. 347. 519. 1238. 2022. Maximum Intensity= 167406 Minimum Intensity= -559 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 22 40 42 50 56 80 79 92 461 20515 13052 6295 3437 1821 1793 597 121 3717 594 410 219 204 203 193 160 141 220 30.4 28.7 25.5 15.7 8.6 8.7 3.3 0.8 11.3 Profile fitted partials: Number 47 92 131 152 166 167 197 200 1152 18869 5905 4039 3200 1691 1384 344 120 2647 335 195 195 205 210 195 166 144 190 32.1 21.6 16.6 13.0 6.9 6.2 1.9 0.8 9.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 22 40 42 50 56 80 79 92 461 20506 12972 6024 3304 1824 1876 674 143 3703 344 265 206 206 202 196 159 145 196 48.6 36.2 25.3 14.3 8.4 8.8 3.8 1.0 12.7 Summation integration partials Number 47 92 131 152 166 167 197 200 1152 18824 5827 3933 3201 1733 1509 420 153 2670 335 195 195 205 210 195 166 144 190 32.0 21.4 16.2 13.1 7.1 6.8 2.4 1.0 9.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 1330 1008 1461 1008 2477 2495 4170 SIGMA(IMEAN) 186 179 184 174 191 195 322 NUMBER 163 55 51 64 74 80 74 %age recorded 60 70 80 90 100 FULL IMEAN 1027 2665 4725 4260 3419 3703 SIGMA(IMEAN) 177 199 306 262 213 220 NUMBER 72 94 85 100 240 461 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1451200 198 35 18 7 3 4 0 1 1 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.1 for PARTIALS 6.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.014 0.031 6 0.009 -0.003 0 0.000 0.000 0 0.000 0.000 51 0.015 -0.044 47 -0.014 -0.021 0 0.000 0.000 1 0.017 0.025 51 -0.002 0.009 37 -0.016 0.014 0 0.000 0.000 0 0.000 0.000 5 -0.013 -0.025 1 -0.003 -0.030 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 4 1606 Reflections written to MTZ file with batch number 2 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 40 4 6 2 0 0 0 0 56 Nhkls 0 2 20 2 3 1 0 0 0 0 28 Rfactor 0.000****** 0.158 0.024 0.019 0.037 0.000 0.000 0.000 0.000 0.064 SDratio 0.00 1.51 0.88 0.74 0.61 1.14 0.00 0.00 0.00 0.00 0.92 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 6 0 8 6 8 12 14 Nhkl 1 3 0 4 3 4 6 7 Rfactor 0.004 0.034 0.000 0.057 0.034 0.096 0.376 0.720 SDratio 0.10 0.88 0.00 1.07 0.57 1.24 0.95 0.78 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 3 Phi 2.00 to 3.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 2 2 40 331.3 994.0 854 987 95682 1309 1.2 0.0 -19.6 15.9 645.3 Background plane gradient too steep 1 2 1 -24 82.9 768.3 875 963 -143 78 1.0 0.0 17.8 0.5 548.9 Background plane gradient too steep 10 -11 8 0 3269.5 -832.5 1026 1272 26998 1184 1.1 4.0 -2.0 -3.2 1518.9 Poor profile fit -5 1 -6 0 -1436.7 -889.2 1031 815 11893 671 1.0 4.1 -1.5 -0.2 1470.4 Poor profile fit -6 -2 -8 0 -1551.1 -1983.8 1134 804 36789 1575 1.1 4.0 -4.9 2.0 1486.6 Poor profile fit 6 -12 4 0 2327.2 -2022.1 1138 1181 17306 899 1.0 4.4 -1.9 -2.6 1492.0 Poor profile fit -1 -17 -8 41 469.5 -5398.9 1455 1001 7948 238 1.4 0.0 -5.0 47.7 1164.3 Background plane gradient too steep -1 -23 -14 -6 444.1 -7789.2 1680 998 -694 113 1.3 0.0 -3.9 60.2 567.8 I too -ve and gradient too steep 0 -27 -17 27 576.6 -9313.1 1824 1011 826 114 1.2 0.0 -1.8 30.5 579.5 Background plane gradient too steep Calculated detector error factor is 0.12 but input value of 0.07 will be used 13 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.9 have been rejected as outliers in the determination of the detector error 1392 Spots measured on this image 705 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 201 639 169 175 102 59 26 6 14 BGRATIO 1.3 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 1.0 1.1 1.8 2.1 2.6 2.4 113. 158. 169. 185. 194. 225. 286. 462. 850. 1725. 113. 158. 169. 185. 195. 226. 344. 578. 1340. 2139. Maximum Intensity= 252887 Minimum Intensity= -694 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 35 60 63 87 105 112 113 130 705 49804 9184 5590 4169 2042 1787 602 124 4975 1031 305 213 211 212 195 166 142 238 36.2 27.9 22.6 17.6 8.8 8.4 3.4 0.8 11.7 Profile fitted partials: Number 28 54 77 84 90 109 113 132 687 30209 5264 5011 2553 1964 1278 468 98 3075 470 183 205 198 212 192 166 146 194 44.1 21.9 19.3 10.9 8.1 6.1 2.6 0.7 9.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 35 60 63 87 105 112 113 130 705 49974 9019 5339 4032 2066 1876 679 123 4961 729 219 204 212 211 196 167 145 215 51.4 33.8 21.8 16.4 8.7 8.6 3.8 0.8 12.8 Summation integration partials Number 28 54 77 84 90 109 113 132 687 30047 5105 4845 2605 2012 1397 532 134 3086 470 183 205 198 212 192 166 146 194 43.9 21.3 18.7 11.2 8.3 6.7 3.0 0.9 9.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 1490 2347 1988 1564 4003 4149 1829 SIGMA(IMEAN) 185 200 197 180 266 264 182 NUMBER 97 53 40 40 48 59 42 %age recorded 60 70 80 90 100 FULL IMEAN 3428 3112 4521 3300 4273 4961 SIGMA(IMEAN) 278 208 229 211 269 311 NUMBER 46 42 39 44 137 705 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 951093 166 14 6 4 5 6 2 1 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.2 for PARTIALS 5.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 14 0.007 0.034 8 0.049 0.044 0 0.000 0.000 1 0.023 -0.089 64 0.017 -0.023 78 -0.004 -0.007 0 0.000 0.000 0 0.000 0.000 76 -0.013 0.020 69 -0.027 0.023 0 0.000 0.000 0 0.000 0.000 1 -0.055 -0.064 1 0.025 -0.163 0 0.000 0.000 Number of bad spots = 9 Number of spots with rejected peak pixels due to poor profile fit= 11 1378 Reflections written to MTZ file with batch number 3 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 6 3 8 762.6 18.0 6.5 9 -6 8 540. 34. 914 1214 2.877 0.203 0.78 0.02 Fully recorded 9 -3 8 881. 31. 836 1190 2.577 0.225 0.46 0.31 Fully recorded -6 9 -8 821. 29. 849 714 2.867 0.219 0.76 0.02 Fully recorded 9 5 21 1864.6 48.8 5.9 -14 9 -21 2254. 68. 1041 446 2.395 0.217 0.29 0.50 Fully recorded -14 5 -21 1452. 70. 1149 480 2.154 0.233 0.04 0.73 Fully recorded 17 9 16 766.4 58.6 5.4 26 -17 16 311. 85. 855 1702 2.836 0.226 0.72 0.05 Fully recorded 26 -9 16 1180. 81. 625 1630 2.523 0.249 0.40 0.35 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 14 103 27 0 0 0 0 0 0 144 Nhkls 0 7 51 13 0 0 0 0 0 0 71 Rfactor 0.000-0.852 0.198 0.069 0.000 0.000 0.000 0.000 0.000 0.000 0.133 SDratio 0.00 0.60 1.72 2.54 0.00 0.00 0.00 0.00 0.00 0.00 1.83 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 7 9 12 16 24 26 20 30 Nhkl 3 4 6 8 12 13 10 15 Rfactor 0.125 0.081 0.073 0.092 0.206 0.128 0.155 1.060 SDratio 3.42 2.46 1.92 2.34 1.72 2.20 0.81 0.68 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 4 Phi 3.00 to 4.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 2 2 -68 331.2 994.0 854 987 105713 1461 1.2 0.0 -21.3 18.2 645.4 Background plane gradient too steep 1 -2 1 0 414.7 -319.0 977 995 -86 55 1.1 1.1 6.1 8.6 198.0 Background plane gradient too steep 2 -3 2 0 746.8 -366.6 982 1027 5334 637 1.1 5.6 2.9 21.2 539.6 Poor profile fit, gradient too steep 2 -11 0 0 1221.8 -2655.1 1197 1073 24188 1051 1.2 4.0 -2.4 -1.6 1484.0 Poor profile fit 24 -31 10 0 8292.2 -4124.4 1336 1761 -1353 200 1.0 1.6 -1.0 -2.6 879.5 Intensity too negative -1 -17 -8 -27 471.0 -5398.8 1455 1000 40824 723 1.3 0.0 -2.4 40.5 1177.8 Background plane gradient too steep 0 -27 -17 28 581.2 -9312.8 1823 1011 872 115 1.2 0.0 -2.1 28.3 594.9 Background plane gradient too steep Calculated detector error factor is 0.11 but input value of 0.07 will be used 11 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1318 Spots measured on this image 747 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 148 636 155 154 118 56 31 11 7 BGRATIO 1.1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 1.6 0.8 0.8 0.9 1.0 1.1 1.5 1.9 1.9 1.7 192. 157. 167. 185. 196. 220. 292. 450. 790. 1744. 210. 157. 168. 185. 198. 225. 324. 562. 1024. 1875. Maximum Intensity= 280516 Minimum Intensity= -1353 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 34 72 81 92 104 108 126 130 747 42127 7909 7151 3621 2645 1882 504 149 4652 837 243 220 207 212 195 162 143 221 42.0 28.3 27.7 16.3 11.2 8.5 2.9 1.0 13.1 Profile fitted partials: Number 20 39 63 65 74 101 110 99 571 30836 4692 4629 3373 1951 1031 356 134 2822 479 170 200 208 213 192 167 143 193 50.3 22.9 18.9 11.3 8.2 4.9 2.0 0.9 9.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 34 72 81 92 104 108 126 130 747 41877 7612 6852 3544 2687 2006 561 194 4612 615 206 222 206 212 196 164 146 208 56.4 30.8 25.1 15.6 11.0 9.0 3.2 1.3 13.8 Summation integration partials Number 20 39 63 65 74 101 110 99 571 30836 4599 4481 3333 2027 1133 417 177 2842 479 170 200 208 213 192 167 143 193 50.2 22.4 18.3 11.2 8.5 5.4 2.4 1.2 9.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 1978 2850 1866 4703 2129 2106 2334 SIGMA(IMEAN) 186 205 192 255 197 183 204 NUMBER 82 24 25 23 39 36 44 %age recorded 60 70 80 90 100 FULL IMEAN 4814 2208 4796 6018 1698 4612 SIGMA(IMEAN) 348 187 300 285 183 272 NUMBER 46 33 40 43 136 747 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1071038 140 18 7 2 3 1 1 0 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.3 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 13 0.008 0.043 9 0.017 0.062 0 0.000 0.000 0 0.000 0.000 88 0.007 -0.009 74 -0.004 0.001 1 0.098 -0.107 1 0.107 0.024 72 -0.011 -0.001 81 -0.004 0.008 1 0.105 0.051 0 0.000 0.000 3 -0.028 -0.091 1 0.019 -0.021 0 0.000 0.000 Number of bad spots = 7 Number of spots with rejected peak pixels due to poor profile fit= 3 1309 Reflections written to MTZ file with batch number 4 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 7 3 9 3713.7 88.6 8.4 10 -7 9 3006. 111. 918 1248 3.882 0.177 0.79 0.03 Fully recorded 10 -3 9 4955. 147. 814 1215 3.647 0.200 0.55 0.25 Fully recorded 8 0 11 3887.6 46.8 12.8 -8 0 -11 2750. 89. 1129 727 3.198 0.229 0.08 0.69 Fully recorded -8 8 -11 4322. 55. 921 661 3.767 0.177 0.68 0.14 Fully recorded 9 1 13 834.9 26.2 9.5 -9 -1 -13 568. 34. 1182 698 3.149 0.246 0.03 0.73 Fully recorded -9 10 -13 1223. 41. 893 606 3.827 0.181 0.74 0.08 Fully recorded 9 4 11 1641.5 43.9 10.0 13 -9 11 1171. 57. 908 1332 3.898 0.181 0.81 0.01 Fully recorded 13 -4 11 2331. 69. 776 1290 3.669 0.204 0.57 0.23 Fully recorded 10 3 20 3965.2 47.5 11.3 -13 10 -20 4550. 62. 991 463 3.499 0.186 0.41 0.41 Fully recorded -13 3 -20 3132. 74. 1179 523 3.190 0.212 0.08 0.70 Fully recorded 10 4 22 546.6 41.7 5.5 -14 10 -22 898. 64. 1017 422 3.373 0.189 0.28 0.53 Fully recorded -14 4 -22 287. 55. 1180 474 3.120 0.210 0.01 0.78 Fully recorded 11 4 8 1123.8 28.1 5.4 -4 15 -8 998. 34. 651 687 3.184 0.276 0.05 0.68 Fully recorded 11 -15 8 1396. 50. 1114 1324 3.629 0.201 0.53 0.27 Fully recorded 13 0 21 2002.9 41.3 8.2 -13 0 -21 1652. 53. 1266 534 3.254 0.238 0.14 0.63 Fully recorded -13 13 -21 2547. 66. 913 422 3.775 0.188 0.68 0.13 Fully recorded 14 5 14 1601.1 49.7 6.9 19 -14 14 1041. 81. 918 1511 3.848 0.189 0.75 0.06 Fully recorded 19 -5 14 1940. 63. 672 1433 3.541 0.219 0.43 0.35 Fully recorded 14 7 15 2505.8 61.3 7.6 21 -14 15 1812. 91. 876 1559 3.816 0.192 0.72 0.09 Fully recorded 21 -7 15 3083. 83. 682 1498 3.599 0.214 0.49 0.29 Fully recorded 15 1 12 2664.3 51.2 17.9 16 -15 12 1442. 71. 1009 1446 3.906 0.187 0.81 0.00 Fully recorded 16 -1 12 3992. 74. 632 1327 3.320 0.247 0.20 0.56 Fully recorded 16 0 29 1360.4 62.2 5.7 -16 0 -29 1058. 76. 1370 377 3.220 0.245 0.10 0.66 Fully recorded -16 16 -29 1971. 108. 914 231 3.722 0.196 0.62 0.18 Fully recorded 19 4 15 6023.1 93.4 15.8 23 -19 15 4218. 126. 976 1647 3.799 0.195 0.70 0.10 Fully recorded 23 -4 15 8220. 139. 552 1514 3.335 0.241 0.21 0.54 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 16 153 32 22 8 0 0 0 0 231 Nhkls 0 8 76 16 11 4 0 0 0 0 115 Rfactor 0.000-1.280 0.215 0.103 0.127 0.089 0.000 0.000 0.000 0.000 0.135 SDratio 0.00 0.61 1.88 3.88 7.92 7.66 0.00 0.00 0.00 0.00 3.54 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 8 29 30 24 30 30 44 36 Nhkl 4 14 15 12 15 15 22 18 Rfactor 0.033 0.150 0.084 0.143 0.169 0.189 0.312 0.951 SDratio 2.09 5.51 5.45 3.50 2.58 4.28 0.96 0.66 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 5 Phi 4.00 to 5.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -4 -3 59 -275.2 -1592.2 1097 928 -265 85 1.1 0.0 2.7 -45.9 601.7 Background plane gradient too steep -1 -11 -4 6 344.2 -3431.0 1270 988 1267 99 1.1 0.0 -5.3 54.2 714.3 Background plane gradient too steep -1 -17 -8 27 446.7 -5455.8 1460 998 64297 1091 1.3 0.0 -1.7 56.6 1037.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 5 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.5 have been rejected as outliers in the determination of the detector error 1440 Spots measured on this image 589 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 154 660 181 186 131 77 24 14 13 BGRATIO 0.0 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.2 1.5 1.8 1.4 0. 163. 168. 185. 195. 223. 290. 449. 870. 2393. 0. 163. 168. 185. 192. 212. 291. 471. 987. 2401. Maximum Intensity= 570814 Minimum Intensity= -418 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 32 52 63 81 91 86 84 100 589 77340 9384 7705 4970 3263 1958 607 183 7446 1148 237 219 208 211 187 165 144 243 58.4 34.7 31.1 21.0 14.3 9.3 3.5 1.2 16.7 Profile fitted partials: Number 32 62 79 106 118 139 159 156 851 29423 8036 3997 3885 2094 1648 648 154 3256 456 206 188 212 211 199 169 150 197 48.1 28.4 17.5 13.7 8.3 7.4 3.5 1.0 10.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 32 52 63 81 91 86 84 100 589 77178 9049 7323 4842 3296 2048 672 214 7382 1080 217 225 219 219 196 166 147 243 59.8 34.9 27.9 18.6 13.5 8.7 3.8 1.4 16.0 Summation integration partials Number 32 62 79 106 118 139 159 156 851 29151 7855 3836 3841 2113 1761 720 190 3253 456 206 188 212 211 199 169 150 197 47.4 27.8 16.8 13.6 8.5 7.9 3.9 1.2 10.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 1092 743 937 3079 2142 1633 4229 SIGMA(IMEAN) 176 176 172 259 186 180 225 NUMBER 105 49 47 33 63 80 57 %age recorded 60 70 80 90 100 FULL IMEAN 4033 3322 9667 4492 4192 7382 SIGMA(IMEAN) 229 214 499 248 245 463 NUMBER 61 67 48 73 168 589 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1071129 160 19 6 7 4 3 4 0 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.9 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.013 -0.004 9 0.005 -0.030 0 0.000 0.000 0 0.000 0.000 74 -0.002 0.005 76 -0.012 -0.019 0 0.000 0.000 1 -0.028 -0.048 76 0.005 0.013 53 -0.009 0.011 0 0.000 0.000 0 0.000 0.000 1 0.019 0.031 2 0.018 -0.019 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 7 1429 Reflections written to MTZ file with batch number 5 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 9 1 15 2315.3 30.8 5.8 -10 9 -15 2569. 44. 944 574 4.659 0.292 0.51 0.20 Fully recorded -10 1 -15 2073. 43. 1157 641 4.392 0.355 0.21 0.43 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 18 132 41 16 4 4 0 0 0 215 Nhkls 0 9 66 20 8 2 2 0 0 0 107 Rfactor 0.000-1.605 0.139 0.054 0.026 0.045 0.004 0.000 0.000 0.000 0.056 SDratio 0.00 0.64 1.07 2.08 1.54 2.38 0.63 0.00 0.00 0.00 1.36 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 6 22 21 32 30 34 28 42 Nhkl 3 11 10 16 15 17 14 21 Rfactor 0.010 0.038 0.039 0.042 0.044 0.140 0.252 0.791 SDratio 1.82 2.17 1.56 1.60 1.38 0.95 1.15 0.59 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 6 Phi 5.00 to 6.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -4 -3 -50 -274.9 -1589.9 1097 928 -183 83 1.0 0.0 1.1 -45.4 592.1 Background plane gradient too steep -1 -11 -4 32 345.5 -3425.4 1270 988 19250 304 1.1 0.0 -4.7 53.8 727.5 Background plane gradient too steep -1 -13 -5 1 391.6 -4062.7 1330 993 1283 132 1.1 0.0 -3.6 51.0 790.8 Background plane gradient too steep -1 -16 -7 8 420.0 -5079.5 1425 996 1049 135 1.1 0.0 0.2 53.9 819.1 Background plane gradient too steep -1 -17 -8 -25 452.3 -5446.4 1460 999 40007 714 1.3 0.0 0.8 47.3 1059.1 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.5 have been rejected as outliers in the determination of the detector error 1544 Spots measured on this image 554 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 171 757 200 171 131 68 29 12 5 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 1.1 1.6 2.2 1.5 0. 165. 166. 183. 193. 221. 290. 439. 691. 2107. 0. 165. 166. 182. 190. 212. 281. 482. 764. 2129. Maximum Intensity= 208500 Minimum Intensity= -384 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 28 44 62 67 80 77 98 98 554 32374 8488 6926 4352 3017 1750 859 178 4474 578 223 205 196 209 193 166 142 205 42.8 32.1 30.0 20.6 13.1 8.1 4.7 1.2 14.6 Profile fitted partials: Number 51 76 91 119 136 167 165 185 990 21600 6155 4187 2902 1547 1215 678 147 2877 362 188 190 200 206 194 168 147 191 42.2 24.5 18.1 12.2 6.7 5.4 3.6 1.0 9.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 28 44 62 67 80 77 98 98 554 32057 8164 6564 4166 3007 1865 919 217 4402 497 211 216 209 216 197 168 144 205 48.4 30.8 26.3 17.5 11.9 8.1 4.8 1.5 13.9 Summation integration partials Number 51 76 91 119 136 167 165 185 990 21493 5986 3984 2862 1573 1335 761 170 2877 362 188 190 200 206 194 168 147 191 42.2 23.9 17.3 12.1 6.9 6.0 4.1 1.1 9.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 708 1844 1729 1304 2255 4871 1934 SIGMA(IMEAN) 171 188 197 183 197 310 182 NUMBER 160 56 59 49 71 82 64 %age recorded 60 70 80 90 100 FULL IMEAN 3073 3334 2751 4059 5060 4402 SIGMA(IMEAN) 200 209 191 222 285 262 NUMBER 77 67 62 78 165 554 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1121252 142 19 10 5 0 4 0 0 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 -0.014 -0.003 8 -0.007 -0.001 0 0.000 0.000 0 0.000 0.000 70 -0.002 0.003 65 -0.003 -0.002 1 -0.009 0.021 1 0.141 -0.014 66 -0.010 0.010 48 0.000 0.004 0 0.000 0.000 0 0.000 0.000 1 -0.054 0.006 1 0.050 -0.080 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 1 1535 Reflections written to MTZ file with batch number 6 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 7 6 12 1708.8 23.6 6.0 -7 -6 -12 1498. 35. 1278 774 5.518 0.684 0.18 0.14 Fully recorded -7 13 -12 1885. 32. 772 615 5.681 0.362 0.50 0.14 Fully recorded 8 6 14 967.9 24.7 5.2 -8 -6 -14 889. 28. 1306 737 5.465 0.634 0.15 0.22 Fully recorded -8 14 -14 1240. 52. 770 567 5.640 0.356 0.46 0.18 Fully recorded 10 1 16 2405.1 34.0 7.5 -10 -1 -16 2176. 42. 1215 645 5.279 0.430 0.06 0.51 Fully recorded -10 11 -16 2842. 58. 894 543 5.424 0.324 0.26 0.41 Fully recorded 10 3 17 1210.8 28.6 5.1 -10 -3 -17 1100. 34. 1275 648 5.718 0.480 0.48 0.04 Fully recorded -10 13 -17 1480. 53. 844 511 5.763 0.333 0.60 0.07 Fully recorded 12 2 21 1885.4 40.6 6.6 -12 -2 -21 1629. 51. 1305 560 5.226 0.448 0.00 0.55 Fully recorded -12 14 -21 2328. 67. 866 421 5.392 0.331 0.23 0.44 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 16 243 52 22 12 0 0 0 0 345 Nhkls 0 8 121 26 10 6 0 0 0 0 171 Rfactor 0.000-1.450 0.133 0.047 0.040 0.011 0.000 0.000 0.000 0.000 0.062 SDratio 0.00 0.51 1.06 2.32 2.09 1.02 0.00 0.00 0.00 0.00 1.38 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 16 22 37 42 61 44 57 66 Nhkl 8 11 18 21 30 22 28 33 Rfactor 0.023 0.039 0.052 0.050 0.056 0.080 0.099 0.496 SDratio 1.49 2.17 2.52 1.73 1.07 0.80 0.66 0.78 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 7 Phi 6.00 to 7.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -11 -4 29 343.5 -3435.0 1270 989 34748 500 1.1 0.0 -3.9 54.4 718.3 Background plane gradient too steep -1 -13 -5 22 388.2 -4074.2 1331 993 6031 184 1.2 0.0 -3.0 48.0 765.1 Background plane gradient too steep -1 -17 -8 -18 443.2 -5462.8 1461 998 18862 381 1.4 0.0 -0.7 57.1 986.5 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.1 have been rejected as outliers in the determination of the detector error 1534 Spots measured on this image 494 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 174 753 200 173 125 62 26 11 10 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.9 0.8 0.8 0.8 0.9 1.1 1.4 1.6 2.0 0. 162. 168. 183. 191. 223. 293. 455. 767. 2678. 0. 162. 168. 182. 188. 214. 281. 461. 820. 2792. Maximum Intensity= 535688 Minimum Intensity= -368 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 22 47 58 70 66 78 72 81 494 51242 7880 7308 4219 2519 1459 612 185 5174 848 212 200 192 205 190 162 147 214 46.0 27.5 31.1 20.5 11.5 7.0 3.6 1.2 14.6 Profile fitted partials: Number 50 83 95 135 158 156 189 174 1040 38017 7230 3297 3290 1530 1309 602 160 3698 579 201 182 202 204 195 170 147 203 43.6 26.4 15.3 14.0 6.7 5.8 3.3 1.0 10.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 22 47 58 70 66 78 72 81 494 50911 7633 6958 4104 2545 1541 695 192 5108 742 207 219 207 209 193 164 150 215 52.4 26.5 26.1 17.5 10.8 7.0 3.9 1.3 13.7 Summation integration partials Number 50 83 95 135 158 156 189 174 1040 37867 7000 3174 3239 1595 1391 666 185 3693 579 201 182 202 204 195 170 147 203 43.3 25.5 14.7 13.9 7.0 6.2 3.6 1.2 10.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 868 1494 2251 1696 1762 1823 2696 SIGMA(IMEAN) 175 183 210 188 184 185 193 NUMBER 142 66 57 40 72 70 49 %age recorded 60 70 80 90 100 FULL IMEAN 4976 5593 3141 6267 6409 5108 SIGMA(IMEAN) 294 380 226 380 534 316 NUMBER 80 84 78 89 213 494 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1131222 158 17 13 1 3 5 0 1 0 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 4.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.021 -0.073 7 0.023 -0.017 0 0.000 0.000 0 0.000 0.000 56 -0.008 -0.010 48 0.000 -0.012 0 0.000 0.000 0 0.000 0.000 58 -0.003 0.008 56 0.000 0.009 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1523 Reflections written to MTZ file with batch number 7 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 8 7 15 3265.4 42.3 5.6 -8 -7 -15 3008. 55. 1339 731 6.620 0.731 0.25 0.01 Fully recorded -8 15 -15 3636. 66. 744 543 6.312 0.398 0.11 0.49 Fully recorded 9 7 14 2391.8 26.4 10.8 -7 16 -14 2429. 62. 695 559 6.215 0.426 0.00 0.57 Fully recorded 16 -9 14 2886. 70. 840 1417 6.364 0.365 0.18 0.45 Fully recorded 16 -7 14 3013. 60. 786 1400 6.381 0.379 0.19 0.43 Fully recorded -7 -9 -14 1983. 38. 1372 773 6.534 0.925 0.07 0.00 Fully recorded 10 6 19 3098.2 43.4 6.7 -10 -6 -19 2905. 50. 1370 644 6.378 0.616 0.07 0.31 Fully recorded -10 16 -19 3683. 87. 766 453 6.213 0.382 0.02 0.60 Fully recorded 14 0 12 5971.0 57.3 5.8 14 0 12 5492. 82. 642 1287 6.648 0.489 0.40 0.11 Fully recorded 14 -14 12 6427. 80. 1020 1408 6.462 0.359 0.28 0.36 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 12 210 30 24 2 2 0 0 0 280 Nhkls 0 6 104 14 12 1 1 0 0 0 138 Rfactor 0.000-0.848 0.114 0.059 0.031 0.078 0.015 0.000 0.000 0.000 0.065 SDratio 0.00 0.55 0.86 2.42 2.53 5.77 0.79 0.00 0.00 0.00 1.40 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 12 26 40 40 39 42 40 41 Nhkl 6 13 19 20 19 21 20 20 Rfactor 0.015 0.035 0.062 0.053 0.072 0.132 0.176 0.602 SDratio 1.06 1.23 2.66 1.65 1.03 0.84 0.85 0.60 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 8 Phi 7.00 to 8.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -9 -3 18 272.3 -2814.3 1212 981 4954 126 1.2 0.0 -5.0 50.7 494.1 Background plane gradient too steep -1 -11 -4 26 343.0 -3436.6 1271 988 16896 271 1.2 0.0 -2.0 53.7 670.7 Background plane gradient too steep -1 -13 -5 26 387.5 -4076.1 1331 992 29675 531 1.1 0.0 -1.4 50.9 749.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1543 Spots measured on this image 469 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 169 777 224 164 116 54 19 14 5 BGRATIO 1.1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.0 1.2 1.2 1.5 1.1 224. 161. 167. 184. 195. 217. 290. 465. 830. 2735. 224. 161. 167. 183. 193. 212. 282. 450. 846. 2664. Maximum Intensity= 557254 Minimum Intensity= -469 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 38 51 58 60 85 79 84 469 61942 10082 5550 4942 1766 1430 645 161 4503 884 231 192 199 203 187 164 142 204 45.9 37.5 25.0 23.0 8.5 7.1 3.8 1.1 13.2 Profile fitted partials: Number 41 85 118 130 159 161 183 197 1074 27700 4715 4342 3735 1772 1213 712 179 2958 443 175 195 208 206 195 169 147 193 43.2 20.7 17.4 14.6 7.6 5.6 3.7 1.2 9.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 38 51 58 60 85 79 84 469 61638 9730 5252 4830 1804 1514 722 186 4457 894 221 203 215 202 191 168 143 208 42.7 36.9 21.4 19.4 8.6 7.2 4.1 1.3 12.3 Summation integration partials Number 41 85 118 130 159 161 183 197 1074 27628 4628 4147 3645 1838 1314 800 213 2962 443 175 195 208 206 195 169 147 193 43.1 20.3 16.6 14.3 7.9 6.1 4.2 1.4 9.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 793 2458 2598 3891 2601 2427 3008 SIGMA(IMEAN) 179 218 226 234 222 200 194 NUMBER 152 65 54 49 89 80 78 %age recorded 60 70 80 90 100 FULL IMEAN 5134 2184 5065 3406 3591 4457 SIGMA(IMEAN) 333 215 255 215 224 404 NUMBER 74 77 68 90 198 469 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1381230 148 13 6 4 0 3 0 0 0 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.2 for PARTIALS 5.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.006 -0.025 6 -0.026 -0.016 0 0.000 0.000 0 0.000 0.000 47 0.010 -0.007 49 -0.020 -0.010 0 0.000 0.000 0 0.000 0.000 48 0.006 0.002 40 0.001 0.000 0 0.000 0.000 0 0.000 0.000 3 0.018 -0.020 6 -0.008 -0.015 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1538 Reflections written to MTZ file with batch number 8 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 12 110 18 8 2 0 0 0 0 150 Nhkls 0 6 55 9 4 1 0 0 0 0 75 Rfactor 0.000-1.863 0.128 0.036 0.011 0.008 0.000 0.000 0.000 0.000 0.061 SDratio 0.00 0.68 0.74 1.39 0.79 0.66 0.00 0.00 0.00 0.00 0.85 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 10 18 18 14 32 22 34 Nhkl 1 5 9 9 7 16 11 17 Rfactor 0.070 0.011 0.044 0.026 0.077 0.107 0.122 0.960 SDratio 0.54 0.63 1.24 1.17 0.65 0.74 0.71 0.69 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 9 Phi 8.00 to 9.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -3 -3 53 -365.6 -1317.3 1071 919 2269 118 1.0 0.0 1.7 -47.0 964.2 Background plane gradient too steep -1 -9 -3 25 271.8 -2816.1 1212 981 45856 648 1.3 0.0 -3.8 50.4 483.6 Background plane gradient too steep -1 -11 -4 -14 342.4 -3438.8 1271 988 5399 134 1.0 0.0 -2.8 55.8 677.8 Background plane gradient too steep -1 -13 -5 24 386.5 -4078.8 1331 992 30890 547 1.2 0.0 -1.5 48.2 776.9 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.8 have been rejected as outliers in the determination of the detector error 1546 Spots measured on this image 451 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 179 770 184 190 122 56 29 10 6 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.0 1.2 1.4 1.1 0. 161. 167. 188. 195. 218. 291. 452. 873. 1754. 0. 160. 167. 187. 193. 211. 274. 435. 906. 1671. Maximum Intensity= 181677 Minimum Intensity= -409 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 51 47 58 66 64 83 69 451 31740 10599 7923 3364 2420 1373 778 198 4094 486 226 207 189 203 183 162 146 193 59.6 37.7 32.8 16.4 11.1 7.2 4.4 1.3 15.2 Profile fitted partials: Number 48 83 113 138 152 174 180 207 1095 27233 5726 3486 3537 2103 1291 621 155 3062 443 184 184 208 208 197 169 148 195 37.2 23.9 14.9 13.9 9.1 5.9 3.4 1.0 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 51 47 58 66 64 83 69 451 31249 10252 7619 3285 2437 1424 860 218 4027 479 237 229 200 207 190 165 147 200 55.3 33.6 26.8 14.3 10.6 7.0 4.7 1.5 13.7 Summation integration partials Number 48 83 113 138 152 174 180 207 1095 27096 5562 3363 3511 2194 1394 684 187 3073 443 184 184 208 208 197 169 148 195 36.9 23.2 14.5 13.9 9.6 6.4 3.8 1.2 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 626 3845 3299 2276 1140 2011 1631 SIGMA(IMEAN) 170 355 215 188 177 190 180 NUMBER 136 63 66 54 79 104 69 %age recorded 60 70 80 90 100 FULL IMEAN 2691 3580 3474 5144 5213 4027 SIGMA(IMEAN) 197 224 222 258 313 227 NUMBER 66 88 75 87 208 451 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1431236 133 19 5 3 1 4 1 0 0 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.9 for PARTIALS 5.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 9 0.007 -0.001 10 -0.005 -0.010 0 0.000 0.000 0 0.000 0.000 35 0.010 -0.002 56 -0.013 -0.008 1 -0.010 0.016 0 0.000 0.000 48 -0.008 0.005 43 -0.006 0.003 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 3 -0.015 0.008 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 0 1539 Reflections written to MTZ file with batch number 9 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 66 8 4 8 2 0 0 0 90 Nhkls 0 1 33 4 2 4 1 0 0 0 45 Rfactor 0.000-3.471 0.103 0.010 0.012 0.023 0.012 0.000 0.000 0.000 0.035 SDratio 0.00 0.37 0.76 0.35 0.77 2.27 1.16 0.00 0.00 0.00 0.98 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 14 12 10 10 12 20 8 Nhkl 2 7 6 5 5 6 10 4 Rfactor 0.014 0.011 0.036 0.155 0.080 0.077 0.068 0.873 SDratio 1.32 0.63 1.87 0.77 0.93 0.72 0.67 0.42 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 10 Phi 9.00 to 10.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -3 -3 -49 -365.7 -1317.8 1071 920 1843 115 1.0 0.0 0.5 -45.5 924.8 Background plane gradient too steep -1 -9 -3 24 272.1 -2817.2 1212 982 53137 741 1.1 0.0 -3.3 50.6 520.1 Background plane gradient too steep -1 -13 -5 22 386.9 -4080.4 1331 993 12708 267 1.2 0.0 -1.9 46.9 762.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 10.2 have been rejected as outliers in the determination of the detector error 1595 Spots measured on this image 446 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 197 743 217 170 150 72 23 15 8 BGRATIO 0.0 1.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.5 1.3 1.4 0. 159. 168. 180. 194. 222. 282. 435. 729. 3082. 0. 159. 168. 179. 192. 214. 271. 456. 717. 3114. Maximum Intensity=1020227 Minimum Intensity= -586 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 31 29 40 62 76 58 68 82 446 34992 7608 7714 5027 2606 1951 959 199 5198 561 207 201 192 208 189 167 143 209 55.2 32.0 32.9 24.8 11.8 9.3 5.2 1.3 16.6 Profile fitted partials: Number 55 103 116 135 146 187 197 210 1149 36186 7162 4297 2849 1927 1324 518 143 3718 557 201 190 199 207 198 168 147 201 39.9 24.2 18.7 13.0 8.0 5.9 2.9 0.9 10.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 31 29 40 62 76 58 68 82 446 34624 7306 7349 4864 2648 2028 1037 220 5130 523 198 229 211 211 196 169 145 213 55.0 31.7 26.7 20.5 11.4 8.8 5.5 1.4 15.3 Summation integration partials Number 55 103 116 135 146 187 197 210 1149 36012 6974 4131 2824 1997 1405 583 173 3712 557 201 190 199 207 198 168 147 201 39.5 23.4 18.0 13.0 8.4 6.3 3.2 1.1 10.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 568 902 3104 2549 1502 2336 1905 SIGMA(IMEAN) 175 176 229 228 177 188 182 NUMBER 163 71 57 40 84 98 71 %age recorded 60 70 80 90 100 FULL IMEAN 2072 4196 3019 14219 4767 5130 SIGMA(IMEAN) 186 307 197 1308 247 264 NUMBER 81 83 79 111 211 446 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1411295 128 14 6 4 1 3 1 1 0 0 0 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 4.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.011 -0.018 11 -0.001 -0.019 0 0.000 0.000 0 0.000 0.000 54 0.006 -0.009 62 -0.005 -0.010 0 0.000 0.000 0 0.000 0.000 53 0.005 0.010 39 -0.005 0.001 0 0.000 0.000 0 0.000 0.000 1 0.016 -0.048 3 -0.019 0.008 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1589 Reflections written to MTZ file with batch number 10 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 8 44 6 6 4 0 0 0 0 68 Nhkls 0 4 22 3 3 2 0 0 0 0 34 Rfactor 0.000-2.782 0.126 0.033 0.038 0.022 0.000 0.000 0.000 0.000 0.056 SDratio 0.00 0.79 0.84 1.02 2.31 1.87 0.00 0.00 0.00 0.00 1.14 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 6 2 4 12 12 8 10 14 Nhkl 3 1 2 6 6 4 5 7 Rfactor 0.022 0.001 0.069 0.026 0.089 0.274 0.115 0.626 SDratio 1.64 0.02 2.43 0.97 0.82 1.22 0.84 0.84 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 11 Phi 10.00 to 11.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 0 11 251.6 -825.8 1025 980 -24 57 1.0 0.0 5.8 13.5 283.6 Background plane gradient too steep -1 -9 -3 23 271.8 -2818.0 1212 982 17069 272 1.1 0.0 -1.4 52.0 515.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1626 Spots measured on this image 416 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 194 763 208 190 137 84 25 13 12 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.0 1.2 1.5 1.2 0. 160. 166. 184. 194. 220. 297. 429. 786. 1940. 0. 159. 166. 183. 192. 214. 282. 410. 809. 1924. Maximum Intensity= 238257 Minimum Intensity= -444 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 19 36 47 55 52 62 68 77 416 45409 9474 6434 4793 2565 2097 628 190 5025 660 210 193 195 205 188 162 143 203 59.2 38.5 28.4 22.9 12.0 10.3 3.6 1.3 16.1 Profile fitted partials: Number 62 110 130 137 173 189 195 214 1210 31191 7177 4440 3085 2127 1535 702 177 3765 490 201 193 202 208 199 170 148 201 39.6 25.3 18.2 13.0 9.1 6.6 3.5 1.2 10.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 19 36 47 55 52 62 68 77 416 45032 9114 6162 4685 2591 2193 694 223 4966 657 227 213 211 208 195 164 146 210 56.4 34.0 23.3 19.5 11.4 10.0 3.9 1.5 14.6 Summation integration partials Number 62 110 130 137 173 189 195 214 1210 31036 7001 4265 3030 2178 1639 772 211 3757 490 201 193 202 208 199 170 148 201 39.2 24.7 17.6 12.8 9.3 7.1 3.9 1.4 10.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 585 670 2092 2171 1817 3774 2048 SIGMA(IMEAN) 172 162 211 219 187 241 186 NUMBER 168 73 81 61 81 119 72 %age recorded 60 70 80 90 100 FULL IMEAN 3130 7762 2738 5230 7766 4966 SIGMA(IMEAN) 197 363 202 296 384 280 NUMBER 86 77 61 99 232 416 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1391300 144 19 2 4 1 10 6 1 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 0.011 -0.019 8 0.012 -0.013 0 0.000 0.000 0 0.000 0.000 54 0.003 0.005 38 -0.007 -0.004 0 0.000 0.000 0 0.000 0.000 49 -0.012 -0.001 41 -0.004 0.003 0 0.000 0.000 0 0.000 0.000 7 -0.017 -0.003 2 0.030 -0.037 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1616 Reflections written to MTZ file with batch number 11 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 28 16 4 4 0 0 0 0 54 Nhkls 0 1 14 8 2 2 0 0 0 0 27 Rfactor 0.000-1.667 0.218 0.044 0.028 0.003 0.000 0.000 0.000 0.000 0.044 SDratio 0.00 0.11 0.95 1.14 1.88 0.20 0.00 0.00 0.00 0.00 1.06 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 4 8 6 12 12 8 Nhkl 0 2 2 4 3 6 6 4 Rfactor 0.000 0.032 0.011 0.023 0.049 0.067 0.183 0.810 SDratio 0.00 1.62 1.01 1.10 0.78 1.14 0.60 1.28 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 12 Phi 11.00 to 12.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 0 69 251.5 -825.9 1025 980 19 56 1.0 0.0 4.9 11.9 277.6 Background plane gradient too steep -1 -9 -3 -13 271.5 -2818.3 1212 982 3507 108 1.2 0.0 -1.9 52.7 522.3 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.2 have been rejected as outliers in the determination of the detector error 1631 Spots measured on this image 378 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 171 780 225 182 153 66 36 9 9 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.9 1.1 1.3 2.1 3.0 0. 162. 166. 181. 199. 223. 296. 446. 813. 2390. 0. 162. 166. 180. 197. 217. 289. 446. 938. 2568. Maximum Intensity= 272848 Minimum Intensity= -412 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 28 38 50 56 63 65 65 378 113738 10577 5237 6184 3705 2379 781 195 7153 1800 262 190 204 207 188 167 140 242 54.5 30.7 23.1 27.7 16.6 11.1 4.5 1.3 15.4 Profile fitted partials: Number 52 97 133 163 193 191 202 222 1253 17083 7531 4717 3813 2151 1470 689 195 2990 307 207 196 209 210 195 169 148 192 38.0 24.7 19.0 14.7 8.8 6.7 3.7 1.3 10.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 28 38 50 56 63 65 65 378 113777 10306 5012 5993 3755 2470 865 237 7130 1553 234 205 226 220 198 169 141 240 64.8 33.0 19.7 22.8 15.0 10.6 4.9 1.5 14.8 Summation integration partials Number 52 97 133 163 193 191 202 222 1253 16987 7367 4543 3749 2197 1563 783 238 2990 307 207 196 209 210 195 169 148 192 37.8 24.2 18.3 14.6 9.1 7.2 4.2 1.6 10.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 531 826 1228 2271 1643 5359 3186 SIGMA(IMEAN) 169 174 174 189 189 305 197 NUMBER 183 77 64 52 89 84 95 %age recorded 60 70 80 90 100 FULL IMEAN 3234 3950 2249 5282 4472 7130 SIGMA(IMEAN) 208 225 184 238 264 412 NUMBER 86 95 80 124 224 378 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1481298 139 14 4 4 4 11 5 4 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.6 for PARTIALS 6.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 -0.022 0.008 12 -0.006 -0.028 0 0.000 0.000 0 0.000 0.000 42 0.007 -0.001 40 -0.001 -0.008 0 0.000 0.000 0 0.000 0.000 38 0.000 -0.002 39 -0.022 0.009 0 0.000 0.000 0 0.000 0.000 4 0.003 0.008 1 -0.060 -0.018 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 4 1621 Reflections written to MTZ file with batch number 12 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 26 6 4 2 0 0 0 0 40 Nhkls 0 1 13 3 2 1 0 0 0 0 20 Rfactor 0.000-1.400 0.140 0.057 0.026 0.044 0.000 0.000 0.000 0.000 0.058 SDratio 0.00 0.70 0.63 2.08 1.20 3.89 0.00 0.00 0.00 0.00 1.35 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 4 10 6 6 10 Nhkl 0 0 2 2 5 3 3 5 Rfactor 0.000 0.000 0.018 0.055 0.052 0.058 0.097 0.553 SDratio 0.00 0.00 0.76 3.60 0.91 1.06 0.34 0.58 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1694 Reflections generated: 386 Fully recorded 1308 Partials 34 Overlapped reflections 28 Too wide in phi Number of partials extending over 2 to 4 images 1105 99 23 THERE ARE 1802 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1686 Reflections generated: 394 Fully recorded 1292 Partials 18 Overlapped reflections 30 Too wide in phi Number of partials extending over 2 to 4 images 1092 107 33 THERE ARE 1810 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_013.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_013.osc Filename: ../images/original/mpr17_013.osc ************************************************ Processing Image 13 Phi 12.00 to 13.00 ************************************************ 1686 Reflections generated: 394 Fully recorded 1292 Partials 18 Overlapped reflections 30 Too wide in phi Number of partials extending over 2 to 4 images 1092 107 33 THERE ARE 1810 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 296 Fulls and partials to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9862 147.93 1.0334 15 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0140 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.95 1.0333 14 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0143 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0137 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.03 0.9863 147.94 1.0333 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0139 20 Fulls to be measured 20 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 256 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.012 0.012mm Background residual= 1.7 (peak scaled to 255) -1-1-1-0-0-1-1-1-1-1-1-1-0-1-1-1-0-1-1 -0-1-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 -1-1-1-1-0-1-1-1-1-1-0-1-1-1-0-1-0-1-1 -1-1-1-1-0-1-1-1-1-1-1-1-1*1-1-1-1-1*0 -0-1-1-1-1*1*2*2*2*2*2*2-1-1-1-1-1-1-1 -0-1-1-1-1*2*2 3 4 5 4 3*2*2-1-1-1-1-1 -1-0-1-1-1*2 3 7 9 C 8 7 3*2-1*1-1-1-0 -1-1-1-1*1 3 6 D H L F C 5 3-1-1-1-1-0 -1-1-1-1*2 4 8 H O U O G 7 3-1-1-0-1-1 -1-1-1-1*1 4 9 J T Z T H 7 3*1-1-1-1-0 -1-1-1-1*2 3 8 G R U Q D 6 2*1-1-1-1-1 -1-1-1*1*1 3 5 B I I G 8 4 2-1-1-1-1-0 -1-1-1-1-1*2 4 6 9 8 7 3 2*2-1-1-1-0-1 -1-1-1-1-1*1*2 3 4 3 3 2-1*1-1-1-1-1-0 -1-1-1-1-1-1*1*2*2*2-1-1-1-1-1-0-1-0*0 -1-1-1-1-1-1-1-1-1*1-1-1-1-1-1-1-1-1-0 -1-1-1-1-1-1-1-1-1*1-1-1-1-1-1-1-1-1-1 -1-1-0-1-1-1-1-1-1-1-1-1-1-1-0-0-1-1-1 -0-1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-1-1 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9861 147.91 1.0336 15 -12 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0066 MAX. No. of Active Reflections= 36 1638 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.415431 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.14 0.00 Reciprocal cell dimensions: 0.019161 0.019161 0.011983 90.00 90.00 60.00 Total number of reflections = 924 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 25 Sum of (RO-RC)/D*)**2 = 0.00024305 Rms Resid = 0.030 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 0.003 -0.012 0.019162 0.011978 Shifts 0.000 0.002 0.000000 0.000001 New -0.007 0.004 -0.010 0.019161 0.011979 S.D. 0.003 0.007 0.000002 0.000003 Mosaic spread Old 0.512 Shifts 0.000 New 0.512 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ -0.083 -0.136 -0.010 Mosaic spread New 0.512 S.D. 0.005 Reciprocal cell parameters 0.019161 0.019161 0.011979 90.000 90.000 60.000 Real cell parameters 92.912 92.912 128.710 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009784 -0.513055 0.263946 0.816765 0.010243 -0.005603 0.006524 0.534555 -0.646246 0.544626 0.012868 0.018316 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.44 image FILENAME: ../images/original/mpr17_014.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_014.osc Filename: ../images/original/mpr17_014.osc ************************************************ Processing Image 14 Phi 13.00 to 14.00 ************************************************ 1706 Reflections generated: 387 Fully recorded 1319 Partials 18 Overlapped reflections 32 Too wide in phi Number of partials extending over 2 to 4 images 1112 109 31 THERE ARE 1830 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 305 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.01 0.9864 147.96 1.0337 8 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0071 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 7 -12 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0104 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9865 147.98 1.0336 6 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0107 29 Fulls to be measured 29 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.005 0.009mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1-0*1*1*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*0*1-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1*0-0-0-0-0-0 -0-0-0-0*1*1 2 4 8 8 8 4 2*1-0-0-0-0-0 -0-0-0*1*1 1 4 9 G H G 9 4 1*1-0-0-0-0 -0-0-0*0*1 2 6 E N R Q E 5 2*0-0-0-0-0 -0-0-0*1*1 2 6 F R Z V H 5 2*1-0-0-0-0 -0-0-0*1*1 2 5 E P X P E 4 1*1-0-0-0-0 -0-0-0*0*1 1 3 9 F J D 7 2 1-0-0-0-0-0 -0-0-0-0-0*1 2 4 6 7 4 2 1*0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 1 1*0-0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9864 147.96 1.0336 13 -12 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0018 MAX. No. of Active Reflections= 35 1656 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.438312 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.14 -0.01 Reciprocal cell dimensions: 0.019161 0.019161 0.011979 90.00 90.00 60.00 Total number of reflections = 946 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 28 Sum of (RO-RC)/D*)**2 = 0.00025514 Rms Resid = 0.030 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.007 0.004 0.019161 0.011979 Shifts 0.001 -0.001 0.000000 0.000000 New 0.002 0.007 0.003 0.019161 0.011979 S.D. 0.003 0.007 0.000002 0.000003 Mosaic spread Old 0.518 Shifts -0.001 New 0.517 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ -0.080 -0.129 -0.007 Mosaic spread New 0.517 S.D. 0.005 Reciprocal cell parameters 0.019161 0.019161 0.011979 90.000 90.000 60.000 Real cell parameters 92.914 92.914 128.708 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009784 -0.513055 0.263946 0.816765 0.010243 -0.005602 0.006524 0.534555 -0.646246 0.544626 0.012868 0.018316 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.45 image FILENAME: ../images/original/mpr17_015.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_015.osc Filename: ../images/original/mpr17_015.osc ************************************************ Processing Image 15 Phi 14.00 to 15.00 ************************************************ 1706 Reflections generated: 359 Fully recorded 1347 Partials 28 Overlapped reflections 35 Too wide in phi Number of partials extending over 2 to 4 images 1111 124 32 THERE ARE 1824 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 271 Fulls and partials to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9863 147.94 1.0337 11 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0059 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0044 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.03 0.9862 147.93 1.0337 11 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0046 24 Fulls to be measured 24 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.000 0.004mm Background residual= 1.4 (peak scaled to 255) -0-0-0-0-0-0-1-0-1-1-1-1-0-1-0-1-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-1-0-1-0-1-0 -0-0-0-0-0-0-0-1-1*1-1-1-0-1-1-1-1-0-0 -0-0-0-1-1-1-1*1-1*1-1-1-1-1-1-1-1-0-0 -0-0-1-1-1*1*1*1*1*2*1*1*1-1-0-1-1-1-0 -0-1-1-1-1*1*2 2 3 4 3 3*2-1-1-1-0-0-0 -0-0-1-1*1*2 2 5 7 A 6 6 3*1-1-1-1-1-0 -0-0-0-1*1 2 5 A E J E B 5 2-1-1-0-1-1 -0-1-1-1*1 3 6 F M T O G 6 2-1-1-1-1-1 -1-1-1-1*1 3 7 G R Z U I 7 2*1-1-1-1-1 -0-1-1*1*1 2 6 D Q W S F 6 2*1-1-1-1-1 -0-0-0-1*1 2 4 9 I I H 8 3 2-1-1-0-1-0 -0-1-0-1-1*2 3 4 8 7 7 3 2*1-1-1-0-0-0 -0-1-0-1-1*1*1 2 3 3 2 1*1-1-0-0-0-0-0 -0-1-1-0*1-1-1*1*1*1-1*1-1-0-0-1-0-0-0 -0-1-1*0-0-1-0-1-1-1-0-1-0-1-0-0-0-0-0 -0-1-0-0-1-1-1-1-0-1-1-1-1-1-1-1-1-1-1 -0-1-0-0-0-1-0-1-0-1-0-0-1-0-1-0-0-1-1 -0-1-1-0-0-1-0-1-1-0-1-0-0-1-0-1-0-0-0 Refinement using reflections over entire image Final rms residual: 0.032mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0337 18 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0026 MAX. No. of Active Reflections= 33 1643 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.448809 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.13 -0.01 Reciprocal cell dimensions: 0.019161 0.019161 0.011979 90.00 90.00 60.00 Total number of reflections = 932 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 27 Sum of (RO-RC)/D*)**2 = 0.00028760 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.003 -0.002 0.000 0.019163 0.011982 Shifts 0.000 0.001 0.000000 0.000000 New 0.003 -0.002 0.001 0.019162 0.011982 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.523 Shifts 0.000 New 0.523 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.078 -0.132 -0.006 Mosaic spread New 0.523 S.D. 0.006 Reciprocal cell parameters 0.019162 0.019162 0.011982 90.000 90.000 60.000 Real cell parameters 92.906 92.906 128.672 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009787 -0.513055 0.263946 0.816765 0.010243 -0.005603 0.006526 0.534555 -0.646246 0.544626 0.012869 0.018317 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.46 image FILENAME: ../images/original/mpr17_016.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_016.osc Filename: ../images/original/mpr17_016.osc ************************************************ Processing Image 16 Phi 15.00 to 16.00 ************************************************ 1748 Reflections generated: 367 Fully recorded 1381 Partials 20 Overlapped reflections 41 Too wide in phi Number of partials extending over 2 to 4 images 1141 128 31 THERE ARE 1873 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 289 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9863 147.94 1.0334 19 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0120 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9862 147.93 1.0334 18 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0110 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.02 0.9861 147.92 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.01 CCOM: -0.0118 26 Fulls to be measured 26 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.009 -0.006mm Background residual= 1.1 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-1-1-0-0-0-0-0-0 -0-0-0-1-0-0-0-1-1-1-1-1-0-1-0-0-0-0-0 -0-0-0-0-1*1-1*1*1*1*1-1-1-1-1-0-1-0-0 -0-0-0-0-0-1*1*1*2*2*1*1*1-1-1-0-1-0-0 -0-0-1-0-1*1*1 2 4 3 3 2*2*1-1-1-1-0-0 -0-0-1-1*1*1 3 5 9 8 9 5 3*1-1-1-1-0-0 -0-0-1-1*1 2 4 9 G H I A 6 2*1*1-1-0-0 -0-0-1*1*1 3 6 E O R S H 8 3*1-1-0-1-0 -0-1-1-1*1 3 7 G S Y X L 9 3*1-1-1-1-0 -0-0*1*1*1 2 6 F Q Z T J 6 3*1-1-1-0-1 -0-1-1*1*1 2 5 A H P H C 4 2*1*1-1-1-0 -0-0-0*1*1*2 3 6 8 C 7 5 2*1-1-1-1-1-0 -0-0-0-1-1*1*2 3 3 4 3 2*1*1-1-1-0-0-0 -0-0-0-1-1-0*1*1*1*2*1*1-1*1-1-0-1-0-0 -0-1-0-0-0-0-1*1*1*1*1*1-1-0-0-0-1-0-0 -0-0-0-0-0-0-0-1-1-1-0-0-1-0-0-0-0-0-0 -0-1-0-1-0-0-0-1-1-0-0-1-0-0-0-0-0-0-0 -0-0-0*0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.04 0.9863 147.94 1.0334 15 -11 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0096 MAX. No. of Active Reflections= 34 1687 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.458865 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.13 -0.01 Reciprocal cell dimensions: 0.019162 0.019162 0.011982 90.00 90.00 60.00 Total number of reflections = 925 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00029143 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.010 0.007 0.015 0.019164 0.011988 Shifts 0.002 -0.002 0.000000 -0.000001 New -0.010 0.009 0.013 0.019163 0.011987 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.524 Shifts 0.001 New 0.525 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.085 -0.121 0.007 Mosaic spread New 0.525 S.D. 0.006 Reciprocal cell parameters 0.019163 0.019163 0.011987 90.000 90.000 60.000 Real cell parameters 92.902 92.902 128.624 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000535 0.009790 -0.513055 0.263946 0.816765 0.010244 -0.005603 0.006528 0.534555 -0.646246 0.544626 0.012870 0.018318 0.002283 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.47 image FILENAME: ../images/original/mpr17_017.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_017.osc Filename: ../images/original/mpr17_017.osc ************************************************ Processing Image 17 Phi 16.00 to 17.00 ************************************************ 1758 Reflections generated: 321 Fully recorded 1437 Partials 20 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1179 131 40 THERE ARE 1893 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 264 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.04 0.9860 147.90 1.0335 15 -6 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0067 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.03 0.9858 147.87 1.0337 16 -5 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0087 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.87 1.0337 16 -5 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0081 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.02 0.9858 147.86 1.0337 16 -4 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.04 CCOM: -0.0080 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.014 -0.007mm Background residual= 1.6 (peak scaled to 255) -1-1-1-0-1-1-0-0-1-0-1-0-0-0-1-1*0-0-0 -1-0-1-0-0-0-1-0-1-1-1-0-0-1-1-0-1-0-0 -0-1-1-0-0-0-1-1-1-1-1-1-1-1-1-1-0-0-0 -0-0-0-1-1-1-1-1-1-1*1-1-1-0-1-0-0-1-1 -0-0-1-0-1-1*1*1*2*2*2-1*1-1-1-0-1-0-0 -0-0-1-1-1-1*2 2 3 3 3 2*1*1-1-1-1-0-0 -0-0-1-1-1-1 3 4 7 9 8 6 3*2-0-1-1-1-0 -0-0-1-1*1 2 4 9 E I G C 6 2*1-1-0-0-0 -1-0-1-0*1 2 6 D M T Q J 7 3*1-1-1-1-1 -1-0-1-1*1 2 7 F Q Z X M 8 3*1*1-1-0-0 -1-0-1-1*1 3 6 D Q X V I 7 2*1-1-1-0-1 -1-0-1-1*1 2 5 A I M K A 5 2-1-1-1-1-0 -0-0-1-1-1*1 3 5 9 9 9 4 3*1-1-1-1-1-0 -1-1-1-0-1-1*2 2 4 4 3 2*2*1-0-0-1-0-1 -1-1-0-1-1-1*1*1*2*2*2*1-1-1-1-1-1-0-0 -1-1-0-1-1-1-1*1*1*1-1-1-1-0-1-1-0-0-0 -0-0-0-0-1-1-1*1-1-1-1-1-1-0-1-0-1-0-0 -0-1-0-1-0-1-1-1-1-1-0-0-0-1-0-0-0-0-0 -0-1-1-0-1-0-1-1-0-1-0-1-0-0-0-1-0-1-0 Refinement using reflections over entire image ONLY 4 spots found in bin 3 ONLY 4 spots found in bin 4 Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.50 97.04 0.9859 147.88 1.0337 15 -8 Refined Fiducial constants (mm and degrees) CCX: 0.01 CCY: 0.06 CCOM: -0.0033 MAX. No. of Active Reflections= 33 1693 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.468145 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.12 0.01 Reciprocal cell dimensions: 0.019163 0.019163 0.011987 90.00 90.00 60.00 Total number of reflections = 908 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 36 Sum of (RO-RC)/D*)**2 = 0.00029425 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 0.005 0.000 0.019163 0.011985 Shifts -0.001 0.000 0.000000 0.000000 New -0.003 0.004 0.000 0.019163 0.011985 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.522 Shifts 0.000 New 0.523 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.087 -0.116 0.007 Mosaic spread New 0.523 S.D. 0.006 Reciprocal cell parameters 0.019163 0.019163 0.011985 90.000 90.000 60.000 Real cell parameters 92.903 92.903 128.643 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000535 0.009789 -0.513055 0.263946 0.816765 0.010244 -0.005603 0.006527 0.534555 -0.646246 0.544626 0.012870 0.018318 0.002283 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.48 image FILENAME: ../images/original/mpr17_018.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_018.osc Filename: ../images/original/mpr17_018.osc ************************************************ Processing Image 18 Phi 17.00 to 18.00 ************************************************ 1799 Reflections generated: 352 Fully recorded 1447 Partials 19 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1188 128 42 THERE ARE 1925 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 298 Fulls and partials to be measured Final rms residual: 0.024mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 96.99 0.9859 147.89 1.0337 16 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0112 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9860 147.90 1.0335 16 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0086 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0073 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.00 0.9861 147.91 1.0335 17 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0070 26 Fulls to be measured 25 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.008 0.003mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0*0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0 -0-0-0*0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1*1-0-0*1-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-1*1*1 2 5 7 8 7 5 2*1*1-0-0-0-0 -0-0-0*1*1 2 4 A F H G 9 4 2*1-0-0-0-0 -0-0-0*1*1 3 6 F O T Q E 6 2*1-1-0-0-0 -0-0-0*1*1 3 7 H T Z V H 6 2*1-0-0-0-0 -0-0-0*1*1 2 6 F R V Q E 5 1*1-0-0-0-0 -0-0-0*1*1 2 4 A H J E 8 2 1*1-0-0-0-0 -0-0-0-0*1*1 3 5 7 8 5 4 1*1-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9862 147.92 1.0334 17 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.01 CCOM: -0.0012 MAX. No. of Active Reflections= 33 1734 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.476234 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.12 0.01 Reciprocal cell dimensions: 0.019163 0.019163 0.011985 90.00 90.00 60.00 Total number of reflections = 942 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00032810 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 -0.006 -0.012 0.019162 0.011983 Shifts 0.001 -0.001 0.000000 0.000000 New -0.001 -0.005 -0.012 0.019162 0.011983 S.D. 0.003 0.007 0.000002 0.000003 Mosaic spread Old 0.529 Shifts 0.000 New 0.529 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.090 -0.120 -0.005 Mosaic spread New 0.529 S.D. 0.006 Reciprocal cell parameters 0.019162 0.019162 0.011983 90.000 90.000 60.000 Real cell parameters 92.911 92.911 128.667 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009787 -0.513055 0.263946 0.816765 0.010243 -0.005603 0.006526 0.534555 -0.646246 0.544626 0.012869 0.018316 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.48 image FILENAME: ../images/original/mpr17_019.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_019.osc Filename: ../images/original/mpr17_019.osc ************************************************ Processing Image 19 Phi 18.00 to 19.00 ************************************************ 1782 Reflections generated: 319 Fully recorded 1463 Partials 31 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1172 139 49 THERE ARE 1910 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 273 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9860 147.89 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0005 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9859 147.89 1.0336 13 -1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0022 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 -1 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0026 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.89 1.0336 12 0 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0025 25 Fulls to be measured 25 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.013 0.008mm Background residual= 1.1 (peak scaled to 255) -0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -1-0-0-0-1-0-1-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-1-1-0-1-1-0*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1-1*1*1-1-0-0-0-1-1-0-0 -0-0-0-0-1-1*1*1*1*1*2*1*1-0-1-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 3 2*1*1-1-0-0-0-0 -0-0-0-0-1*1 2 5 8 9 8 5 3*1-1-0-0-0-0 -0-0-1-1*1 2 4 9 G J H B 5 2*1-0-0-0-0 -0-0-0-1*1 2 6 D N T R I 7 2*1-0-0-0-0 -1-0-0-1*1 2 6 F R Z Y L 8 2*1-0-1-0-0 -0-0-0-1*1 2 5 D O X U I 6 2*1-0-0-0-1 -0-0-0-1*1 1 3 8 F K H A 4 2-0-0-0-0-0 -0-0-0-1-1*1 2 4 7 8 6 3 2*1-1-0-0-0-0 -0-0-0-0*1*1*1 2 2 3 2 1-1-1-0-1-0-0-0 -0-0-0-0-0*1-1*1*1*1-1-1-0-0-1-0-1-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-1-0-0-0-0-0-0 -0-0-1-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-1-0 -0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-1-0 Refinement using reflections over entire image Final rms residual: 0.040mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9860 147.91 1.0338 12 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0010 MAX. No. of Active Reflections= 35 1704 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.484186 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.12 -0.01 Reciprocal cell dimensions: 0.019162 0.019162 0.011983 90.00 90.00 60.00 Total number of reflections = 938 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00033046 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.001 -0.003 0.012 0.019161 0.011983 Shifts -0.001 0.000 0.000000 0.000000 New 0.001 -0.004 0.012 0.019161 0.011984 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.535 Shifts -0.001 New 0.534 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.090 -0.124 0.007 Mosaic spread New 0.534 S.D. 0.006 Reciprocal cell parameters 0.019161 0.019161 0.011984 90.000 90.000 60.000 Real cell parameters 92.912 92.912 128.658 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009788 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006527 0.534555 -0.646246 0.544626 0.012868 0.018316 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.49 image FILENAME: ../images/original/mpr17_020.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_020.osc Filename: ../images/original/mpr17_020.osc ************************************************ Processing Image 20 Phi 19.00 to 20.00 ************************************************ 1791 Reflections generated: 327 Fully recorded 1464 Partials 17 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1186 138 45 THERE ARE 1926 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 299 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9862 147.93 1.0336 13 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0013 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0336 14 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: 0.0038 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9863 147.94 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: 0.0034 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 0.022mm Background residual= 1.2 (peak scaled to 255) *0-0-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-1-1 -0-0-0-0-0-0-0-1-1-0-0-1-0-0-0-1-0-0-1 -1-0-0-1-0-0-0-1-0-1-0-0-1-1-0-0-0-0-0 -1-0-1-0-0-1-1-1-1*1-1-1-1-1-1-0-0-1-0 -0-1-0-0-0*1-1*2*2*2*1*1-1-1-1-0-0-1-0 -0-0-0-0-1-1*1 3 3 4 3 2*1*1-0-0-0-0-0 -0-1-0-0-1*1 2 5 8 A 8 6 2*1-1-1-1-0-0 -0-0-1-0*1 2 5 B G K G C 5 2-1-0-1-0-0 -0-1-1-1-1 2 6 E O U Q G 6 2*1-0-0-0-0 -0-1-0-1*1 2 6 F S Z W H 6 2-1-1-1-0-0 -0-1-1-1*1 2 5 C P T P C 5 2-1-1-0-1-0 -0-1-0-1-1 2 4 8 E G C 6 2 1-1-0-0-1-0 -1-1-1-1-1*1 2 4 6 6 5 2 1-0-0-0-0-0-0 -0-0-0-1-1-1*1 2 2 3 2 1-1-1-1-0-0-0-0 -0-1-0-0-1-1-1*1*1*1-1-1-1-1-1-1-0-0-1 -0-0-0-0-1-0-1-1-1-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-1-1-1-0-0-0-1-0-0-0-0 -0-0-0-1-0-0-0-1-1-1-0-0-0-1-1-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-1-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 5 Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9862 147.93 1.0338 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: 0.0019 MAX. No. of Active Reflections= 32 1723 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.491846 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.12 0.01 Reciprocal cell dimensions: 0.019161 0.019161 0.011984 90.00 90.00 60.00 Total number of reflections = 956 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00032555 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.010 -0.005 0.019164 0.011985 Shifts 0.000 0.002 0.000000 0.000001 New 0.002 0.010 -0.003 0.019164 0.011986 S.D. 0.004 0.007 0.000002 0.000002 Mosaic spread Old 0.534 Shifts 0.000 New 0.534 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.085 -0.115 0.004 Mosaic spread New 0.534 S.D. 0.006 Reciprocal cell parameters 0.019164 0.019164 0.011986 90.000 90.000 60.000 Real cell parameters 92.898 92.898 128.633 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000536 0.009790 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006528 0.534555 -0.646246 0.544626 0.012870 0.018319 0.002283 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.50 image FILENAME: ../images/original/mpr17_021.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_021.osc Filename: ../images/original/mpr17_021.osc ************************************************ Processing Image 21 Phi 20.00 to 21.00 ************************************************ 1815 Reflections generated: 305 Fully recorded 1510 Partials 27 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1216 147 41 THERE ARE 1949 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 283 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.04 0.9860 147.90 1.0334 15 -4 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0028 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.04 0.9861 147.91 1.0334 16 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0010 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0334 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0006 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.49 97.05 0.9861 147.91 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0001 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.000 -0.008mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0 -0-0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-1*1 1 2 2 2 1*1-1-0-0-0-0-0 -0-0-0-0*1*1 2 3 6 5 6 3 2*1-0-0-0-0-0 -0-0-0-1*1 1 3 6 E C F 7 4 1-0-0*1-0-0 -0-0-0-0*1 2 5 B N N P C 5 2-1-1-0-0-0 -0-0-0-0*1 2 6 E S Y X G 5 2*1-1-0-0-0 -0-0-0-0*1 2 5 D Q Z R F 4 1*1*1-0-0-0 -0-0-0-0*1 1 3 9 F M D 9 2 1*1-0-0-0-0 -0-0-0-0*1*1 2 4 5 8 4 3 1*1-1-0-0-0-0 -0-1-0-0-0*1*1 2 2 2 1 1*1-0-0-1-0-0-0 -0-0-0-0-0-1-1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*1*1-0-1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-1-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.05 0.9860 147.91 1.0334 16 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: 0.0001 MAX. No. of Active Reflections= 32 1738 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.498690 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.12 0.00 Reciprocal cell dimensions: 0.019164 0.019164 0.011986 90.00 90.00 60.00 Total number of reflections = 916 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 56 Sum of (RO-RC)/D*)**2 = 0.00031579 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.000 -0.005 0.012 0.019159 0.011990 Shifts 0.000 0.000 0.000001 0.000001 New 0.000 -0.005 0.013 0.019160 0.011991 S.D. 0.004 0.006 0.000003 0.000002 Mosaic spread Old 0.531 Shifts 0.000 New 0.530 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.086 -0.120 0.017 Mosaic spread New 0.530 S.D. 0.006 Reciprocal cell parameters 0.019160 0.019160 0.011991 90.000 90.000 60.000 Real cell parameters 92.917 92.917 128.578 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009830 -0.000535 0.009794 -0.513055 0.263947 0.816765 0.010242 -0.005602 0.006531 0.534555 -0.646246 0.544626 0.012868 0.018315 0.002284 0.671584 0.716028 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.50 image FILENAME: ../images/original/mpr17_022.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_022.osc Filename: ../images/original/mpr17_022.osc ************************************************ Processing Image 22 Phi 21.00 to 22.00 ************************************************ 1828 Reflections generated: 307 Fully recorded 1521 Partials 29 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1218 146 50 THERE ARE 1953 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 281 Fulls and partials to be measured Final rms residual: 0.027mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.09 0.9863 147.95 1.0330 14 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: -0.0089 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.10 0.9864 147.96 1.0328 13 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.03 CCOM: -0.0106 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 -0.009mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0*1*1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*1 2 3 6 5 6 3 2*1-0-0-0-0-0 -0-0-0-0*1 1 4 7 E D E 7 3 1*1-0-0-0-0 -0-0-0-0*1 2 6 C N O O D 5 2*1-0-0-0-0 -0-0-0-0*1 2 7 F T Y V G 5 2*1-0-0-0-0 -0-0-0-0*1 2 5 E R Z R F 4 1*1-0-0-0-0 -0-0-0-0*1 1 3 A H N F 9 2 1-0-0-0-0-0 -0-0-0-0-0*1 2 5 6 8 5 3 1-0-0-0-0-0-0 -0-0-0-0-0-0*1 2 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 2 spots found in bin 5 Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.08 0.9862 147.93 1.0332 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.05 CCOM: -0.0076 MAX. No. of Active Reflections= 32 1746 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.504513 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.12 0.02 Reciprocal cell dimensions: 0.019160 0.019160 0.011991 90.00 90.00 60.00 Total number of reflections = 925 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00036408 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.008 0.006 -0.001 0.019156 0.011986 Shifts 0.000 0.002 -0.000001 0.000000 New -0.008 0.006 0.001 0.019155 0.011986 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.537 Shifts 0.001 New 0.537 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.091 -0.111 0.018 Mosaic spread New 0.537 S.D. 0.006 Reciprocal cell parameters 0.019155 0.019155 0.011986 90.000 90.000 60.000 Real cell parameters 92.943 92.943 128.629 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009828 -0.000535 0.009790 -0.513055 0.263947 0.816765 0.010239 -0.005601 0.006528 0.534555 -0.646247 0.544626 0.012864 0.018310 0.002283 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_023.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_023.osc Filename: ../images/original/mpr17_023.osc ************************************************ Processing Image 23 Phi 22.00 to 23.00 ************************************************ 1830 Reflections generated: 333 Fully recorded 1497 Partials 19 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1209 147 51 THERE ARE 1956 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 288 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9865 147.98 1.0330 10 -4 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.02 CCOM: -0.0193 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.11 0.9869 148.04 1.0325 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0197 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.020 -0.016mm Background residual= 0.9 (peak scaled to 255) -0-0-0-1-1-0-0-0-0-1-0-0-1-0-0-1-0-0-0 -0-0-1-1-0-0-0-1-0-0-1-1-0-0-0-0-0-0-0 -0-1-1-1-0-0-0-1-0-1-1-1-0-0-0-0-0-0-0 -0-1-1-1-0-1-0*1-1-1-1-1-0-0-0-1-0-0-0 -0-0-0-0-1*1-1*1*1*1*1-1-1-1-0-0-0-0-0 -0-0-1-1-0*1*1 2 2 2 2 2-1-1*0-0-0-1-0 -0-0-1-1-1*1 2 4 5 6 5 4 2-1-0-0-0-0-0 -1-0-0*1*1 2 4 9 C F C 8 3 1-1-0-0-1-0 -0-0-1-1-1 2 6 F L Q K C 4 1-1-1-0-0-0 -0-1-0-1*1 3 7 H S Z R E 5 2-1-1-0-0-0 -0-0-1-1*1 2 7 G T X Q C 4 1-1-0-0-0-0 -0-0-0-1*1 2 5 B K K G 8 2 1-0-0-0-0-0 -1-1-1-1*1*1 3 5 9 8 6 3 1-1-0-0-0-0-0 -1-1-0-1-1*1*1 2 2 2 2 1*1-1-1-1-0-1-0 -0-0-0-1-0-1*1*1*1*1*1*1-1*1-1-0-0-0-0 -0-1*0-0-0-1-0*1-1-1-1-1-0-1-0-0-0-0-0 -0-0-0-0-1-1-0-1-0-0-0-0-1-0-0-0-0-0-0 -0-1-0-0-0-0-0-0-0-1-0-1-0-1-0-1-0-0-0 -0-0-0-0-0-1-0-1-0-1-0-0-0-1-0-0-0-1-0 Refinement using reflections over entire image ONLY 4 spots found in bin 2 ONLY 3 spots found in bin 3 Final rms residual: 0.032mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9867 148.00 1.0332 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: -0.0163 MAX. No. of Active Reflections= 35 1763 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510486 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.11 0.02 Reciprocal cell dimensions: 0.019155 0.019155 0.011986 90.00 90.00 60.00 Total number of reflections = 927 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00038562 Rms Resid = 0.038 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.016 -0.003 -0.018 0.019162 0.011984 Shifts 0.000 -0.001 0.000000 -0.000001 New -0.016 -0.003 -0.020 0.019162 0.011983 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.535 Shifts -0.001 New 0.534 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.107 -0.107 -0.001 Mosaic spread New 0.534 S.D. 0.006 Reciprocal cell parameters 0.019162 0.019162 0.011983 90.000 90.000 60.000 Real cell parameters 92.909 92.909 128.662 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009788 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006526 0.534555 -0.646247 0.544626 0.012869 0.018317 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_024.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_024.osc Filename: ../images/original/mpr17_024.osc ************************************************ Processing Image 24 Phi 23.00 to 24.00 ************************************************ 1830 Reflections generated: 278 Fully recorded 1552 Partials 31 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1249 153 47 THERE ARE 1970 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9861 147.92 1.0336 14 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0020 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9863 147.94 1.0334 14 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0030 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.94 1.0334 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0044 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.027 0.028mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1*1-1*1*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1-1-0-1-0-0-0-0-0 -0-0-0-0-0*1*1 2 4 4 3 2*1-0-1-0-1-0-0 -0-0-0-0-1*1 3 6 9 9 7 5 2*1-0-0-0-0-0 -0-0-0-0*1 2 5 C I J G 8 3 1-1-1-0-0-0 -0-1-0-0*1 2 7 G R T N B 4 1-1-1-0-0-0 -0-0-0-0*1 2 7 I V Z R C 4 1*1-0-0-0-0 -0-0-0-0*1 2 6 E Q S K 9 2 1-0-0-0-0-0 -0-0-0-0*1 2 4 8 E E A 4 1 1-0-0-0-0-0 -0-0-0-1-1*1 2 3 5 5 4 2 1-1-0-0-0-0-0 -0-0-0-0-0*1*1 1 2 2 2 1-1-0-0-0-1-0-0 -0-0-0-0-0-0-1-0*1*1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 3 spots found in bin 4 Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9863 147.94 1.0337 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: 0.0168 MAX. No. of Active Reflections= 36 1752 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.515511 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.11 -0.11 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011983 90.00 90.00 60.00 Total number of reflections = 923 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 41 Sum of (RO-RC)/D*)**2 = 0.00036574 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.017 0.008 -0.013 0.019165 0.011982 Shifts 0.000 0.002 0.000000 0.000001 New 0.017 0.008 -0.011 0.019165 0.011982 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.535 Shifts 0.000 New 0.535 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.089 -0.107 -0.013 Mosaic spread New 0.535 S.D. 0.006 Reciprocal cell parameters 0.019165 0.019165 0.011982 90.000 90.000 60.000 Real cell parameters 92.893 92.893 128.672 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009787 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006526 0.534555 -0.646246 0.544626 0.012871 0.018320 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.52 Only 0 of the 58 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1836 Reflections generated: 278 Fully recorded 1558 Partials 40 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1232 164 51 THERE ARE 1970 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 13 Phi 12.00 to 13.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 3.0 -0.004 -0.004 598 1.81 2.12 1422.2 10.2 0 0 846 0.984 2 6 63 63 136 21 19 2.1 0.006 -0.012 1132 0.60 -0.04 1513.7 9.3 0 0 702 0.991 3 6 63 136 193 21 21 3.1 0.003 -0.006 765 2.40 -2.38 1491.6 10.4 98 0 713 0.982 4 63 136 6 63 19 21 1.6 -0.004 0.005 2227 -0.30 0.59 1451.5 9.1 12 02054 0.991 5 63 136 63 136 19 19 0.7 0.005 -0.007 2024 -0.36 0.06 1410.7 5.4 0 45 313 1.000 6 63 136 136 193 19 21 2.1 -0.001 -0.008 2621 -0.10 -0.69 1574.5 7.3 76 01728 0.996 7 136 193 6 63 21 21 3.3 -0.003 0.009 500 -1.37 1.30 1204.5 9.3 0 0 936 0.978 8 136 193 63 136 21 19 2.0 0.002 0.001 1089 -0.56 0.62 1431.8 7.5 0 0 691 0.991 9 136 193 136 193 21 21 3.8 -0.006 -0.001 711 -2.07 -1.96 1505.5 9.8 0 0 594 0.984 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 598 RMSBG 3.0 Profile factor 0.45 -]-]-]-0-]-0-0-0-0-0-0-0-0-0-0-0-]-0-]-0-] -]-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-] -]-]-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-]-]-] -]-0-]-1-0-0-1-1-0-1-0-1-0-1-0-0-0-0-]-]-] -]-0-0-0-1-1-1 2 1 2 1 2 1 1-1-0-0-0-0-]-] -0-0-0-1-1-1 1 2 2 3 3 4 3 2 2-1-0-0-]-0-0 -]-0-0-1-1 1 2 3 4 6 7 7 6 4 2 1-1-1-0-0-] -0-0-0-1 1 2 3 5 8 C D D A 7 4 2 1-0-0-0-0 -]-0-0-1 1 3 4 8 E K L K G A 5 2 1-1-0-0-] -0-0-0-1 1 3 5 B J R U S M D 6 3 1-1-0-0-0 -0-0-0-1 1 3 6 D M V Z X N D 6 3 2-1-0-0-0 -0-0-0-1 1 3 6 D L U Y U K A 5 2 1-0-0-0-0 -0-0-0-1 1 3 5 A H O Q L D 7 3 2 1-1-1-0-] -]-0-0-1 1 2 4 7 C G F C 7 5 2 1 1-1-1-0-0 -]-0-0-0-1 1 2 5 7 8 8 6 4 3 2 1-1-0-0-0-0 -]-0-0-0-0-0 1 3 3 4 3 3 2 2 1-1-0-0-0-0-0 -]-0-]-0-0-1-1 1 2 2 2 1 1 1-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-1-0-1-1-1-1-1-0-0-0-0-0-0-] -]-]-]-0-0-0-0-0-0-1-1-1-0-1-0-0-0-0-0-0-0 -]-]-0-]-]-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -]-]-]-0-0-0-]-0-0-0-0-0-0-0-0-0-0-0-]-]-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1132 RMSBG 2.1 Profile factor 0.49 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-1 1 2 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0 1 2 3 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 2 4 6 9 A A 8 5 3 1-0-0-0-0-0 -0-0-0-0-1 1 3 6 B G J I E 9 4 1-1-0-0-0-0 -0-0-0-0-1 2 4 9 G O T R L C 5 2-1-0-0-0-0 -0-0-0-0-1 2 5 A J T Z X O D 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 A I S X U K B 4 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 E L O K D 7 3 1-0-0-0-0-0 -0-0-0-0-1 1 3 5 9 D D B 7 4 2 1-0-0-0-0-0 -0-0-0-0-0-1 2 3 5 6 6 5 3 2 1-1-0-0-0-0-0 -0-]-0-0-0-0-1 2 2 3 3 2 1 1-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 765 RMSBG 3.1 Profile factor 0.46 *]*]*0*0*]*0*0*0*0*0*0-0-0-0-0-0-0-0-]-0-] *]*]*]*]*0*0*]*0*0*0*1-0-0-1-0-0-0-0-]-0-] *]*]*]*]*0*0*0*0*0*1*1-1-1-1-0-0-1-0-0-]-] -]*]*]*0*]*0*0*0*0*1-1-1-0-1-1-1-0-0-0-0-0 -]-]*0*0*]*0*0*1*1 2 1 2 1 1-1-1-0-0-0-0-] -]-]-0-0-0-0 1 2 2 3 3 3 3 2 2-1-0-0-0-0-] -]-0-0-0-0 1 2 3 5 7 7 6 5 4 3 2-1-0-0-0-] -]-0-0-0 1 2 3 6 9 C D C 9 6 4 2 1-0-0-0-0 -]-0-0-1 1 3 5 9 E K M K F A 5 3 1-0-0-0-0 -0-0-0-1 1 3 6 B J R V T M E 7 3 1-1-0-1-0 -0-0-0-1 1 4 6 D L V Z X P G 7 3 1-1-1-1-0 -0-0-0-1 2 4 6 B J S X V N E 6 3 2-0-0-1-0 -0-0-0-1 1 3 5 9 F L O M H A 5 2 0-1-0-0-0 -0-0-0-1 1 2 4 7 A D F E A 6 3 2 0-0-]-0-0 -0-0-0-1-1 2 3 4 6 7 8 7 5 3 2 1-0-0-]-]-] -0-0-0-1-0-1 2 3 3 4 4 3 2 1 1-0-]-]-]-]-] -0-0-0-0-0-1-1 2 2 2 2 2*1*1*0*0*]*]*]-]-] -0-0-0-0-0-0-1-1-1-1-1*1*0*0*0*0*0*]*]*]-] -0-0-0-0-0-0-0-0-1-0*0*0*0*0*]*]*]*]*]*]*] -]-0-]-0-0-0-0-0-0-0*0*0*]*0*]*]*]*]*]*]*] -]-0-]-0-0-0-0-0-0-0*]*0*]*0*]*]*]*]*]*]*] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2227 RMSBG 1.6 Profile factor 0.51 -0-0-0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-1-1 2 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 B C A 7 3 1-1-0-0-0-0 -0-0-0-0-1 3 6 D J K I C 6 2-1-0-0-0-0 -0-0-0-0-1 3 8 H Q T R H 7 3-1-0-0-0-0 -0-0-0-1-1 3 9 J U Z V J 8 3-1-0-0-0-0 -0-0-0-1-1 3 7 H S Y T H 7 3-1-0-0-0-0 -0-0-0-0-1 2 5 B K O K B 5 2-1-0-0-0-0 -0-0-0-0-0 1 3 6 A C A 6 3 1-1-0-0-0-0 -0-0-0-0-0-1 1 3 4 5 4 2 1-0-0-0-0-0-0 -0-0-0-0-0-0-0 1 1 1 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 2024 RMSBG 0.7 Profile factor 0.50 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 6 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 8 E G E A 4 1-0-0-0-0-0 -0-0-0-0-0 2 6 D M R P G 6 2-0-0-0-0-0 -0-0-0-0-1 2 6 F R Z V J 7 2-0-0-0-0-0 -0-0-0-0-0 2 5 E Q X T G 6 1-0-0-0-0-0 -0-0-0-0-0 1 4 9 H L H 9 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 6 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 2 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2621 RMSBG 2.1 Profile factor 0.45 *0*0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-]-0-] *0*0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-]-]-0 -0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0 -0-0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-0 1 2 3 4 5 4 3 2 1-1-0-0-0-0 -0-0-0-1 1 2 3 6 9 A 9 7 4 2 1-0-0-0-0 -0-0-0-1 1 3 6 B G J I D 7 3 1-1-0-0-0 -0-0-0-1 2 4 8 F O T R I 9 4 1-1-0-0-0 -0-0-0-1 2 4 9 I T Z W L 9 4 1-1-0-0-0 -0-0-1-1 2 4 9 H S X T I 8 3 1-1-0-0-0 -0-0-0-1 1 3 7 D L N J C 5 2 1-1-0-0-0 -0-0-0-0 1 2 4 8 C C A 6 3 1 1-0-0-0-0 -0-0-0-0-1 1 2 4 5 5 4 3 2 1-1-0-0-0-0 -0-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0-0-0 -]-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0-0 -]-0-0-0-]-0-0-0*0*0*0*0*0*0*0*0*0*0*0 -]-0-]-]-0-0-0-0*0*0*0*0*0*0*0*0*0*0*0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 500 RMSBG 3.3 Profile factor 0.48 -]-]-0-0-0-0-0-0-]-0-0-0-]-0-1-]-0-0-0-]-] -]-]-0-0-]-0-0-0-0-0-0-0-]-1-0-0-0-0-]-]-] -]-]-]-0-0-0-0-0-1-0-1-0-]-0-0-0-0-0-0-0-] -0-]-]-0-0-1-0-0-0-1-1-1-1-0-0-1-]-0-0-0-] -]-0-0-0-0-1-1-1 1 1 2 1 1-1-0-1-0-0-0-0-] -]-0-0-]-0-0-1 2 2 3 3 3 2 1-1-0-1-0-0-0-0 -]-0-0-0-0-1 2 3 6 6 7 5 4 3 2-1-1-0-]-1-0 -0-0-0-1-1 2 4 7 B C D B 8 4 2 2-1-1-0-0-0 -]-0-0-0-1 3 5 A G K L J D 7 4 2-1-1-0-]-] -0-0-1-0-1 2 6 C K R U R I A 5 2-0-1-0-0-0 -0-0-1-1-1 2 6 D M V Z V M C 5 2-1-0-0-0-] -]-1-0-0-1 2 5 A J T X T L B 5 3-1-0-]-0-] -]-]-0-0-0 2 3 7 D K O M G 9 4 2-0-0-0-0-] -]-]-0-1-1 2 2 4 6 A C D 9 5 2 1-0-1-0-0-] -0-0-1-1-0-1 1 2 2 4 5 6 5 3 1-0-0-0-0-0-] -0-0-1-1-0-0-1 1 1 2 2 3 2 1-1-0-0-]-0-]-0 -]-]-0-0-0-0-0-0 0 1 1 1 1-0-0-0-0-]-0-0-0 -0-0-]-0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-]-1-0-1-1-0-0-]-]-0-0-0 -]-0-0-0-0-1-]-]-0-]-1-0-1-0-0-0-0-0-0-]-] -0-]-]-]-0-0-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1089 RMSBG 2.0 Profile factor 0.47 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-1-0-1-1-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 5 4 3 2 1-1-0-0-0-0-0 -0-0-0-0-0 1 2 4 7 9 A 9 7 4 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 8 D H J I D 7 4 2-0-0-0-0-0 -0-0-0-0-1 2 5 B I P T R J B 5 2-1-0-0-0-0 -0-0-0-0-1 2 5 C L U Z X N D 5 2-1-0-0-0-0 -]-0-0-0-0 2 5 A J T Y V L B 5 2-1-0-0-0-0 -0-0-0-0-0 2 3 7 D K N L E 8 3 1-0-0-0-0-0 -]-0-0-0-0 1 2 4 6 A A A 7 4 2 1-0-0-0-0-0 -0-0-0-0-0-0 1 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 1 2 1 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-] -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 711 RMSBG 3.8 Profile factor 0.44 -0-0-1-0-0-1-0-0-0-0-0-0-0-]-]-]-]-]-]-]-] -0-1-1-0-0-0-0-0-0-0-1-0-0-0-]-0-]-]-]-]-] -0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-]-]-0-]-] -0-0-0-0-1-0-1-0-1-1-1-0-0-0-]-0-]-]-]-]-] -0-0-0-1-1-1-1 1 1 1 1 1 1 0-1-0-]-]-]-0-] -0-]-0-1-1-1 2 2 2 3 3 3 2 1 0-0-]-0-]-]-] -0-0-0-0-1 2 2 3 4 5 5 6 5 3 2 1-0-0-]-]-0 -0-0-0-1 1 2 3 5 8 A C B 9 6 4 2 1-0-0-]-] -0-0-1-1 2 3 5 8 D H K I F A 6 3 1-0-0-0-] -0-0-1-1 1 3 6 C I P T R L C 7 3 1-1-1-0-] -0-0-0-1 2 4 7 D M U Z W N D 6 3 1-0-0-0-0 -0-0-0-1 2 3 7 D M U X T K B 5 2 1-1-0-0-0 -0-0-]-0 1 2 5 A H N N J D 8 4 2 1-1-0-0-0 -]-]-]-0 0 1 3 6 A C C A 7 5 3 2 1-1-0-0-0 -]-]-]-1-1 1 2 3 4 5 6 5 3 3 2 1-1-1-1-0-0 -]-]-0-0-1-1 1 1 2 3 3 2 2 2 1-1-1-0-1-0-0 -]-]-0-0-0-0-1 0 1 1 1 1 2 2-1-1-1-1-0-0-0 -]-]-0-0-]-0-0-0-0-1-1-1-1-1-1-1-0-1-0-0-0 -]-]-]-0-]-0-]-0-0-0-0-1-0-0-1-1-0-0-0-0-0 -]-]-]-]-0-]-]-]-]-0-0-0-0-1-0-0-1-0-0-0-0 -]-]-]-]-]-]-0-0-0-0-0-0-0-0-1-0-1-0-0-0-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -3 3 4 870.7 -336.9 979 1040 11678 211 1.1 0.0 6.1 29.6 814.4 Background plane gradient too steep 0 -3 0 -22 251.5 -825.9 1025 980 -97 58 1.0 0.0 6.1 13.3 289.6 Background plane gradient too steep 0 -4 0 19 334.6 -1102.6 1051 988 7395 162 1.1 0.0 11.0 31.1 805.5 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1638 Spots measured on this image 394 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 162 785 213 212 146 68 34 11 7 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.7 0.8 0.8 0.9 0.9 1.0 1.2 1.2 0.8 0. 157. 162. 179. 191. 221. 281. 458. 795. 2175. 0. 156. 163. 179. 189. 214. 263. 435. 755. 2109. Maximum Intensity= 324243 Minimum Intensity= -488 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 40 40 51 56 54 73 63 394 29117 13988 7766 4928 3136 2369 838 207 5061 431 250 200 190 196 191 162 144 196 51.7 45.3 34.6 23.5 15.1 11.2 4.7 1.4 18.2 Profile fitted partials: Number 50 108 131 165 173 181 223 213 1244 32581 5270 4330 3361 1845 1498 694 146 3293 505 178 191 199 204 193 166 143 193 44.0 22.4 17.8 14.3 8.0 6.5 3.7 1.0 10.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 40 40 51 56 54 73 63 394 28815 13648 7448 4828 3182 2493 946 243 5018 455 274 219 208 204 200 163 144 206 47.7 39.4 29.3 19.7 14.1 10.7 5.3 1.6 16.3 Summation integration partials Number 50 108 131 165 173 181 223 213 1244 32462 5170 4211 3327 1914 1595 780 185 3308 505 178 191 199 204 193 166 143 193 43.8 22.0 17.4 14.3 8.3 6.9 4.2 1.2 10.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 733 704 1090 1277 2239 1583 3916 SIGMA(IMEAN) 169 173 171 172 192 179 259 NUMBER 166 85 68 70 99 90 70 %age recorded 60 70 80 90 100 FULL IMEAN 3200 7506 5106 5016 5491 5018 SIGMA(IMEAN) 209 402 270 283 355 248 NUMBER 97 79 70 107 243 394 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1491295 137 16 6 0 2 19 10 3 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 11 0.004 -0.007 7 -0.016 -0.022 0 0.000 0.000 0 0.000 0.000 59 0.003 -0.007 48 -0.003 -0.005 0 0.000 0.000 0 0.000 0.000 46 -0.006 0.004 35 -0.003 0.009 0 0.000 0.000 0 0.000 0.000 3 -0.015 -0.011 1 -0.008 -0.006 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1631 Reflections written to MTZ file with batch number 13 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 12 4 2 0 0 0 0 22 Nhkls 0 0 2 6 2 1 0 0 0 0 11 Rfactor 0.000 0.000 0.096 0.018 0.042 0.011 0.000 0.000 0.000 0.000 0.027 SDratio 0.00 0.00 0.56 0.65 3.09 0.75 0.00 0.00 0.00 0.00 1.44 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 6 4 2 4 0 6 0 Nhkl 0 3 2 1 2 0 3 0 Rfactor 0.000 0.032 0.022 0.013 0.017 0.000 0.036 0.000 SDratio 0.00 2.58 0.93 0.23 0.49 0.00 0.46 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 14 Phi 13.00 to 14.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -2 3 0 786.5 -61.6 953 1031 7093 789 1.1 4.7 -6.0 10.5 641.2 Poor profile fit 2 -3 3 -96 870.5 -337.0 979 1040 204378 2740 1.3 0.0 5.7 29.2 858.4 Background plane gradient too steep 0 -4 0 65 334.4 -1102.6 1051 987 223123 2988 1.2 0.0 11.5 35.7 807.8 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.5 have been rejected as outliers in the determination of the detector error 1656 Spots measured on this image 387 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 164 820 225 183 137 73 28 16 10 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.1 1.1 1.7 0. 151. 162. 180. 194. 218. 283. 464. 810. 2091. 0. 151. 162. 179. 191. 211. 276. 435. 795. 2152. Maximum Intensity= 223123 Minimum Intensity= -650 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 23 24 39 49 57 65 65 65 387 41153 9070 8088 4655 3266 1625 1068 173 5375 653 200 197 189 200 183 158 137 205 57.2 36.1 35.0 23.6 15.0 8.2 6.2 1.2 17.0 Profile fitted partials: Number 67 107 128 153 175 192 213 234 1269 29538 6790 5250 2808 1811 1231 764 135 3589 470 196 202 193 201 190 167 143 196 40.0 25.8 19.9 12.8 8.0 5.7 3.8 0.9 10.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 23 24 39 49 57 65 65 65 387 41149 8839 7749 4579 3327 1717 1155 218 5363 609 216 227 205 208 186 160 138 210 55.5 32.1 27.7 20.0 14.1 8.1 6.5 1.5 15.4 Summation integration partials Number 67 107 128 153 175 192 213 234 1269 29397 6625 5056 2778 1885 1343 851 167 3592 470 196 202 193 201 190 167 143 196 39.7 25.2 19.2 12.8 8.3 6.2 4.3 1.1 10.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 579 643 1176 1123 2062 2632 6342 SIGMA(IMEAN) 170 165 178 172 197 192 335 NUMBER 177 82 64 64 92 90 74 %age recorded 60 70 80 90 100 FULL IMEAN 4235 2316 9740 3653 6477 5363 SIGMA(IMEAN) 251 186 466 214 337 286 NUMBER 99 93 76 118 240 387 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1261312 151 16 10 4 8 11 18 0 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 4.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.005 -0.025 8 -0.029 -0.023 0 0.000 0.000 0 0.000 0.000 41 0.000 -0.006 57 -0.007 -0.005 0 0.000 0.000 0 0.000 0.000 44 -0.003 0.001 35 -0.010 0.005 0 0.000 0.000 0 0.000 0.000 2 -0.033 -0.007 2 -0.032 0.052 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1648 Reflections written to MTZ file with batch number 14 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 8 6 16 4575.0 39.4 6.1 -6 14 -16 4146. 70. 737 556 13.503 0.524 0.24 0.23 Fully recorded 14 -8 16 4685. 70. 844 1398 13.431 0.473 0.19 0.33 Fully recorded 14 -6 16 4850. 65. 790 1380 13.731 0.493 0.48 0.02 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 24 0 3 0 0 0 0 0 27 Nhkls 0 0 12 0 1 0 0 0 0 0 13 Rfactor 0.000 0.000 0.134 0.000 0.060 0.000 0.000 0.000 0.000 0.000 0.091 SDratio 0.00 0.00 0.84 0.00 4.40 0.00 0.00 0.00 0.00 0.00 1.47 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 3 2 4 6 8 4 Nhkl 0 0 1 1 2 3 4 2 Rfactor 0.000 0.000 0.060 0.014 0.112 0.189 0.073 1.206 SDratio 0.00 0.00 4.40 0.06 0.46 0.81 0.70 1.44 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 15 Phi 14.00 to 15.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -4 0 -15 334.5 -1102.6 1051 988 6978 163 1.1 0.0 13.4 32.7 825.0 Background plane gradient too steep Calculated detector error factor is 0.06 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.8 have been rejected as outliers in the determination of the detector error 1643 Spots measured on this image 359 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 193 815 235 159 143 63 23 8 4 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.2 1.2 1.8 2.4 0. 158. 163. 179. 190. 218. 295. 427. 812. 1802. 0. 158. 163. 178. 188. 210. 287. 419. 856. 2309. Maximum Intensity= 176770 Minimum Intensity= -454 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 22 36 49 58 61 53 64 359 25099 12392 5187 5392 2581 1653 521 232 3950 592 239 174 195 196 180 157 139 195 38.7 44.0 27.8 25.5 12.4 8.1 3.2 1.6 14.8 Profile fitted partials: Number 55 114 134 146 187 206 211 231 1284 19126 4577 4513 3075 1852 1348 651 150 2666 336 172 193 197 200 192 165 144 185 36.8 21.3 18.3 13.1 8.1 6.2 3.4 1.0 9.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 22 36 49 58 61 53 64 359 25087 12005 4946 5268 2640 1746 557 259 3920 407 250 185 215 204 186 160 142 195 46.9 40.3 23.8 20.8 11.4 8.1 3.4 1.7 13.8 Summation integration partials Number 55 114 134 146 187 206 211 231 1284 19076 4473 4379 3022 1929 1464 720 187 2683 336 172 193 197 200 192 165 144 185 36.9 20.9 17.8 12.9 8.5 6.8 3.8 1.3 9.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 491 745 746 1249 1748 1804 2481 SIGMA(IMEAN) 170 170 167 172 179 184 189 NUMBER 162 89 63 63 97 107 88 %age recorded 60 70 80 90 100 FULL IMEAN 3867 3602 2847 4352 5025 3920 SIGMA(IMEAN) 269 217 193 226 272 228 NUMBER 91 96 83 112 233 359 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1371318 132 12 2 1 15 19 4 3 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.8 for PARTIALS 6.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.002 -0.053 4 0.002 -0.028 0 0.000 0.000 0 0.000 0.000 29 0.010 0.000 37 -0.007 0.000 0 0.000 0.000 0 0.000 0.000 41 -0.006 0.015 46 -0.005 0.010 0 0.000 0.000 0 0.000 0.000 1 0.013 -0.020 3 -0.010 0.003 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 2 1640 Reflections written to MTZ file with batch number 15 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 13 5 19 3171.0 47.2 5.9 -5 18 -19 2927. 58. 610 478 14.455 0.591 0.16 0.25 Fully recorded 18 -5 19 3647. 81. 669 1472 14.511 0.546 0.24 0.22 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 12 0 6 0 0 0 0 0 18 Nhkls 0 0 6 0 3 0 0 0 0 0 9 Rfactor 0.000 0.000 0.062 0.000 0.071 0.000 0.000 0.000 0.000 0.000 0.069 SDratio 0.00 0.00 0.49 0.00 3.72 0.00 0.00 0.00 0.00 0.00 2.19 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 6 4 4 2 2 Nhkl 0 0 0 3 2 2 1 1 Rfactor 0.000 0.000 0.000 0.071 0.082 0.033 0.037 0.133 SDratio 0.00 0.00 0.00 3.72 0.79 0.21 0.21 0.27 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 16 Phi 15.00 to 16.00 ************************************************ Calculated detector error factor is 0.07 but input value of 0.07 will be used 1687 Spots measured on this image 367 are fully recorded, 1 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 198 866 197 172 137 67 33 11 5 BGRATIO 1.2 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.8 1.0 1.1 1.2 0.9 215. 154. 161. 179. 190. 218. 297. 448. 806. 1591. 215. 154. 162. 180. 189. 210. 288. 415. 728. 1359. Maximum Intensity= 178089 Minimum Intensity= -452 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 34 49 41 53 57 55 64 367 33247 13219 8360 4099 3417 1715 628 187 4954 379 249 215 182 201 184 155 136 191 65.1 41.0 31.3 20.8 15.3 8.4 3.9 1.3 17.1 Profile fitted partials: Number 55 111 147 157 179 210 225 236 1320 14199 7717 4860 2435 2031 1400 545 180 2695 277 210 194 191 203 193 164 142 185 31.8 24.6 20.1 10.8 8.5 5.9 3.0 1.2 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 34 49 41 53 57 55 64 367 32949 12899 8056 3994 3442 1812 679 197 4888 504 264 238 197 214 188 152 138 204 50.4 37.1 26.2 17.1 13.2 8.4 4.2 1.3 14.8 Summation integration partials Number 55 111 147 157 179 210 225 236 1320 14089 7558 4724 2383 2084 1491 604 204 2691 277 210 194 191 203 193 164 142 185 31.7 24.0 19.6 10.6 8.7 6.3 3.3 1.4 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 373 840 863 1479 1164 2732 2243 SIGMA(IMEAN) 165 169 168 181 169 214 188 NUMBER 188 76 69 64 100 105 84 %age recorded 60 70 80 90 100 FULL IMEAN 2674 4159 5510 3680 4870 4888 SIGMA(IMEAN) 189 250 246 212 266 251 NUMBER 114 103 71 115 231 367 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1361324 135 19 4 3 33 20 8 5 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.020 -0.009 6 0.002 -0.001 0 0.000 0.000 0 0.000 0.000 44 -0.002 -0.007 46 -0.014 0.000 0 0.000 0.000 0 0.000 0.000 31 -0.005 -0.010 35 0.000 -0.004 0 0.000 0.000 0 0.000 0.000 1 0.013 -0.008 2 0.027 0.011 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1686 Reflections written to MTZ file with batch number 16 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 18 2 2 0 0 0 0 0 22 Nhkls 0 0 9 1 1 0 0 0 0 0 11 Rfactor 0.000 0.000 0.062 0.010 0.049 0.000 0.000 0.000 0.000 0.000 0.045 SDratio 0.00 0.00 0.44 0.40 1.98 0.00 0.00 0.00 0.00 0.00 0.73 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 6 2 4 0 6 4 Nhkl 0 0 3 1 2 0 3 2 Rfactor 0.000 0.000 0.012 0.016 0.057 0.000 0.104 0.281 SDratio 0.00 0.00 0.32 0.09 1.45 0.00 0.63 0.24 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 17 Phi 16.00 to 17.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 2 -2 -79 -542.5 288.7 920 903 622 82 1.5 0.0 -10.5 -17.5 479.5 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.9 have been rejected as outliers in the determination of the detector error 1693 Spots measured on this image 321 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 208 892 204 156 122 59 28 16 8 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.8 1.0 1.4 1.6 1.6 0. 154. 164. 178. 190. 219. 289. 478. 773. 1811. 0. 155. 164. 177. 188. 214. 275. 482. 808. 1844. Maximum Intensity= 234221 Minimum Intensity= -369 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 25 22 42 54 56 51 57 321 43343 11419 7940 4629 2792 1198 566 187 4731 734 233 197 195 194 182 157 135 202 49.8 40.0 33.4 21.8 13.9 5.9 3.4 1.3 14.6 Profile fitted partials: Number 64 109 163 169 192 204 231 240 1372 23637 7631 4422 2520 1735 1264 497 148 3085 396 208 194 190 200 188 165 144 190 36.7 25.0 17.0 11.0 7.7 5.9 2.7 1.0 9.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 25 22 42 54 56 51 57 321 43016 11077 7634 4557 2813 1264 638 226 4694 633 239 226 212 201 184 158 138 205 56.6 37.0 26.8 18.5 12.7 5.8 3.8 1.5 13.6 Summation integration partials Number 64 109 163 169 192 204 231 240 1372 23509 7444 4297 2516 1828 1363 581 190 3098 396 208 194 190 200 188 165 144 190 36.6 24.4 16.6 11.1 8.1 6.4 3.2 1.3 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 423 595 1047 1615 1719 2602 2591 SIGMA(IMEAN) 165 173 173 189 178 202 188 NUMBER 182 93 76 65 105 115 94 %age recorded 60 70 80 90 100 FULL IMEAN 4835 4409 5326 4456 5383 4694 SIGMA(IMEAN) 276 238 369 278 281 254 NUMBER 96 96 102 101 247 321 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1291357 134 16 13 7 18 6 6 7 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.003 0.019 3 -0.026 -0.054 0 0.000 0.000 0 0.000 0.000 32 0.002 -0.010 36 -0.007 -0.002 0 0.000 0.000 0 0.000 0.000 31 -0.008 0.009 33 -0.007 0.008 0 0.000 0.000 0 0.000 0.000 2 -0.043 0.002 1 -0.036 0.053 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1688 Reflections written to MTZ file with batch number 17 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 10 2 2 0 0 0 0 0 16 Nhkls 0 1 5 1 1 0 0 0 0 0 8 Rfactor 0.00018.000 0.104 0.025 0.011 0.000 0.000 0.000 0.000 0.000 0.052 SDratio 0.00 0.80 1.39 0.92 0.48 0.00 0.00 0.00 0.00 0.00 1.19 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 4 4 2 2 2 Nhkl 0 1 0 2 2 1 1 1 Rfactor 0.000 0.007 0.000 0.011 0.045 0.279 0.651 18.000 SDratio 0.00 0.14 0.00 0.35 1.56 2.34 0.44 0.80 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 18 Phi 17.00 to 18.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -6 -4 17 -269.2 -2195.3 1154 929 -71 81 0.9 0.0 4.1 -39.1 577.9 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1734 Spots measured on this image 352 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 207 886 218 170 126 70 35 13 8 BGRATIO 1.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 0.9 1.1 1.2 1.0 220. 154. 161. 180. 190. 215. 294. 434. 773. 2024. 220. 154. 161. 180. 187. 211. 277. 406. 734. 1904. Maximum Intensity= 212442 Minimum Intensity= -325 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 29 43 48 51 44 65 58 352 58281 12555 8224 4151 2231 1284 783 140 5575 757 232 196 190 195 180 156 136 201 59.0 42.6 34.8 20.0 10.7 6.6 4.4 1.0 16.2 Profile fitted partials: Number 66 117 142 167 203 212 228 247 1382 21798 5783 4486 3245 1764 1117 615 142 2941 371 182 192 198 202 186 165 142 188 36.0 24.6 18.4 12.9 7.1 5.3 3.3 0.9 9.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 29 43 48 51 44 65 58 352 58072 12196 7911 4057 2320 1343 852 171 5523 835 261 226 202 198 185 159 138 214 52.3 36.8 27.8 17.2 10.4 6.4 4.5 1.2 14.2 Summation integration partials Number 66 117 142 167 203 212 228 247 1382 21702 5676 4309 3220 1843 1208 691 176 2950 371 182 192 198 202 186 165 142 188 35.8 24.2 17.7 12.8 7.5 5.7 3.7 1.2 9.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 422 619 1817 1252 2017 3033 4127 SIGMA(IMEAN) 167 164 193 178 179 204 257 NUMBER 190 76 82 47 125 120 91 %age recorded 60 70 80 90 100 FULL IMEAN 5472 4914 3379 3607 4008 5523 SIGMA(IMEAN) 351 313 193 216 231 308 NUMBER 102 111 100 114 224 352 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1511344 137 13 27 5 20 19 11 7 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.053 -0.003 6 -0.011 -0.011 0 0.000 0.000 0 0.000 0.000 43 0.009 0.004 39 0.000 -0.006 0 0.000 0.000 0 0.000 0.000 43 -0.004 -0.007 31 -0.002 0.004 0 0.000 0.000 0 0.000 0.000 2 0.016 0.000 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1729 Reflections written to MTZ file with batch number 18 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 20 2 4 0 0 0 0 0 26 Nhkls 0 0 10 1 2 0 0 0 0 0 13 Rfactor 0.000 0.000 0.109 0.059 0.012 0.000 0.000 0.000 0.000 0.000 0.046 SDratio 0.00 0.00 0.59 1.78 0.51 0.00 0.00 0.00 0.00 0.00 0.74 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 4 2 4 2 8 4 Nhkl 0 1 2 1 2 1 4 2 Rfactor 0.000 0.010 0.067 0.015 0.095 0.014 0.122 0.625 SDratio 0.00 0.52 1.54 0.49 0.51 0.10 0.40 0.63 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 19 Phi 18.00 to 19.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -6 -4 24 -269.1 -2195.2 1154 929 -140 84 1.0 0.0 0.9 -40.6 606.2 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.9 have been rejected as outliers in the determination of the detector error 1704 Spots measured on this image 319 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 228 892 188 164 109 69 35 12 7 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.3 1.4 0.0 0. 154. 162. 180. 188. 219. 289. 459. 821. 1966. 0. 154. 162. 180. 186. 214. 283. 457. 834. 1966. Maximum Intensity= 202332 Minimum Intensity= -410 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 29 34 38 40 56 50 57 319 52488 13018 9691 4940 2126 1611 821 185 5984 753 268 240 186 197 180 163 135 213 55.5 42.1 32.7 24.9 10.4 7.8 4.7 1.3 16.5 Profile fitted partials: Number 58 114 145 182 191 226 219 250 1385 19847 7197 3602 3153 2055 848 536 123 2744 345 199 184 200 204 184 164 143 186 35.1 24.3 15.5 11.9 8.5 4.2 2.8 0.8 9.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 29 34 38 40 56 50 57 319 52213 12709 9347 4801 2148 1742 904 205 5932 758 256 244 202 200 185 165 138 217 53.2 40.7 28.3 21.3 9.5 7.9 5.0 1.4 15.4 Summation integration partials Number 58 114 145 182 191 226 219 250 1385 19741 7032 3501 3121 2137 928 592 159 2751 345 199 184 200 204 184 164 143 186 35.1 23.7 15.2 11.9 8.9 4.7 3.1 1.1 9.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 849 453 1643 1457 1857 1842 2106 SIGMA(IMEAN) 190 165 178 190 190 181 181 NUMBER 199 85 77 63 113 118 88 %age recorded 60 70 80 90 100 FULL IMEAN 3829 4351 5201 3508 4536 5932 SIGMA(IMEAN) 298 246 246 244 234 318 NUMBER 116 99 106 108 213 319 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1531336 124 14 37 7 10 6 8 9 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 6.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 4 -0.031 -0.019 0 0.000 0.000 0 0.000 0.000 28 -0.002 -0.021 40 0.002 -0.009 0 0.000 0.000 0 0.000 0.000 40 -0.011 -0.002 36 -0.007 0.014 0 0.000 0.000 0 0.000 0.000 2 -0.062 0.033 1 0.070 0.024 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1699 Reflections written to MTZ file with batch number 19 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 12 0 0 0 0 0 0 0 12 Nhkls 0 0 6 0 0 0 0 0 0 0 6 Rfactor 0.000 0.000 0.343 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.343 SDratio 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 2 4 2 4 Nhkl 0 0 0 0 1 2 1 2 Rfactor 0.000 0.000 0.000 0.000 0.178 0.146 1.133 1.679 SDratio 0.00 0.00 0.00 0.00 0.35 0.54 0.11 1.40 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 20 Phi 19.00 to 20.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 1 -4 -89 -839.8 -248.1 971 874 61385 866 1.0 0.0 17.9 -27.7 912.6 Background plane gradient too steep 1 -2 2 -16 542.4 -288.7 974 1008 19 61 1.3 0.0 -2.6 10.6 335.6 Background plane gradient too steep -2 -6 -4 24 -269.0 -2195.1 1153 929 26 81 1.1 0.0 1.1 -39.3 583.3 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.9 have been rejected as outliers in the determination of the detector error 1723 Spots measured on this image 327 are fully recorded, 0 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 221 873 208 174 139 66 22 16 4 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.9 1.0 1.1 1.4 1.9 0. 157. 162. 178. 187. 212. 290. 461. 835. 1456. 0. 158. 162. 179. 185. 208. 274. 434. 848. 1696. Maximum Intensity= 125364 Minimum Intensity= -365 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 20 27 32 38 44 49 63 54 327 30469 16274 5024 4797 1969 941 632 166 4811 536 262 174 194 190 178 153 138 198 55.1 52.6 27.0 23.8 9.6 5.0 4.0 1.2 16.1 Profile fitted partials: Number 56 115 156 174 200 213 235 247 1396 20997 5768 3935 2943 1658 968 564 168 2634 356 182 184 196 199 187 162 143 184 40.2 23.3 18.1 12.4 7.1 4.6 3.1 1.1 9.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 20 27 32 38 44 49 63 54 327 30122 15797 4790 4748 2015 983 709 199 4755 466 308 189 210 193 177 154 138 202 53.9 43.0 22.7 19.9 9.5 5.1 4.4 1.4 14.5 Summation integration partials Number 56 115 156 174 200 213 235 247 1396 20827 5651 3807 2900 1716 1033 639 199 2634 356 182 184 196 199 187 162 143 184 39.9 22.8 17.5 12.3 7.4 4.9 3.5 1.3 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 358 400 2054 1212 1731 1908 2965 SIGMA(IMEAN) 168 165 201 168 175 191 215 NUMBER 161 86 79 64 115 118 90 %age recorded 60 70 80 90 100 FULL IMEAN 2276 3882 3090 6714 3499 4755 SIGMA(IMEAN) 182 218 200 317 213 244 NUMBER 95 100 106 120 262 327 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1391352 137 13 46 6 8 7 9 6 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.9 for PARTIALS 6.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.016 -0.042 3 0.009 0.008 0 0.000 0.000 0 0.000 0.000 37 0.006 -0.014 39 -0.002 -0.015 0 0.000 0.000 0 0.000 0.000 37 -0.004 0.006 23 0.006 0.011 0 0.000 0.000 0 0.000 0.000 2 -0.018 -0.019 3 0.013 0.026 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1720 Reflections written to MTZ file with batch number 20 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 0 4 0 0 0 0 0 18 Nhkls 0 0 7 0 2 0 0 0 0 0 9 Rfactor 0.000 0.000 0.334 0.000 0.036 0.000 0.000 0.000 0.000 0.000 0.080 SDratio 0.00 0.00 1.07 0.00 2.53 0.00 0.00 0.00 0.00 0.00 1.52 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 2 2 0 6 4 0 Nhkl 1 1 1 1 0 3 2 0 Rfactor 0.027 0.048 0.159 0.173 0.000 0.348 0.361 0.000 SDratio 2.15 2.85 0.18 0.21 0.00 1.33 1.15 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 21 Phi 20.00 to 21.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 0 -4 0 -758.9 -523.6 997 882 27765 1441 1.1 4.7 14.8 -25.9 999.4 Poor profile fit -2 -5 -4 14 -357.2 -1913.0 1127 921 3977 131 1.1 0.0 -0.8 -47.4 946.4 Background plane gradient too steep -2 -6 -4 24 -269.2 -2195.5 1154 929 15 82 1.0 0.0 1.3 -38.5 599.8 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 10.4 have been rejected as outliers in the determination of the detector error 1738 Spots measured on this image 305 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 231 922 187 155 130 64 30 11 8 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.5 1.3 1.3 0. 156. 162. 177. 188. 214. 280. 455. 771. 2429. 0. 156. 163. 177. 186. 210. 275. 474. 746. 2413. Maximum Intensity= 256623 Minimum Intensity= -353 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 28 26 44 44 52 36 64 305 52510 9271 8209 4066 1800 884 1009 188 4600 814 209 208 183 189 179 162 139 199 55.0 38.3 31.7 20.7 8.9 4.5 5.5 1.3 14.2 Profile fitted partials: Number 63 122 152 182 205 214 247 248 1433 27719 5641 5398 2855 1518 1148 460 124 3123 452 182 204 195 198 188 162 142 191 34.8 22.4 20.4 11.9 6.7 5.3 2.6 0.8 9.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 28 26 44 44 52 36 64 305 52403 8970 7938 3961 1840 900 1099 238 4560 757 211 223 196 190 180 163 139 200 55.7 35.8 26.9 17.6 8.7 4.4 5.7 1.7 13.2 Summation integration partials Number 63 122 152 182 205 214 247 248 1433 27632 5508 5204 2853 1586 1246 526 147 3127 452 182 204 195 198 188 162 142 191 34.7 22.0 19.7 12.0 7.0 5.8 3.0 1.0 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 367 375 1720 1320 2125 2777 1591 SIGMA(IMEAN) 166 167 182 181 195 263 170 NUMBER 198 82 77 70 137 118 93 %age recorded 60 70 80 90 100 FULL IMEAN 3231 4782 3408 6657 6279 4560 SIGMA(IMEAN) 224 272 204 359 373 294 NUMBER 112 105 101 114 226 305 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1351350 148 23 25 7 11 11 16 10 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.035 0.008 5 0.010 -0.021 0 0.000 0.000 0 0.000 0.000 34 0.008 -0.002 27 -0.008 0.002 0 0.000 0.000 0 0.000 0.000 31 -0.008 0.005 27 0.002 0.003 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 2 0.010 -0.001 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1729 Reflections written to MTZ file with batch number 21 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 2 0 0 0 0 0 0 8 Nhkls 0 0 3 1 0 0 0 0 0 0 4 Rfactor 0.000 0.000 0.113 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.065 SDratio 0.00 0.00 0.99 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.87 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 2 2 0 Nhkl 0 0 0 1 1 1 1 0 Rfactor 0.000 0.000 0.000 0.011 0.224 0.094 0.038 0.000 SDratio 0.00 0.00 0.00 0.28 1.39 0.98 0.21 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 22 Phi 21.00 to 22.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -5 -4 36 -357.5 -1912.7 1127 921 32351 470 1.1 0.0 1.3 -48.3 930.3 Background plane gradient too steep -2 -6 -4 -13 -269.6 -2195.1 1154 929 -128 83 1.0 0.0 1.8 -38.8 599.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.6 have been rejected as outliers in the determination of the detector error 1746 Spots measured on this image 307 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 230 896 225 151 117 76 32 7 11 BGRATIO 1.0 1.0 1.0 1.1 1.0 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.1 1.3 1.2 1.4 198. 155. 160. 177. 184. 216. 290. 454. 799. 1988. 198. 155. 160. 176. 183. 214. 285. 444. 749. 1993. Maximum Intensity= 344303 Minimum Intensity= -457 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 30 34 33 42 56 49 48 307 72836 11564 7621 3777 2101 848 545 110 6485 1016 246 201 180 195 172 151 134 219 62.5 37.6 30.9 18.7 10.1 4.8 3.5 0.9 15.1 Profile fitted partials: Number 63 120 164 175 196 220 246 255 1439 22191 5431 4268 2674 2089 1263 503 157 2828 373 180 192 193 202 186 160 142 185 40.0 21.8 17.0 11.0 8.6 5.9 2.8 1.1 9.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 30 34 33 42 56 49 48 307 72707 11251 7351 3618 2096 932 624 151 6435 1024 248 221 192 200 173 152 136 224 56.1 35.4 25.6 15.5 9.6 5.1 3.9 1.2 13.7 Summation integration partials Number 63 120 164 175 196 220 246 255 1439 22053 5316 4142 2633 2136 1353 571 190 2830 373 180 192 193 202 186 160 142 185 39.6 21.4 16.5 11.0 8.9 6.3 3.2 1.3 9.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 510 483 1430 1157 1985 2418 2747 SIGMA(IMEAN) 163 162 186 170 186 186 191 NUMBER 198 98 82 44 109 97 113 %age recorded 60 70 80 90 100 FULL IMEAN 3978 4359 4739 4432 4141 6435 SIGMA(IMEAN) 242 293 293 251 231 396 NUMBER 124 112 103 132 227 307 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1351392 132 22 20 4 9 8 18 6 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.9 for PARTIALS 5.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 -0.010 -0.030 4 -0.039 0.003 0 0.000 0.000 0 0.000 0.000 31 0.006 -0.006 36 0.001 -0.010 0 0.000 0.000 0 0.000 0.000 23 -0.017 0.004 31 -0.004 0.004 0 0.000 0.000 0 0.000 0.000 1 0.086 0.080 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 4 1738 Reflections written to MTZ file with batch number 22 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 0 0 0 0 0 0 0 14 Nhkls 0 0 7 0 0 0 0 0 0 0 7 Rfactor 0.000 0.000 0.090 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.090 SDratio 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 4 2 4 2 2 Nhkl 0 0 0 2 1 2 1 1 Rfactor 0.000 0.000 0.000 0.120 0.008 0.200 0.031 0.905 SDratio 0.00 0.00 0.00 0.39 0.05 0.97 0.37 0.24 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 23 Phi 22.00 to 23.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -1 4 0 839.8 248.0 924 10371307141 17312 1.4 0.0 -25.6 35.8 1134.4 Background plane gradient too steep -2 -5 -4 35 -357.6 -1912.1 1127 920 51693 725 1.1 0.0 -1.5 -47.0 958.9 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1763 Spots measured on this image 333 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 246 949 180 150 125 68 25 9 11 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.0 1.5 1.6 1.4 0. 155. 162. 174. 188. 218. 285. 445. 792. 3199. 0. 155. 163. 174. 186. 212. 274. 455. 841. 3205. Maximum Intensity=1307141 Minimum Intensity= -402 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 28 30 51 57 39 50 62 333 112910 9983 6096 4454 1750 929 583 159 8021 1584 242 182 192 189 179 156 136 245 45.4 35.2 29.4 22.4 8.9 4.9 3.5 1.2 14.1 Profile fitted partials: Number 63 109 164 165 208 222 239 260 1430 27471 5910 4086 2701 1845 956 569 150 2980 445 184 186 190 199 186 162 143 188 37.1 23.0 17.2 12.0 7.7 4.5 3.0 1.0 9.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 28 30 51 57 39 50 62 333 112638 9653 5856 4375 1761 997 618 197 7969 1561 228 203 207 188 178 160 136 246 45.6 34.0 24.3 19.1 8.7 5.2 3.6 1.4 13.1 Summation integration partials Number 63 109 164 165 208 222 239 260 1430 27297 5769 3970 2654 1900 1019 643 184 2979 445 184 186 190 199 186 162 143 188 36.7 22.5 16.7 11.8 8.0 4.9 3.4 1.3 9.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 309 308 819 1140 2085 2393 3612 SIGMA(IMEAN) 165 163 168 174 192 212 233 NUMBER 207 76 79 67 124 123 99 %age recorded 60 70 80 90 100 FULL IMEAN 6691 3233 3789 4137 5015 7969 SIGMA(IMEAN) 408 196 210 214 292 979 NUMBER 127 104 87 96 241 333 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1601341 166 20 13 2 16 18 19 7 0 0 0 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 2.2 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 6 0.015 -0.038 0 0.000 0.000 0 0.000 0.000 32 0.006 -0.005 40 -0.003 -0.012 0 0.000 0.000 0 0.000 0.000 24 0.007 0.005 30 0.006 0.018 0 0.000 0.000 0 0.000 0.000 1 -0.014 0.040 2 0.003 0.013 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1757 Reflections written to MTZ file with batch number 23 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 12 4 0 0 0 0 0 0 18 Nhkls 0 1 6 2 0 0 0 0 0 0 9 Rfactor 0.000-0.944 0.155 0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.072 SDratio 0.00 0.71 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.89 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 2 4 2 2 4 Nhkl 0 1 1 1 2 1 1 2 Rfactor 0.000 0.044 0.038 0.251 0.007 0.032 0.915 -1.465 SDratio 0.00 1.21 1.24 1.26 0.14 0.01 1.40 0.52 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 24 Phi 23.00 to 24.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -5 -4 -17 -357.8 -1912.6 1127 920 1406 113 1.0 0.0 -1.6 -44.9 950.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1752 Spots measured on this image 278 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 225 944 214 148 124 51 30 10 6 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.4 1.5 2.0 0. 156. 160. 175. 184. 211. 286. 437. 752. 1745. 0. 156. 161. 175. 183. 207. 279. 438. 770. 1949. Maximum Intensity= 182920 Minimum Intensity= -479 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 26 30 36 30 47 56 40 278 32348 12491 7122 3834 1861 1047 528 187 4457 597 266 193 178 183 172 152 137 196 49.4 39.2 30.4 19.9 9.3 5.8 3.3 1.3 14.7 Profile fitted partials: Number 59 116 151 185 213 237 240 273 1474 18824 5954 4615 2456 1880 915 442 150 2522 333 184 192 188 200 184 160 143 182 35.1 22.9 17.7 11.3 7.6 4.5 2.5 1.0 8.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 26 30 36 30 47 56 40 278 31875 12090 6788 3679 1870 1147 576 261 4379 490 256 215 186 187 171 152 137 194 52.6 36.7 24.8 17.7 8.8 6.2 3.6 1.9 13.9 Summation integration partials Number 59 116 151 185 213 237 240 273 1474 18668 5800 4466 2448 1895 991 519 182 2520 333 184 192 188 200 184 160 143 182 34.7 22.3 17.2 11.3 7.7 4.9 3.0 1.2 8.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 409 478 927 1135 1462 1441 6083 SIGMA(IMEAN) 165 164 168 173 179 170 402 NUMBER 196 86 77 75 122 115 90 %age recorded 60 70 80 90 100 FULL IMEAN 2655 3086 3745 2857 4659 4379 SIGMA(IMEAN) 192 202 257 190 243 236 NUMBER 138 121 95 124 235 278 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1371378 138 20 14 2 18 10 21 14 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.7 for PARTIALS 6.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.004 -0.020 4 -0.026 -0.022 0 0.000 0.000 0 0.000 0.000 24 0.000 -0.018 28 0.003 -0.014 0 0.000 0.000 0 0.000 0.000 26 -0.012 0.009 28 -0.003 0.004 0 0.000 0.000 0 0.000 0.000 1 -0.029 0.054 6 -0.007 0.004 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1749 Reflections written to MTZ file with batch number 24 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 2 0 0 0 0 0 14 Nhkls 0 0 5 1 1 0 0 0 0 0 7 Rfactor 0.000 0.000 0.060 0.034 0.014 0.000 0.000 0.000 0.000 0.000 0.035 SDratio 0.00 0.00 0.63 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.72 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 2 2 0 4 2 0 Nhkl 0 2 1 1 0 2 1 0 Rfactor 0.000 0.016 0.034 0.015 0.000 0.098 0.015 0.000 SDratio 0.00 0.60 1.00 0.30 0.00 0.95 0.03 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1829 Reflections generated: 284 Fully recorded 1545 Partials 40 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1227 156 53 THERE ARE 1960 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1815 Reflections generated: 290 Fully recorded 1525 Partials 27 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1241 149 43 THERE ARE 1953 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_025.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_025.osc Filename: ../images/original/mpr17_025.osc ************************************************ Processing Image 25 Phi 24.00 to 25.00 ************************************************ 1815 Reflections generated: 290 Fully recorded 1525 Partials 27 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1241 149 43 THERE ARE 1953 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 283 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9861 147.92 1.0335 14 -5 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0123 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9862 147.93 1.0333 13 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9861 147.92 1.0333 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.04 CCOM: 0.0125 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 257 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.003 0.000mm Background residual= 1.2 (peak scaled to 255) -1-1-1-0-0-0-0-1-1-0-1-0-1-0-1-0-1-0-0 -1-0-0-0-1-1-1-1-0-1-1-1-0-0-0*0-0-0-0 -0-1-1-0-1-1-1-0-1-0-1-0-0-0-1-1-0-0-1 -1-0-1-0-0-1*1-1-1-1-1-1-1-0-0-0-0-0-0 -1-0-1-0-1-1-1*1*1*1*1-1-1-1-0-0-1-0-0 -1-0-0-0-1*1*1 2 4 3 3 2*1-1-1-0-1-0-0 -1-0-0-0*1*1 3 4 8 8 8 5 3*1-1-1-0-0-1 -1-0-1-0*1 2 4 9 G G G A 5 2*1-1-1-0-1 -1-1-1-1*2 2 6 D O R Q F 6 2*1-1-1-0-1 -1-1-1-1*2 3 7 G T Z V H 7 2*1-0-0-0-1 -1-0-1-1*1 2 6 E R W R E 6 2-1-0-1-0-1 -1-0-1-1*1 2 5 A G K F 8 3 1*1-0-1-1-0 -1-0-1-0-1*1 3 5 7 9 6 4 2-1-1-0-1-0-0 -1-1-1-1*1*1*2 2 3 3 2 1*1-1-1-1-0-0-0 -0-0-0-1-1-1*1-1*1*1*1-1-1-1-1-0-1-0-0 -0-1-1-0-1-1-1*1*1-1*1-0-0-0-0-0-0-0-1 -1-1-1-0-0-1-1-1-1-1*1-1-0-0-1-0-1-0-0 -1-0-0-0-1-1-1-1-1-1-1-0-1-0-0-0-0-1-0 -0-0-0*0-0-0-0-1-0-1-1-0-0-1-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 4 spots found in bin 3 ONLY 3 spots found in bin 4 Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9862 147.94 1.0336 15 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.06 CCOM: 0.0174 MAX. No. of Active Reflections= 34 1746 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.515511 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.11 -0.11 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011983 90.00 90.00 60.00 Total number of reflections = 902 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00031203 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.017 0.014 -0.004 0.019169 0.011982 Shifts -0.001 -0.001 0.000001 0.000000 New 0.017 0.013 -0.005 0.019169 0.011981 S.D. 0.004 0.006 0.000003 0.000002 Mosaic spread Old 0.530 Shifts -0.001 New 0.529 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.086 -0.102 -0.007 Mosaic spread New 0.529 S.D. 0.006 Reciprocal cell parameters 0.019169 0.019169 0.011981 90.000 90.000 60.000 Real cell parameters 92.873 92.873 128.682 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009786 -0.513055 0.263947 0.816765 0.010247 -0.005605 0.006525 0.534555 -0.646246 0.544626 0.012874 0.018324 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.52 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_026.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_026.osc Filename: ../images/original/mpr17_026.osc ************************************************ Processing Image 26 Phi 25.00 to 26.00 ************************************************ 1836 Reflections generated: 287 Fully recorded 1549 Partials 31 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1248 158 46 THERE ARE 1954 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 283 Fulls and partials to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0338 14 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0018 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0033 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0037 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9858 147.87 1.0337 11 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: 0.0040 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.019 -0.007mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0 -1-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-1-0-1*1 2 2 2 2 2*1-1-0-0-0-0-0 -0-0-1-1*1*1 1 3 5 7 5 5 2*1-0-0-0-0-0 -0-0-0-0-1 1 3 7 C G D A 4 2*1-0-0-0-0 -0-0-0-0*1 2 4 B K Q N H 6 2*1-0-0-0-0 -0-0-0-0-1 2 5 C P Z W J 7 2*1-0-0-0-0 -0-0-0-0*1 2 4 B O X V H 6 1-1-0-0-0-0 -0-0-0-0-1 1 3 7 G K J 9 4 1*1-0-0-0-0 -0-0-0-0-0*1 2 3 7 7 7 3 2-1-0-0-0-0-0 -0-0-0-0-0-1*1 1 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1-1-0-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-1*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 5 ONLY 3 spots found in bin 6 Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9857 147.85 1.0342 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0040 MAX. No. of Active Reflections= 35 1759 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523643 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 -0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011981 90.00 90.00 60.00 Total number of reflections = 880 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00037820 Rms Resid = 0.038 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.003 -0.002 0.019166 0.011983 Shifts 0.000 0.000 0.000000 0.000000 New -0.004 0.003 -0.003 0.019166 0.011983 S.D. 0.004 0.006 0.000003 0.000002 Mosaic spread Old 0.541 Shifts -0.001 New 0.541 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.088 -0.098 -0.009 Mosaic spread New 0.541 S.D. 0.007 Reciprocal cell parameters 0.019166 0.019166 0.011983 90.000 90.000 60.000 Real cell parameters 92.888 92.888 128.670 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009787 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006526 0.534555 -0.646246 0.544626 0.012872 0.018321 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_027.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_027.osc Filename: ../images/original/mpr17_027.osc ************************************************ Processing Image 27 Phi 26.00 to 27.00 ************************************************ 1877 Reflections generated: 301 Fully recorded 1576 Partials 31 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1258 163 46 THERE ARE 2003 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 289 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9857 147.85 1.0339 7 -5 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0054 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9856 147.84 1.0338 8 -6 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0055 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.02 0.9856 147.85 1.0338 9 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.04 CCOM: 0.0049 20 Fulls to be measured 20 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 -0.005mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0*1-1-1-0-0-0-0-0-0-0-0 -0-0-0-1-1-0*1*1*1*1*1*1-0-1-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 1*1-1-1-0-0-0-0 -0-0-0-0-0*1 2 4 6 7 5 4 2*1*1-0-0-0-0 -0-0-0-1*1 1 4 8 E F D 8 3 1-1-0-0-0-0 -0-0-0*1*1 2 6 D N Q N D 5 1*1-1-0-0-0 -0-0-0-1*1 2 7 G T Z U G 5 2*1-1-0-0-0 -0-0-0-0*1 2 5 E S Z T E 5 1*1-0-1-0-0 -0-0-0-0*1 1 3 9 H M G 7 2 1-1-1-0-0-0 -0-1-0-0*1*1 2 4 6 8 5 2 1-1-1-0-0-0-0 -0-0-0-0-1*1*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-1-0-0-0-1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-1-1-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0*0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-1-0-0-0-0 Refinement using reflections over entire image ONLY 3 spots found in bin 5 ONLY 4 spots found in bin 6 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9859 147.88 1.0337 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.05 CCOM: -0.0005 MAX. No. of Active Reflections= 37 1792 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.528074 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 -0.01 Reciprocal cell dimensions: 0.019166 0.019166 0.011983 90.00 90.00 60.00 Total number of reflections = 894 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 39 Sum of (RO-RC)/D*)**2 = 0.00041975 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.000 -0.003 -0.001 0.019165 0.011980 Shifts 0.002 -0.001 0.000002 0.000000 New 0.000 -0.001 -0.001 0.019167 0.011981 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.556 Shifts 0.000 New 0.555 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.089 -0.099 -0.010 Mosaic spread New 0.555 S.D. 0.007 Reciprocal cell parameters 0.019167 0.019167 0.011981 90.000 90.000 60.000 Real cell parameters 92.886 92.886 128.692 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009785 -0.513055 0.263947 0.816765 0.010246 -0.005604 0.006525 0.534555 -0.646246 0.544626 0.012872 0.018321 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_028.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_028.osc Filename: ../images/original/mpr17_028.osc ************************************************ Processing Image 28 Phi 27.00 to 28.00 ************************************************ 1836 Reflections generated: 261 Fully recorded 1575 Partials 29 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1248 166 51 THERE ARE 1974 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 289 Fulls and partials to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9857 147.86 1.0341 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: -0.0016 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9857 147.86 1.0341 11 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0004 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9857 147.85 1.0342 12 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0012 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9857 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0012 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9856 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0011 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9856 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0011 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9856 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0011 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9856 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0011 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9856 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0011 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9856 147.85 1.0342 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0011 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.011 0.003mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-0-0-0*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-1-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 3 1*1*1-0-0-0-0-0 -0-0-0-0*1*1 3 5 9 7 8 4 2*1-1-0-0-0-0 -0-0-0-0*1 2 5 A I G G 8 4 1-0-0-0-0-0 -0-0-0-0*1 2 7 F Q R P D 5 2*1-0-0-0-0 -0-0-0-0*1 2 6 H V Z U F 5 2*1-0-0-0-0 -0-0-0-0*1 2 5 F R Y Q E 4 1*1-0-0-0-0 -0-0-0-1*1 1 3 A F M E 9 3 1-1*1-0-0-0 -0-1-0-0-0*1 2 5 6 9 6 4 1-1-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 1*1-0-0-0-1-0-0 -0-0-0-0-0-0-1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1-0*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 2 ONLY 4 spots found in bin 3 ONLY 3 spots found in bin 5 Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.89 1.0339 16 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0059 MAX. No. of Active Reflections= 38 1750 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.533592 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 -0.01 Reciprocal cell dimensions: 0.019167 0.019167 0.011981 90.00 90.00 60.00 Total number of reflections = 874 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 27 Sum of (RO-RC)/D*)**2 = 0.00050379 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.006 -0.002 0.008 0.019162 0.011983 Shifts 0.000 0.000 0.000000 0.000000 New 0.006 -0.002 0.008 0.019162 0.011983 S.D. 0.005 0.007 0.000004 0.000002 Mosaic spread Old 0.560 Shifts 0.000 New 0.560 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.085 -0.104 -0.002 Mosaic spread New 0.560 S.D. 0.008 Reciprocal cell parameters 0.019162 0.019162 0.011983 90.000 90.000 60.000 Real cell parameters 92.910 92.910 128.667 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009787 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006526 0.534555 -0.646246 0.544626 0.012869 0.018317 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_029.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_029.osc Filename: ../images/original/mpr17_029.osc ************************************************ Processing Image 29 Phi 28.00 to 29.00 ************************************************ 1915 Reflections generated: 298 Fully recorded 1617 Partials 39 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1291 160 51 THERE ARE 2058 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 284 Fulls and partials to be measured Final rms residual: 0.024mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9864 147.96 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0084 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.97 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0098 20 Fulls to be measured 20 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.013 0.005mm Background residual= 1.3 (peak scaled to 255) -1-1-0-0-0-1-1-0-1-0-0-1-0-0-0-0-0-1-0 -1-1-1-0-1-1-1-1-1-1-1-0-0-1-0-0-1-1-1 -1-0-1-1-0-1-1-1-1-1-1-0-0-0-1-0-1-1-1 -1-1-1-1-0-0*1-1-1-1-0-1-1-0-0-0-1-1-0 -0-1-1-1-0-1-1*1*1*2*2*1*1-1-1-1-1-1-0 -1-1-0-1-1*2*2 3 3 4 3 3*2*1-1-1-1-0-0 -0-1-1-0-1*1 3 6 7 9 6 5 3*2*1-0-1-1-1 -0-1-1-1*1 2 5 B F I E 9 4 2-1-1-1-1-1 -1-1-1-1*1 3 7 F N T O E 5 2*1-1-1-1-1 -1-1-1-1*1 3 8 I U Z T F 6 2-1-1-1-1-1 -1-1-1-1*1 2 7 G T W R C 5 2-1-1-0-1-1 -1-1-1-1-1 2 5 A I J F 7 3 1-1-0-1-1-1 -1-1-1*1-1*1 3 5 8 7 6 3 2*1-1-0-1-0-0 -1-0-0-1-1-1*1 2 3 3 2 1-1-1-1-1-0-1-0 -1-1-0-0-1-1*1*1*1*1-1-1-1-0-0-0-0-1-0 -1-1-0-0-1-1-1-1*1-1-1-1-0-1-1-1-0-1-1 -1-0-0-0-0-1-1-1-1-1-1-1-0-0-1-0-1-0-1 -1-0-0-0-1-0-1-1-1-1-1-1-1-0-0*0-0-0-1 -1-0-0-1-0-1-1-0-0-0-1-0-0-1-1-0-1-1-0 Refinement using reflections over entire image ONLY 3 spots found in bin 2 ONLY 2 spots found in bin 6 Final rms residual: 0.032mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0333 17 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0100 MAX. No. of Active Reflections= 40 1823 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.539028 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011983 90.00 90.00 60.00 Total number of reflections = 904 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 30 Sum of (RO-RC)/D*)**2 = 0.00052039 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.010 0.002 0.010 0.019158 0.011983 Shifts 0.000 0.000 0.000000 0.000000 New -0.010 0.002 0.010 0.019158 0.011983 S.D. 0.005 0.006 0.000004 0.000002 Mosaic spread Old 0.555 Shifts 0.000 New 0.555 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.093 -0.098 0.008 Mosaic spread New 0.555 S.D. 0.007 Reciprocal cell parameters 0.019158 0.019158 0.011983 90.000 90.000 60.000 Real cell parameters 92.930 92.930 128.665 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009829 -0.000535 0.009787 -0.513055 0.263947 0.816765 0.010241 -0.005601 0.006526 0.534555 -0.646247 0.544626 0.012866 0.018313 0.002282 0.671584 0.716029 0.190466 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_030.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_030.osc Filename: ../images/original/mpr17_030.osc ************************************************ Processing Image 30 Phi 29.00 to 30.00 ************************************************ 1822 Reflections generated: 262 Fully recorded 1560 Partials 40 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1239 154 48 THERE ARE 1957 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 288 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 147.99 1.0333 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0023 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9866 147.99 1.0332 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0016 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.009 0.004mm Background residual= 1.6 (peak scaled to 255) -0-0-0-0-1-0-1-1-1-0-1-0-0-0-1-0-1-1-0 -0-0-1-0-1-0-1-1-1-0-1-0-1-0-0-1-1-0-0 -0-0-1-0-1-0-1-1-1-1*1-1-0-1-0-1-1-0-0 -0-1-0-1-1-1*1*1*1-1-1-1-0-0-0-1-1-0-0 -1-1-0-1-0-1*2-1*2*2*2*1-1-1-1-1-1-0-1 -0-0-0-1-1-1*1 2 3 3 3 2*2-1-1-1-1-1-1 -0-0-0-1-1*1 2 4 7 8 8 5 3*1-1-1-1-0-0 -0-0-0*1-1 2 4 9 E H F B 5 2-1-1-1-0-0 -1-0-1-1-1 2 5 C M S P G 6 2*1-1-1-1-0 -0-0-1-0*1 2 5 E Q Z W I 7 2*1-1-1-1-0 -1-0-1-0*1 2 4 C N W S F 5 2-1-1-0-1-1 -1-1-1-1-1 2 3 8 F J G 9 3 1-1-1-0-0-1 -0-1-1-1-1*1 2 4 6 9 6 4 2*1-1-0-1-1-0 -0-1-0-1-1-1*1 2 2 3 2 2-1-1-0-0-0-1-0 -0-0-0-0-0-1-1-1*1*1-1-1-1-1-0-1-1-0-0 -0-0-1-0-0-1-1-1-0-1-1-0-0-0-0-1-1-0-0 -0-0-0-0-0-1-1-1-0-1-1-0-0-0-0-1-0-1-0 -1-1-0-0-0-0-1-0-0-1-0-0-0-1-1-1-0-1-0 -0-1-0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-1-0 Refinement using reflections over entire image ONLY 2 spots found in bin 6 Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9865 147.98 1.0335 16 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0014 MAX. No. of Active Reflections= 37 1725 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.543381 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 0.01 Reciprocal cell dimensions: 0.019158 0.019158 0.011983 90.00 90.00 60.00 Total number of reflections = 895 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00042315 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 -0.001 0.006 0.019155 0.011984 Shifts 0.000 0.001 -0.000001 0.000000 New -0.001 -0.001 0.007 0.019154 0.011984 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.549 Shifts -0.002 New 0.548 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.095 -0.098 0.015 Mosaic spread New 0.548 S.D. 0.007 Reciprocal cell parameters 0.019154 0.019154 0.011984 90.000 90.000 60.000 Real cell parameters 92.947 92.947 128.653 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009788 -0.513055 0.263947 0.816765 0.010239 -0.005600 0.006527 0.534555 -0.646246 0.544626 0.012864 0.018309 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_031.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_031.osc Filename: ../images/original/mpr17_031.osc ************************************************ Processing Image 31 Phi 30.00 to 31.00 ************************************************ 1907 Reflections generated: 301 Fully recorded 1606 Partials 38 Overlapped reflections 58 Too wide in phi Number of partials extending over 2 to 4 images 1270 172 46 THERE ARE 2037 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 292 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.96 1.0333 12 1 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0044 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9864 147.96 1.0332 11 4 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0070 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9863 147.95 1.0332 10 5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.04 CCOM: -0.0074 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 -0.002mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1-1-0-0-0-0-0-0-0 -0-1*1-1-0*1*1 2 2 2 2 1-1-1-0-0-0-0-0 -0-0-0-1-1*1 2 4 5 7 5 4 1*1-0-0-0-0-0 -0-0-0-0*1 1 3 8 C G B 9 3 1*1-0-0-0-0 -0-0-1-0*1 2 5 C K R K D 5 1*1-0-0-0-0 -0-0-0-0*1 2 5 E Q Z S F 5 1*1-0-0-0-0 -0-0-0-1*1 2 4 C P V R D 4 1*1-1-0-0-0 -0-0-0-1*1 1 3 8 G H G 6 3 1-0-0-0-1-0 -0-0-0-0-1*1 2 3 6 6 5 2 1-0-0-0-0-0-0 -0-0-0-0-0-0*1 2 2 2 2 1-0-0-0-0-0-0-0 -0-0-0-1-1-0*1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.09 0.9866 147.99 1.0331 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.05 CCOM: 0.0081 MAX. No. of Active Reflections= 37 1811 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.546540 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 0.01 Reciprocal cell dimensions: 0.019154 0.019154 0.011984 90.00 90.00 60.00 Total number of reflections = 874 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00038110 Rms Resid = 0.039 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.008 0.005 0.001 0.019154 0.011983 Shifts 0.000 0.000 0.000000 0.000000 New 0.008 0.005 0.001 0.019154 0.011983 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.552 Shifts 0.000 New 0.552 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.085 -0.098 0.016 Mosaic spread New 0.552 S.D. 0.007 Reciprocal cell parameters 0.019154 0.019154 0.011983 90.000 90.000 60.000 Real cell parameters 92.946 92.946 128.664 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009787 -0.513055 0.263947 0.816765 0.010239 -0.005601 0.006526 0.534555 -0.646246 0.544626 0.012864 0.018310 0.002282 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_032.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_032.osc Filename: ../images/original/mpr17_032.osc ************************************************ Processing Image 32 Phi 31.00 to 32.00 ************************************************ 1856 Reflections generated: 239 Fully recorded 1617 Partials 32 Overlapped reflections 56 Too wide in phi Number of partials extending over 2 to 4 images 1281 173 51 THERE ARE 1990 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 259 Fulls and partials to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9868 148.02 1.0330 14 -10 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0148 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0149 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.08 0.9869 148.04 1.0328 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.02 CCOM: -0.0150 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.016 -0.007mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0 *0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-1*1*1-1*1*1*1-1-1-0-0-0-0-0-0 -1-0-0-0-1-1*1 1 2 2 2 1*1-1-0-0-0-0-0 -0-0-0-1*1*1 2 4 7 6 6 4 2*1-1-0-0-0-0 -0-0-1-1*1 2 4 8 F E D 8 4 2-1-1-0-0-0 -0-0-0-1*1 3 7 E O Q M C 5 2*1-0-0-0-0 -0-0-0*1*1 3 7 H U Z R E 5 2-1-0-0-1-0 -0-0-1-1*1 2 6 G S X O D 4 2-1-0-1-0-0 -0-0-1-1*1 2 5 B G K E 7 3 1-1-1-0-0-0 -0-0-0-0*1*1 3 5 7 8 5 3 2-1-0-0-0-0-0 -0-0-0-0*1*1*1 2 2 2 2 1-1-0-1-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1-1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-1-0 -0-0-0-0-0-0-1-0-0-0-0-0*1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 6 Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0334 17 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0177 MAX. No. of Active Reflections= 38 1768 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.549878 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.10 0.02 Reciprocal cell dimensions: 0.019154 0.019154 0.011983 90.00 90.00 60.00 Total number of reflections = 871 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00037813 Rms Resid = 0.039 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.018 0.002 -0.016 0.019160 0.011979 Shifts -0.001 0.000 0.000000 0.000001 New -0.018 0.002 -0.016 0.019160 0.011980 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.559 Shifts -0.002 New 0.557 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.100 -0.087 0.000 Mosaic spread New 0.557 S.D. 0.007 Reciprocal cell parameters 0.019160 0.019160 0.011980 90.000 90.000 60.000 Real cell parameters 92.916 92.916 128.700 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009830 -0.000535 0.009785 -0.513055 0.263947 0.816765 0.010242 -0.005602 0.006525 0.534555 -0.646246 0.544626 0.012868 0.018315 0.002282 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_033.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_033.osc Filename: ../images/original/mpr17_033.osc ************************************************ Processing Image 33 Phi 32.00 to 33.00 ************************************************ 1903 Reflections generated: 274 Fully recorded 1629 Partials 38 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1275 192 45 THERE ARE 2029 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9864 147.96 1.0333 20 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0017 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0332 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0016 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.010 0.023mm Background residual= 1.4 (peak scaled to 255) -0-1-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-1-0 -1-1-0-0-0-0-0-0-1-1-1-0-0-0-1-1-0-0-0 -0-0-1-0-0-0-0-1-1-1-1-0-0-1-0-0-0-0-0 -0-0-0-0-1-0-1*1-1*1-1-1-1-1-0-0-1-1-1 -0-0-0-1-1-1*1*1*1*2*1*1*1-1-0-1-0-0-0 -0-0-0-1-1-1*1 2 3 5 3 3*1-1-1-0-0-1-0 -0-1-0-1-1*1 2 5 7 B 8 7 3*1-1-1-1-0-0 -1-1-0-1-1 2 3 9 F K G D 5 2-1-1-0-1-0 -1-1-0-1-1 2 5 C N U Q I 6 2-1-0-1-0-0 -1-1-1-1*1 2 5 D Q Z W J 7 2-1-0-0-1-0 -0-1-0-1*1 2 5 B N S R D 5 2-1-1-1-1-1 -1-1-1-1-1 2 3 7 E F E 6 2 1-1-0-0-0-1 -1-1-1-0-1*1 2 4 6 7 5 2 1-1-0-0-1-0-0 -0-1-0-0-0-1*1 2 2 2 2 1-1-1-0-0-0-1-0 -0-1-1-0-1-1-1-0*1-1-1-0-0-1-0-1-0-0-1 -0-0-0-0-0-1-1-1-1-1-0-1-1-0-0-1-0-1-0 -0-1-0-0-0-1-1-1-1-1-0-1-1-1-0-1-0-0-0 -1-1-0-1-0-1-0-0-0-1-1-1-1-0-0-0-0-0-0 -0-1-0-0-1-0-0-0-0-0-0-1-0-0-1-1-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 2 ONLY 2 spots found in bin 3 Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0338 15 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0048 MAX. No. of Active Reflections= 38 1812 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.553401 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.09 0.00 Reciprocal cell dimensions: 0.019160 0.019160 0.011980 90.00 90.00 60.00 Total number of reflections = 891 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00043111 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 0.001 0.002 0.019162 0.011982 Shifts 0.000 0.000 0.000000 0.000000 New 0.005 0.001 0.002 0.019162 0.011982 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.556 Shifts -0.001 New 0.556 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.095 -0.089 0.003 Mosaic spread New 0.556 S.D. 0.007 Reciprocal cell parameters 0.019162 0.019162 0.011982 90.000 90.000 60.000 Real cell parameters 92.907 92.907 128.672 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009787 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006526 0.534555 -0.646246 0.544626 0.012869 0.018317 0.002282 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_034.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_034.osc Filename: ../images/original/mpr17_034.osc ************************************************ Processing Image 34 Phi 33.00 to 34.00 ************************************************ 1933 Reflections generated: 278 Fully recorded 1655 Partials 46 Overlapped reflections 56 Too wide in phi Number of partials extending over 2 to 4 images 1296 189 39 THERE ARE 2059 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.023mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0336 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0007 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: 0.0003 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.014 0.008mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-1-0-0-0 -0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-1-0-0*1-1-1-0-0-0-0-0-0-1-0-0-0 -0-0-0-1-0-0-0*1-1*1-0-1-1-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1*1-1-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 2*1-1-0-0-0-0-0 -0-0-1-1-1*1 2 5 7 7 6 4 2*1-0-0-1-0-0 -1-0-0-1*1 2 5 A F G E 8 3 1*1-0-0-0-0 -0-0-0-1*1 2 6 F O R N C 4 1-1-0-1-0-0 -0-0-1-1*1 2 6 G U Z S E 4 1-1-1-0-0-1 -0-0-0-0*1 2 5 E T W Q B 3 1-0-0-0-0-0 -0-0-0-1*1 1 3 8 G J E 6 2 1-0-0-0-0-0 -0-0-0-1-1-1 2 3 5 6 5 2 1-1-0-0-0-0-0 -0-0-0-1-1-1*1 2 2 2 2 1-1-0-0-0-0-0-1 -0-0-0-0-0-0-1*1*1*1*1-1-1-0-1-0-0-0-0 -0-0-0-0-0-0-0*1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-1-0-0-0 -0-0-0-0-1-0-0-0-0-1-1-0-0-0-1-0-0-1-0 Refinement using reflections over entire image Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9865 147.97 1.0335 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0012 MAX. No. of Active Reflections= 39 1831 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.556432 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.09 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011982 90.00 90.00 60.00 Total number of reflections = 928 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 34 Sum of (RO-RC)/D*)**2 = 0.00050273 Rms Resid = 0.043 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.000 0.007 0.019158 0.011984 Shifts 0.000 0.000 0.000000 0.000000 New -0.001 0.000 0.007 0.019158 0.011984 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.558 Shifts 0.000 New 0.558 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.096 -0.089 0.010 Mosaic spread New 0.558 S.D. 0.007 Reciprocal cell parameters 0.019158 0.019158 0.011984 90.000 90.000 60.000 Real cell parameters 92.929 92.929 128.660 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009829 -0.000535 0.009788 -0.513055 0.263947 0.816765 0.010241 -0.005602 0.006527 0.534555 -0.646246 0.544626 0.012866 0.018313 0.002282 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_035.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_035.osc Filename: ../images/original/mpr17_035.osc ************************************************ Processing Image 35 Phi 34.00 to 35.00 ************************************************ 1866 Reflections generated: 251 Fully recorded 1615 Partials 42 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1256 189 44 THERE ARE 1993 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 280 Fulls and partials to be measured 1 reflections rejected because more than a fraction 0.50 of the background pixels were rejected Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9868 148.01 1.0332 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0002 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0007 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9869 148.03 1.0331 18 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0004 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.013 0.010mm Background residual= 1.1 (peak scaled to 255) -0-0-1-0-1-0-0-0-0-1-0-0-0-0-0-1-0-0-0 -0-0-0-0-0-1-0-1-1-0-1-0-0-1-1-0-0-0-0 -0-0-0-1-0-0-1-1-1-1-0-0-1*1-0-0-0-0-0 -0-1-0-0-0-0-1*1-0-1-0-1-0-1-0-1-0-0-0 -1-0-0-0-0-1*1*1-1*1*1*1-1-0-0-1*0-1-0 -0-1-0-1-0*1*1 2 2 4 2 2*1-1-1-1-0-0-0 -0-1-0-0-0*1 2 5 6 8 6 5 2*1-1-1-0-1-0 -0-1-1-1-1 2 4 A D I D 9 4 2-1-1-0-0-0 -0-1-1-1*1 3 6 E L T M D 5 2*1*1-0-0-0 -0-1-0*1*1 2 6 G Q Z R D 5 2*1-1-0-1-0 -0-1-1*1*1 3 6 E P S N B 4 1-1-0-0-1-0 -0-0-0-1*1 2 4 8 F E D 6 3 1-0-1-0-0-0 -0-1-0-1-1*2 2 4 6 6 5 3 2*1-1-1-0-0-0 -1-0-1-1-1-1*1 2 3 2 2 1*1-1-1-1-0-0-0 -0-0-0*1-0-1-1*1*1*1*1*1-0-1-0-1-0-1-0 -0-0-0-1-0-1-1-1-1-1-0-1*0-1-1-0-0-1-0 -0-0-0-1-1-0-1-1-1-0-0-1-0-0-0-1-0-1-0 -0-0-0-0-1-1-0-1-1-1-0-0-0-0-1-1-0-0-0 -0-0-0-0-0-1-0-0-0-0-0-1-0-1-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.032mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.05 1.0330 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.04 CCOM: -0.0020 MAX. No. of Active Reflections= 39 1770 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.559409 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.09 0.01 Reciprocal cell dimensions: 0.019158 0.019158 0.011984 90.00 90.00 60.00 Total number of reflections = 924 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 28 Sum of (RO-RC)/D*)**2 = 0.00053849 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.007 -0.005 0.019162 0.011984 Shifts 0.000 0.000 0.000000 0.000000 New -0.002 0.007 -0.005 0.019162 0.011984 S.D. 0.004 0.006 0.000005 0.000002 Mosaic spread Old 0.563 Shifts 0.000 New 0.563 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.094 -0.082 0.005 Mosaic spread New 0.563 S.D. 0.007 Reciprocal cell parameters 0.019162 0.019162 0.011984 90.000 90.000 60.000 Real cell parameters 92.908 92.908 128.653 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009788 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006527 0.534555 -0.646246 0.544626 0.012869 0.018317 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_036.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_036.osc Filename: ../images/original/mpr17_036.osc ************************************************ Processing Image 36 Phi 35.00 to 36.00 ************************************************ 1888 Reflections generated: 274 Fully recorded 1614 Partials 44 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1276 171 48 THERE ARE 2007 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 274 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9862 147.93 1.0334 13 -2 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0018 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9863 147.95 1.0332 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0032 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0037 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9864 147.96 1.0331 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0036 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.005 -0.012mm Background residual= 0.4 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0*0*0*0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*0*1 1 2 2 2 1*1*0-0-0-0-0-0 -0-0-0-0*0*1 1 3 4 6 4 4 2*1-0-0-0-0-0 -0-0-0*0*0 1 2 7 B E B 8 3 1*0-0-0-0-0 -0-0-0*0*1 2 4 C J P K C 4 1*0-0-0-0-0 -0-0-0*0*1 2 5 E P Z R E 5 1*0-0-0-0-0 -0-0-0-0*1 2 5 E Q W Q C 4 1-0-0-0-0-0 -0-0-0-0*1 1 3 9 H I G 7 2 1-0-0-0-0-0 -0-0-0-0*1*1 2 4 7 6 5 2 1*0-0*0-0-0-0 -0-0-0-0*0*0*1 1 2 2 1 1*0-0-0-0-0-0-0 -0-0-0-0-0-0*0*1*1*1*1-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0*0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.97 1.0333 15 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0046 MAX. No. of Active Reflections= 38 1796 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.562622 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.08 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011984 90.00 90.00 60.00 Total number of reflections = 912 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 32 Sum of (RO-RC)/D*)**2 = 0.00052361 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 -0.012 0.000 0.019165 0.011983 Shifts 0.000 0.000 0.000001 0.000000 New 0.005 -0.012 0.000 0.019165 0.011984 S.D. 0.005 0.006 0.000005 0.000002 Mosaic spread Old 0.560 Shifts -0.001 New 0.559 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.097 -0.094 0.004 Mosaic spread New 0.559 S.D. 0.007 Reciprocal cell parameters 0.019165 0.019165 0.011984 90.000 90.000 60.000 Real cell parameters 92.892 92.892 128.659 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009788 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006527 0.534555 -0.646246 0.544626 0.012871 0.018320 0.002282 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1890 Reflections generated: 240 Fully recorded 1650 Partials 37 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1308 178 53 THERE ARE 2032 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 25 Phi 24.00 to 25.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 3.2 -0.005 -0.003 580 1.75 1.86 1340.4 9.8 0 0 899 0.981 2 6 63 63 136 21 19 2.1 0.014 -0.005 1127 0.81 0.13 1447.4 8.2 0 1 744 0.986 3 6 63 136 193 21 21 3.7 0.011 -0.011 620 1.71 -1.76 1370.2 9.8 112 0 969 0.976 4 63 136 6 63 19 21 1.5 -0.003 0.003 2205 -0.08 0.81 1417.8 8.1 0 02279 0.989 5 63 136 63 136 19 19 0.7 0.004 -0.003 2012 -0.33 0.22 1393.2 5.1 0 45 367 1.000 6 63 136 136 193 19 21 1.4 0.001 -0.010 2456 -0.09 -0.66 1478.2 5.3 26 02114 0.996 7 136 193 6 63 21 21 3.3 0.007 -0.002 469 -1.78 1.63 1286.1 11.2 0 01000 0.976 8 136 193 63 136 21 19 1.9 0.003 -0.007 1009 -0.53 0.16 1428.9 6.0 0 0 699 0.988 9 136 193 136 193 21 21 3.3 -0.005 -0.004 710 -2.10 -1.92 1399.0 10.6 100 0 823 0.982 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 580 RMSBG 3.2 Profile factor 0.44 -]-0-0-0-]-0-1-1-0-1-0-1-]-0-0-0-0-]-0-0-] -]-]-0-0-]-0-0-0-1-1-0-0-0-0-0-0-0-0-0-]-] -]-0-]-0-0-1-0-0-1-1-1-1-1-0-0-0-0-0-0-]-] -0-0-]-0-0-0-0-1-1-1-1-1-1-1-0-1-0-0-]-0-] -0-0-0-0-0-1-1 1 1 2 2 2 1 2-1-1-0-0-0-]-0 -0-0-0-0-1-1 2 2 3 4 4 3 3 2 1-1-0-0-0-0-] -0-]-0-0-0 1 2 3 4 6 7 7 5 4 3 1-1-0-]-0-] -0-0-0-0 0 2 3 5 8 B D D B 7 4 2 1-0-0-]-0 -0-0-0-0 1 2 4 8 D J M K G B 6 3 1-0-0-]-] -0-0-0-0 1 3 5 A J R U T M D 6 3 1-1-0-0-] -0-0-0-1 1 3 6 C M V Z X N D 5 2 1-1-0-0-] -0-0-0-1 1 3 6 C L U Y V K A 4 2 1-0-0-0-0 -0-0-0-1 1 3 6 A H O Q M D 7 2 2 1-0-0-0-0 -0-0-0-0 1 2 4 8 B G F C 7 4 2 1 1-0-0-]-1 -0-]-0-0-1 1 3 5 6 8 7 6 4 3 1 1-0-0-0-0-0 -]-0-]-0-1-1 1 3 3 4 3 3 2 2 1-1-1-0-0-0-0 -0-0-]-1-0-1-1 1 1 2 1 1 1 1-1-1-0-0-1-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-0-1-0-0-0-0-0-] -]-]-0-0-0-]-0-0-0-0-0-0-0-1-0-0-0-0-0-]-0 -]-]-]-0-0-0-]-0-0-1-1-0-0-]-0-0-1-]-]-0-0 -]-]-]-]-]-0-0-0-0-0-1-0-0-0-]-0-1-0-0-0-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1127 RMSBG 2.1 Profile factor 0.48 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0 1 2 3 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 2 3 6 9 B A 8 6 3 1-1-0-0-0-0 -0-0-0-0-0 1 3 6 B G K I F A 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 G O T S L D 6 2-1-1-0-0-0 -0-0-0-0-1 2 4 9 I S Z X O D 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 H Q W T K B 5 2-1-0-0-0-0 -0-0-0-0-1 1 3 7 D K M J C 6 3 1-1-0-0-0-0 -0-0-0-0-1 1 3 5 9 C C A 6 3 2 1-1-0-0-0-0 -0-0-0-0-1-1 2 3 5 6 5 4 3 2 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-1-1-0-0-0-0-0-0-0-]-] -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-0-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 620 RMSBG 3.7 Profile factor 0.45 *]*0*]*0*]*0*]*]*0*0*1-0-0-1-0-0-0-0-0-0-] *]*0*]*]*]*]*0*]*0*0-0-1-]-0-0-0-0-]-0-0-] *]*0*]*]*]*]*0*0*0*0-0-0-0-0-0-1-]-]-]-]-] *]*0*]*]*0*]*]*0*]*0-1-1-1-1-1-1-0-0-]-0-] *]*]*]*0*0*0*0*0*0 1 1 1 1 1-0-1-0-0-0-]-] -]*0*]*]*0*0*1 1 2 2 3 2 2 2 1-1-0-0-]-0-0 -0-0-]-]-] 0 1 3 4 6 6 6 5 4 3 2-0-1-]-0-0 -0-1-]-0 0 1 3 5 8 C C B 9 7 4 2 1-0-]-0-] -0-1-0-0 1 2 4 8 D J L K F A 5 2 1-0-0-]-0 -]-0-0-0 1 3 5 A H Q U T M D 6 3 1-1-0-0-] -]-0-0-1 1 3 6 B K U Z X P F 7 3 1-2-0-0-0 -0-0-0-1 2 3 6 B I R W U M E 7 3 1-1-0-0-] -]-1-0-1 1 2 4 8 D L N L G A 5 3 1-1-0-]-0 -0-0-0-0 1 2 4 6 A D E D A 6 4 2 1-1-0-0-] -0-0-0-1-1 2 3 4 6 8 8 7 5 3 2 1-0-0-0-0-] -0-0-0-1-1-1 2 2 3 4 3 3 2 2*1*1*0*0*0*]-] -]-0-0-0-0-1-1 2 2 2 3 1*1*2*1*1*1*0*0*0*] -]-]-0-0-1-1-0-1-1-1-1*1*1*1*1*]*0*]*0*0*] -]-0-]-]-]-1-0-1-1-0-0*1*0*0*0*]*0*]*]*]*] -]-0-]-0-0-0-]-0-1-0-0*0*0*0*0*]*]*]*]*0*] -]-0-]-0-]-0-0-]-1-0*1*0*0*0*]*]*0*]*]*]*] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2205 RMSBG 1.5 Profile factor 0.46 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 3 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 5 6 5 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 A C A 7 3 1-1-0-0-0-0 -0-0-0-1 1 2 6 C I K I C 5 2 1-1-0-0-0 -0-0-0-1 1 3 8 H Q T Q H 7 2 1-1-0-0-0 -0-0-0-0 1 3 8 J U Z V J 8 2 1-0-0-0-0 -0-0-0-0 1 2 7 H T Z U H 6 2 1-0-0-0-0 -0-0-0-0 1 2 5 B L Q L B 4 2 1-0-0-0-0 -0-0-0-0-1 1 3 6 B D B 6 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 3 4 5 4 2 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 2012 RMSBG 0.7 Profile factor 0.49 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 6 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 3 8 E G E 9 4 1-0-0-0-0-0 -0-0-0-0-0 2 5 D M R O F 6 2-0-0-0-0-0 -0-0-0-0-0 2 6 F R Z V I 6 2-0-0-0-0-0 -0-0-0-0-0 2 5 D Q X S F 5 1-0-0-0-0-0 -0-0-0-0-0 1 3 9 G K G 8 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 6 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2456 RMSBG 1.4 Profile factor 0.43 -0-0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0 1 1 1 2 2 1 1-0-0-0-0-0-0 -0-0-0-0-0 1 1 2 4 4 4 3 2 1-1-0-0-0-0 -0-0-0-0 1 1 3 5 8 9 9 6 4 2 1-0-0-0-0 -0-0-0-0 1 2 5 A G I H C 6 3 1-1-0-0-0 -0-0-0-1 1 3 7 E O T Q H 8 3 1-0-0-0-0 -0-0-0-1 2 4 8 H S Z V J 9 3 1-1-0-0-0 -0-0-0-1 2 3 8 G R W S H 8 3 1-0-0-0-0 -0-0-0-0 1 3 6 D J M I B 5 2 1-0-0-0-0 -0-0-0-0 1 2 4 7 A B 9 6 3 1 1-0-0-0-0 -0-0-0-0-1 1 2 3 5 5 4 3 1 1-0-0-0-0-0 -0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0*0*0*0*0*0-0-0-0-0 -0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 469 RMSBG 3.3 Profile factor 0.48 -0-0-0-0-1-0-]-0-0-]-0-0-0-]-0-0-0-]-0-]-0 -0-]-0-0-0-0-0-1-0-]-0-0-0-0-0-1-]-]-]-0-] -0-]-]-0-1-0-0-1-0-0-0-0-1-0-0-]-0-0-]-0-] -]-]-]-0-0-1-0-1-1-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-1-1 2 2 2 2 1-1-1-0-1-0-0-0-0 -0-]-0-1-1-1-1 2 3 3 4 4 2 2-1-1-0-0-0-0-] -]-0-0-0-1-1 2 3 5 7 7 6 4 3 2-1-0-0-]-0-0 -0-]-0-0-1 2 3 6 9 C C B 8 4 2 2-1-0-0-0-0 -1-0-1-1-0 3 4 9 F J K J D 7 4 2-1-0-0-]-0 -]-1-0-0-1 2 5 C K R T R J B 5 3-0-0-0-0-0 -0-1-1-0-1 2 5 C N W Z W M C 5 2-0-0-0-0-0 -0-1-0-1-1 1 3 9 K V Z V L C 5 3-1-]-1-0-] -0-0-0-1-1 1 2 6 E N R P H A 4 2-0-0-0-]-0 -]-]-]-0-0 2 2 4 7 C G G C 7 3 2-0-0-0-]-0 -0-]-]-]-0-1 1 2 3 5 8 7 6 3 2-1-1-0-0-0-0 -]-0-0-0-1-1-1 1 1 2 3 3 3 1-1-]-0-0-0-0-] -]-]-]-0-1-0-0-1 0 0 1 1 2-1-0-0-]-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0 -]-0-0-0-0-0-1-0-0-1-0-0-0-1-0-0-0-]-0-0-0 -0-0-0-]-0-0-0-0-0-0-0-1-0-0-0-0-0-0-]-0-0 -]-1-0-0-]-]-0-1-]-0-0-0-0-0-0-]-0-]-0-]-] Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1009 RMSBG 1.9 Profile factor 0.46 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-]-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 3 2 1-0-0-0-0-0-0 -0-0-0-0-0 1 2 4 6 9 9 9 6 4 2 1-0-0-0-0-0 -]-0-0-0-1 2 3 7 C G I H C 7 3 2-0-0-0-0-0 -0-0-0-0-1 2 5 A H P S Q I A 5 2-1-0-0-0-0 -0-0-0-0-1 2 5 B L U Z W M C 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 A K U Z V L B 5 2-1-0-0-0-0 -0-0-0-0-1 1 3 7 E L O L E 7 3 1-1-0-0-0-0 -0-0-0-0-0 1 2 4 7 A B A 7 4 2 1-1-0-0-0-0 -0-]-0-0-0-0 1 2 3 4 4 4 3 2 1-1-1-0-0-0-] -0-0-0-0-0-0-1 1 1 1 2 1 1 1-1-1-0-0-0-0-] -0-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 710 RMSBG 3.3 Profile factor 0.46 -0-0*0*1*0*1*0*0*0*1*0*0*0*0-0-0-]-0-]-]-] -0-0*0*1*0*0*1*1*0*0*0*0*0-]-0-0-0-]-]-]-] -0-1*0*1*0*1*1*1*0*0*0*0*0-0-0-0-0-]-0-0-] -1-1-0*0*0*1*1*1*1*1*1*1-0-1-0-0-0-0-]-]-] -0-0-0-0*0*1*1*1*1*2*1-2-1-1-0-0-0-0-]-]-] -]-0-0-1-1-1 1 2 2 3 3 3 2 2 1-0-1-0-0-]-] -0-0-0-1-1 2 2 3 4 5 5 5 4 3 2 1-0-0-0-0-] -0-1-0-0 1 2 3 5 7 A A A 8 6 3 2 1-0-0-]-0 -0-0-0-1 1 3 5 8 C H J I E 9 5 3 1-1-0-]-0 -]-0-0-1 2 3 6 B I P S R K C 6 3 1-1-0-0-0 -0-0-1-1 2 3 7 D M V Z W N C 6 3 1-1-0-1-0 -0-]-0-1 1 3 7 D M U X T J A 5 3 1-0-0-0-0 -]-]-0-1 1 3 5 A H M N J D 7 4 2 1-1-0-0-0 -]-0-0-0 1 2 3 6 9 C C A 7 5 3 2 1-1-0-0-0 -]-0-0-0-1 1 2 3 4 5 5 5 4 3 2 1-1-1-0-0-0 -]-0-0-0-1-0 1 2 2 2 2 2 2 2 1-1-1-0-1-1-0 -]-0-0-0-0-0-1-1-1-1*1*2*1*1*1*1*0-1-0-1-0 -0-0-]-]-0-0-0-0-1*1*1*1*1*1*1*1*0*1-0-0-0 -]-]-0-]-0-0-0-0*0*0*0*1*0*1*0*1*0*1*0-0-0 -]-]-0-]-0-0-0-0*0*0*0*1*0*1*1*1*1*1*0-0-0 -]-]-]-0-0-]-]*0*0*0*0*1*1*0*0*0*0*0*0-0-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -1 -2 67 -299.6 -536.5 998 926 -43 61 1.0 0.0 5.7 -11.6 334.7 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1746 Spots measured on this image 290 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 256 915 190 168 111 62 32 8 4 BGRATIO 0.0 1.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.3 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.0 1.4 1.2 0.8 0. 154. 161. 177. 189. 211. 289. 456. 757. 3363. 0. 154. 161. 176. 188. 205. 276. 453. 715. 3240. Maximum Intensity= 460981 Minimum Intensity= -481 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 28 35 38 44 41 42 51 290 29339 11486 6987 3742 2412 1219 483 180 4195 393 237 205 182 191 177 153 132 186 59.5 41.5 27.5 19.6 12.1 6.5 3.0 1.4 15.6 Profile fitted partials: Number 62 114 147 172 216 223 241 281 1456 24807 5867 4455 3033 1144 1126 443 108 2760 412 187 189 197 193 184 160 142 185 35.0 21.0 19.0 12.0 5.4 5.4 2.5 0.7 8.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 28 35 38 44 41 42 51 290 29071 11096 6701 3658 2407 1309 550 216 4130 455 251 220 195 200 180 154 133 195 50.2 37.2 22.9 16.6 10.9 6.7 3.3 1.7 13.8 Summation integration partials Number 62 114 147 172 216 223 241 281 1456 24614 5735 4310 2990 1221 1222 489 132 2760 412 187 189 197 193 184 160 142 185 34.3 20.6 18.5 11.9 5.8 5.9 2.8 0.9 8.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 263 461 749 780 1478 1363 2052 SIGMA(IMEAN) 166 162 166 163 179 176 179 NUMBER 216 89 78 67 107 114 116 %age recorded 60 70 80 90 100 FULL IMEAN 8011 3464 2793 4067 5288 4130 SIGMA(IMEAN) 638 207 192 216 369 224 NUMBER 103 92 97 122 255 290 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1561335 140 27 20 24 5 9 23 4 2 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.7 for PARTIALS 5.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.018 -0.041 3 -0.004 -0.045 0 0.000 0.000 0 0.000 0.000 28 0.017 -0.019 34 0.000 -0.007 0 0.000 0.000 0 0.000 0.000 31 -0.003 0.001 25 -0.006 -0.002 0 0.000 0.000 0 0.000 0.000 2 -0.028 0.029 1 0.006 0.007 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1742 Reflections written to MTZ file with batch number 25 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 15 4 2 0 0 0 0 0 21 Nhkls 0 0 7 2 1 0 0 0 0 0 10 Rfactor 0.000 0.000 0.159 0.025 0.062 0.000 0.000 0.000 0.000 0.000 0.060 SDratio 0.00 0.00 0.58 1.39 3.95 0.00 0.00 0.00 0.00 0.00 1.48 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 4 2 4 5 0 0 4 Nhkl 1 2 1 2 2 0 0 2 Rfactor 0.059 0.058 0.119 0.016 0.162 0.000 0.000 0.907 SDratio 0.46 3.12 0.69 0.39 0.46 0.00 0.00 0.67 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 26 Phi 25.00 to 26.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 0 4 -10 758.8 523.6 898 1029 532 97 1.0 0.0 -7.3 23.5 773.0 Background plane gradient too steep -1 -1 -2 -36 -299.4 -536.7 998 926 -6 60 1.0 0.0 4.7 -12.6 325.1 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1759 Spots measured on this image 287 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 241 934 214 162 102 61 25 11 9 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 1.1 1.2 1.6 1.4 0. 154. 162. 175. 186. 218. 281. 427. 770. 1759. 0. 154. 162. 175. 185. 214. 275. 407. 817. 1754. Maximum Intensity= 257113 Minimum Intensity= -458 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 26 30 39 43 46 44 44 287 41292 10641 5025 3476 1401 757 424 163 4541 637 211 180 189 184 174 152 133 196 63.8 46.3 24.3 17.3 7.4 4.2 2.7 1.2 14.8 Profile fitted partials: Number 70 120 152 179 210 241 240 260 1472 22498 5498 3955 2655 1473 957 457 115 2711 384 183 186 194 197 185 160 141 185 32.3 21.6 17.3 11.1 6.3 4.7 2.7 0.8 8.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 26 30 39 43 46 44 44 287 40697 10313 4754 3456 1435 848 510 156 4481 599 228 195 199 187 174 154 136 200 59.1 40.0 20.2 15.5 7.3 4.7 3.2 1.1 13.4 Summation integration partials Number 70 120 152 179 210 241 240 260 1472 22369 5350 3827 2639 1507 1050 533 145 2716 384 183 186 194 197 185 160 141 185 32.1 21.0 16.8 11.2 6.5 5.2 3.1 1.0 8.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 335 792 1094 631 1256 1477 6524 SIGMA(IMEAN) 166 173 169 165 169 175 449 NUMBER 217 96 78 68 119 112 71 %age recorded 60 70 80 90 100 FULL IMEAN 4573 2245 2704 2991 5573 4481 SIGMA(IMEAN) 294 183 189 198 290 247 NUMBER 113 94 100 119 285 287 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1631363 142 17 16 19 13 11 9 4 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 6.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.045 -0.025 3 0.056 0.039 0 0.000 0.000 0 0.000 0.000 31 -0.001 -0.011 33 0.008 0.006 0 0.000 0.000 0 0.000 0.000 28 -0.005 0.003 26 0.011 0.014 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 4 0.010 0.005 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1754 Reflections written to MTZ file with batch number 26 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 0 2 0 0 0 0 14 Nhkls 0 0 5 1 0 1 0 0 0 0 7 Rfactor 0.000 0.000 0.080 0.038 0.000 0.005 0.000 0.000 0.000 0.000 0.020 SDratio 0.00 0.00 0.34 1.51 0.00 0.40 0.00 0.00 0.00 0.00 0.66 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 0 2 2 2 4 Nhkl 1 1 0 0 1 1 1 2 Rfactor 0.005 0.038 0.000 0.000 0.008 0.224 0.148 0.053 SDratio 0.40 1.51 0.00 0.00 0.03 0.30 0.61 0.23 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 27 Phi 26.00 to 27.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 -3 3 0 768.6 -530.2 997 1030 141151 1905 1.1 0.0 9.8 25.8 684.5 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.3 have been rejected as outliers in the determination of the detector error 1792 Spots measured on this image 301 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 236 977 201 164 105 64 30 8 5 BGRATIO 1.1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.7 0.8 0.8 0.9 0.9 0.9 1.3 1.5 1.6 210. 154. 162. 176. 185. 216. 289. 452. 858. 1647. 210. 154. 162. 176. 184. 210. 278. 447. 875. 1683. Maximum Intensity= 159130 Minimum Intensity= -460 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 32 27 34 41 46 55 55 301 39645 10897 5364 4068 1954 972 474 175 4081 597 245 177 182 191 179 152 134 190 59.0 36.6 27.9 18.9 9.7 5.1 2.9 1.2 13.6 Profile fitted partials: Number 60 129 157 197 201 233 255 259 1491 16092 5390 4756 2628 1818 856 405 141 2434 301 180 202 192 201 183 160 140 182 32.7 21.8 16.3 11.6 7.6 4.4 2.4 1.0 8.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 32 27 34 41 46 55 55 301 39277 10582 5131 3919 2065 1031 537 201 4037 586 243 194 201 196 179 152 136 194 53.7 34.3 22.8 15.2 9.3 5.4 3.2 1.4 12.3 Summation integration partials Number 60 129 157 197 201 233 255 259 1491 15968 5272 4598 2622 1887 934 464 175 2439 301 180 202 192 201 183 160 140 182 32.6 21.5 15.9 11.7 7.9 4.8 2.7 1.2 8.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 285 670 871 1343 1277 1950 1900 SIGMA(IMEAN) 165 167 169 174 170 186 177 NUMBER 210 86 93 77 119 144 88 %age recorded 60 70 80 90 100 FULL IMEAN 4773 3953 3007 3606 4374 4037 SIGMA(IMEAN) 262 222 197 207 259 245 NUMBER 108 94 105 95 272 301 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1541392 144 20 18 20 11 18 11 2 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.4 for PARTIALS 7.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 2 -0.038 0.011 0 0.000 0.000 0 0.000 0.000 33 0.003 -0.011 33 -0.003 -0.008 0 0.000 0.000 0 0.000 0.000 28 -0.012 0.002 24 -0.001 -0.004 0 0.000 0.000 0 0.000 0.000 1 0.046 0.026 1 -0.017 -0.010 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1789 Reflections written to MTZ file with batch number 27 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 8 10 0 0 0 0 0 0 0 18 Nhkls 0 4 5 0 0 0 0 0 0 0 9 Rfactor 0.000-1.576 0.543 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.363 SDratio 0.00 0.97 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 4 0 0 8 4 Nhkl 0 0 1 2 0 0 4 2 Rfactor 0.000 0.000 0.191 2.920 0.000 0.000 5.020 -4.618 SDratio 0.00 0.00 1.31 0.72 0.00 0.00 0.89 1.18 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 28 Phi 27.00 to 28.00 ************************************************ Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1750 Spots measured on this image 261 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 251 909 194 157 110 61 38 20 10 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 0.9 1.3 1.3 1.1 0. 154. 162. 177. 186. 217. 281. 475. 748. 2294. 0. 154. 162. 177. 184. 210. 269. 470. 732. 2207. Maximum Intensity= 336657 Minimum Intensity= -366 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 23 31 41 39 30 38 47 261 53348 14595 8066 4251 1720 1144 333 148 5828 675 261 206 184 186 172 150 131 200 68.9 48.6 33.3 21.9 9.1 6.6 2.2 1.1 17.5 Profile fitted partials: Number 60 115 164 176 224 239 243 268 1489 36587 8228 4858 2947 1665 1042 470 130 3511 558 211 200 197 199 184 159 140 195 43.2 26.6 17.8 11.6 6.8 4.8 2.7 0.9 9.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 23 31 41 39 30 38 47 261 52977 14193 7757 4174 1787 1165 339 189 5748 762 285 224 200 191 178 149 133 213 57.3 40.4 28.1 18.6 8.8 6.3 2.2 1.4 15.1 Summation integration partials Number 60 115 164 176 224 239 243 268 1489 36342 8079 4714 2938 1719 1124 528 152 3507 558 211 200 197 199 184 159 140 195 42.7 26.0 17.3 11.7 7.1 5.3 3.0 1.1 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 323 381 489 1870 1711 1787 2002 SIGMA(IMEAN) 159 167 170 190 185 184 185 NUMBER 203 101 86 63 124 118 90 %age recorded 60 70 80 90 100 FULL IMEAN 7311 3458 9682 4282 6602 5748 SIGMA(IMEAN) 358 213 553 218 377 287 NUMBER 107 132 107 122 236 261 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1411332 142 34 22 32 7 24 9 4 3 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 3 0.016 -0.004 0 0.000 0.000 0 0.000 0.000 28 0.013 -0.009 25 0.008 -0.018 0 0.000 0.000 0 0.000 0.000 35 -0.006 0.007 28 -0.002 -0.001 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 2 0.008 -0.006 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1744 Reflections written to MTZ file with batch number 28 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 12 0 0 0 0 0 0 0 12 Nhkls 0 0 6 0 0 0 0 0 0 0 6 Rfactor 0.000 0.000 0.091 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.091 SDratio 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 4 0 2 4 Nhkl 0 0 0 1 2 0 1 2 Rfactor 0.000 0.000 0.000 0.053 0.036 0.000 0.203 0.286 SDratio 0.00 0.00 0.00 0.98 0.29 0.00 0.40 0.74 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 29 Phi 28.00 to 29.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 -1 5 -311.7 515.8 899 925 414 71 1.7 0.0 -29.8 -22.5 363.7 Background plane gradient too steep -1 -2 -2 46 -222.4 -812.2 1023 934 -135 60 0.9 0.0 2.4 -24.2 307.2 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1823 Spots measured on this image 298 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 264 994 186 156 110 75 22 10 6 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.0 1.2 1.4 0.0 0. 156. 160. 176. 184. 208. 285. 434. 742. 2368. 0. 156. 160. 176. 183. 205. 273. 423. 738. 2368. Maximum Intensity= 311212 Minimum Intensity= -445 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 27 29 30 41 48 52 56 298 14449 12105 7367 3205 1471 878 349 177 3302 310 227 189 183 189 171 151 133 178 35.9 45.5 35.1 16.9 7.5 5.0 2.2 1.3 13.5 Profile fitted partials: Number 76 120 165 177 219 240 258 270 1525 22566 5167 4439 2880 1311 906 382 119 2762 382 177 193 196 194 183 158 140 185 34.8 21.2 18.0 11.4 6.0 4.4 2.2 0.8 8.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 27 29 30 41 48 52 56 298 14204 11766 7084 3180 1514 959 363 226 3259 268 259 222 195 190 172 153 134 184 38.7 38.6 27.3 13.9 7.5 5.4 2.2 1.6 12.1 Summation integration partials Number 76 120 165 177 219 240 258 270 1525 22451 5052 4283 2859 1369 998 427 146 2763 382 177 193 196 194 183 158 140 185 34.5 20.7 17.4 11.4 6.3 4.9 2.5 1.0 8.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 357 448 935 1905 1872 1869 3294 SIGMA(IMEAN) 163 169 168 195 182 180 231 NUMBER 214 91 91 71 113 138 105 %age recorded 60 70 80 90 100 FULL IMEAN 3070 2828 6399 5125 4375 3259 SIGMA(IMEAN) 212 192 457 420 241 204 NUMBER 118 102 104 122 256 298 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1131455 149 23 12 21 10 21 12 4 2 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.1 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.005 -0.056 1 0.097 -0.055 0 0.000 0.000 0 0.000 0.000 26 0.005 -0.012 28 -0.008 -0.011 0 0.000 0.000 0 0.000 0.000 32 -0.011 -0.004 25 -0.004 0.011 0 0.000 0.000 0 0.000 0.000 2 0.014 0.004 2 -0.008 -0.016 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1817 Reflections written to MTZ file with batch number 29 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 16 0 0 0 0 0 0 0 20 Nhkls 0 2 8 0 0 0 0 0 0 0 10 Rfactor 0.000-0.956 0.105 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.134 SDratio 0.00 0.52 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 0 0 8 8 2 Nhkl 1 0 0 0 0 4 4 1 Rfactor 0.037 0.000 0.000 0.000 0.000 0.104 0.347 0.037 SDratio 0.94 0.00 0.00 0.00 0.00 0.52 0.69 0.05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 30 Phi 29.00 to 30.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 1 2 81 299.5 536.4 897 984 592 84 1.8 0.0 -33.3 30.7 458.9 Background plane gradient too steep 0 2 -1 95 -311.6 515.7 899 925 353 71 1.8 0.0 -27.2 -21.5 336.9 Background plane gradient too steep 0 -3 1 43 388.7 -791.5 1021 993 5003 122 1.1 0.0 11.5 17.2 426.7 Background plane gradient too steep -1 -2 -2 48 -222.6 -812.0 1023 933 -95 60 1.0 0.0 1.9 -23.7 302.3 Background plane gradient too steep -2 -7 -5 9 -384.9 -2515.7 1183 918 865 113 1.1 0.0 0.4 -34.6 1031.8 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1725 Spots measured on this image 262 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 260 889 206 166 110 53 27 8 6 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.1 1.3 1.5 1.3 0. 155. 159. 177. 186. 215. 292. 431. 732. 1751. 0. 155. 159. 177. 185. 211. 285. 430. 735. 1735. Maximum Intensity= 159028 Minimum Intensity= -395 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 22 28 33 39 36 42 49 262 30743 7631 6085 3124 2370 814 468 193 3786 464 194 199 181 192 176 153 130 185 54.4 33.4 24.5 16.6 11.9 4.6 2.9 1.4 13.3 Profile fitted partials: Number 69 120 162 199 197 212 254 250 1463 17787 5988 3526 2623 1820 1099 400 134 2574 322 185 185 191 198 185 158 140 182 31.0 23.2 14.8 11.6 8.0 5.1 2.3 0.9 9.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 22 28 33 39 36 42 49 262 30430 7368 5826 3043 2425 902 550 237 3752 472 207 210 189 196 176 153 132 190 52.0 29.8 20.9 14.8 11.6 5.1 3.4 1.7 12.5 Summation integration partials Number 69 120 162 199 197 212 254 250 1463 17696 5840 3434 2592 1846 1157 459 169 2571 322 185 185 191 198 185 158 140 182 31.0 22.6 14.5 11.5 8.2 5.4 2.7 1.2 9.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 366 289 824 1444 2217 1791 2820 SIGMA(IMEAN) 161 161 168 180 237 174 190 NUMBER 215 88 77 69 113 109 97 %age recorded 60 70 80 90 100 FULL IMEAN 2099 3334 2895 6220 4451 3752 SIGMA(IMEAN) 182 209 200 298 260 235 NUMBER 117 111 97 131 239 262 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1511344 136 26 12 13 7 22 8 4 0 0 1 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.7 for PARTIALS 6.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 2 0.002 -0.017 0 0.000 0.000 0 0.000 0.000 30 0.007 -0.014 27 -0.023 -0.015 0 0.000 0.000 0 0.000 0.000 27 -0.014 0.002 23 -0.002 0.016 0 0.000 0.000 0 0.000 0.000 1 -0.011 0.002 2 0.007 0.006 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 0 1716 Reflections written to MTZ file with batch number 30 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 4 0 0 0 0 0 10 Nhkls 0 0 3 0 2 0 0 0 0 0 5 Rfactor 0.000 0.000 0.043 0.000 0.034 0.000 0.000 0.000 0.000 0.000 0.036 SDratio 0.00 0.00 0.62 0.00 1.44 0.00 0.00 0.00 0.00 0.00 1.03 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 0 2 4 0 0 0 Nhkl 0 2 0 1 2 0 0 0 Rfactor 0.000 0.035 0.000 0.023 0.056 0.000 0.000 0.000 SDratio 0.00 0.73 0.00 1.17 1.19 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 31 Phi 30.00 to 31.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 1 2 -21 299.6 536.3 897 984 879 85 1.8 0.0 -28.3 33.8 446.1 Background plane gradient too steep 0 2 -1 -1 -311.6 515.6 899 925 346 70 1.7 0.0 -29.4 -21.8 368.8 Background plane gradient too steep 0 -3 1 -58 388.7 -791.3 1021 993 56086 811 1.1 0.0 13.0 18.9 449.2 Background plane gradient too steep -1 -2 -2 -8 -222.7 -811.9 1023 934 36 57 1.0 0.0 1.9 -22.4 290.4 Background plane gradient too steep -2 -7 -5 27 -385.1 -2515.3 1184 918 3443 131 1.2 0.0 -1.2 -35.6 1047.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1811 Spots measured on this image 301 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 275 969 182 149 117 63 39 11 5 BGRATIO 1.2 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.1 1.3 1.7 1.6 182. 157. 161. 177. 182. 211. 284. 445. 765. 1639. 182. 157. 161. 176. 180. 208. 276. 436. 825. 1647. Maximum Intensity= 134957 Minimum Intensity= -373 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 20 24 46 35 51 46 64 301 37034 14096 6497 4427 1902 1159 394 123 4481 593 266 193 187 191 175 151 133 194 55.5 44.9 28.6 21.7 9.4 6.2 2.5 0.9 14.1 Profile fitted partials: Number 65 125 150 188 236 232 268 246 1510 16227 7968 4304 2314 1539 958 360 150 2550 296 209 193 187 196 182 158 139 182 35.6 27.3 16.7 10.6 6.4 4.7 2.1 1.1 9.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 20 24 46 35 51 46 64 301 36531 13684 6220 4368 1970 1219 437 159 4429 547 274 210 202 196 176 149 135 197 53.8 42.0 24.3 18.9 9.1 6.3 2.8 1.2 13.1 Summation integration partials Number 65 125 150 188 236 232 268 246 1510 16133 7777 4159 2276 1589 1047 404 178 2545 296 209 193 187 196 182 158 139 182 35.3 26.6 16.2 10.4 6.7 5.1 2.4 1.3 9.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 262 571 1084 723 1527 2171 1615 SIGMA(IMEAN) 162 170 174 167 184 183 175 NUMBER 214 80 83 75 115 122 91 %age recorded 60 70 80 90 100 FULL IMEAN 3431 3986 4807 4752 3953 4429 SIGMA(IMEAN) 208 217 276 266 231 241 NUMBER 116 112 94 125 283 301 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1551391 134 41 17 22 20 18 7 4 0 0 1 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.9 for PARTIALS 6.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.003 -0.019 5 0.020 -0.021 0 0.000 0.000 0 0.000 0.000 31 0.009 -0.006 30 0.007 0.002 0 0.000 0.000 0 0.000 0.000 21 -0.019 0.004 30 -0.002 0.010 0 0.000 0.000 0 0.000 0.000 1 -0.019 0.005 3 -0.016 0.047 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 0 1803 Reflections written to MTZ file with batch number 31 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 0 0 0 0 0 0 0 10 Nhkls 0 0 5 0 0 0 0 0 0 0 5 Rfactor 0.000 0.000 0.134 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.134 SDratio 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.38 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 2 4 2 Nhkl 0 0 0 1 0 1 2 1 Rfactor 0.000 0.000 0.000 0.049 0.000 0.096 0.273 0.076 SDratio 0.00 0.00 0.00 0.25 0.00 0.11 0.56 0.17 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 32 Phi 31.00 to 32.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -7 -5 27 -384.8 -2515.4 1184 918 15237 255 1.2 0.0 1.9 -35.0 1025.1 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1768 Spots measured on this image 239 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 258 935 195 147 110 65 34 17 7 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.0 1.2 1.2 1.2 0. 153. 160. 176. 186. 215. 290. 449. 747. 1968. 0. 153. 160. 176. 184. 213. 278. 444. 726. 1936. Maximum Intensity= 211407 Minimum Intensity= -377 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 5 23 33 29 30 35 37 47 239 46458 12465 4229 4128 1643 664 246 127 3623 591 236 173 192 187 174 152 131 180 70.2 45.3 22.4 19.9 8.4 3.7 1.6 0.9 13.4 Profile fitted partials: Number 77 120 160 186 224 247 263 252 1529 24091 8307 4627 2836 1684 1131 345 125 3204 398 217 194 194 195 183 157 138 189 38.9 25.5 18.3 12.0 7.3 5.0 2.1 0.9 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 5 23 33 29 30 35 37 47 239 46080 12067 4015 4113 1720 752 239 154 3572 666 260 189 203 189 172 153 134 189 63.1 38.9 17.8 17.3 8.5 4.3 1.5 1.1 11.8 Summation integration partials Number 77 120 160 186 224 247 263 252 1529 23900 8108 4498 2786 1713 1187 400 141 3184 398 217 194 194 195 183 157 138 189 38.5 24.8 17.8 11.8 7.5 5.3 2.4 1.0 9.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 264 407 487 1099 2306 2516 3218 SIGMA(IMEAN) 160 166 164 164 224 193 199 NUMBER 197 107 83 80 136 121 113 %age recorded 60 70 80 90 100 FULL IMEAN 2682 5378 6961 8045 4271 3572 SIGMA(IMEAN) 195 237 378 374 247 222 NUMBER 97 103 104 124 264 239 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1391382 144 22 21 20 13 18 7 1 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.0 for PARTIALS 5.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 29 -0.004 -0.006 22 -0.004 0.000 0 0.000 0.000 0 0.000 0.000 19 -0.001 0.007 18 -0.001 0.009 0 0.000 0.000 0 0.000 0.000 2 -0.037 -0.020 1 0.004 0.001 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1762 Reflections written to MTZ file with batch number 32 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 0 0 0 0 0 0 0 8 Nhkls 0 0 4 0 0 0 0 0 0 0 4 Rfactor 0.000 0.000 1.556 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.556 SDratio 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 0 0 6 0 Nhkl 0 0 1 0 0 0 3 0 Rfactor 0.000 0.000 0.782 0.000 0.000 0.000 2.728 0.000 SDratio 0.00 0.00 1.36 0.00 0.00 0.00 0.71 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 33 Phi 32.00 to 33.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -7 -5 27 -385.1 -2515.9 1183 918 6590 161 1.1 0.0 0.1 -36.5 1038.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1812 Spots measured on this image 274 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 248 998 176 168 109 58 34 14 6 BGRATIO 1.1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.0 1.0 1.0 1.6 1.3 193. 156. 160. 174. 185. 209. 292. 456. 762. 2144. 193. 156. 160. 174. 184. 205. 279. 418. 776. 2121. Maximum Intensity= 264308 Minimum Intensity= -448 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 31 28 30 35 30 48 59 274 44773 11180 9536 5220 1490 589 390 153 5291 643 235 202 185 194 172 149 132 196 50.5 39.8 40.0 26.0 7.6 3.3 2.5 1.1 15.8 Profile fitted partials: Number 65 118 176 192 216 242 260 269 1538 21315 6079 4972 2202 1383 976 423 112 2650 366 187 200 187 194 182 158 140 183 35.3 22.3 18.0 10.4 6.3 4.8 2.4 0.8 8.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 31 28 30 35 30 48 59 274 44459 10815 9176 5121 1552 624 456 189 5219 660 242 250 212 193 175 150 133 206 44.4 37.0 29.2 20.7 7.8 3.5 2.8 1.4 13.7 Summation integration partials Number 65 118 176 192 216 242 260 269 1538 21235 5991 4827 2209 1450 1045 476 140 2658 366 187 200 187 194 182 158 140 183 35.2 22.0 17.5 10.5 6.7 5.1 2.8 1.0 8.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 259 422 634 1122 2395 2666 3899 SIGMA(IMEAN) 165 166 165 166 209 192 254 NUMBER 231 99 91 66 131 97 103 %age recorded 60 70 80 90 100 FULL IMEAN 4803 4166 3159 3819 4075 5219 SIGMA(IMEAN) 324 225 202 219 261 311 NUMBER 110 111 115 147 237 274 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1421387 138 38 29 32 22 13 9 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 2 0.060 -0.032 0 0.000 0.000 0 0.000 0.000 28 0.004 -0.010 28 -0.006 -0.011 0 0.000 0.000 0 0.000 0.000 24 -0.003 0.001 23 0.004 -0.008 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 1 -0.056 0.042 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1807 Reflections written to MTZ file with batch number 33 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 0 2 0 0 0 0 14 Nhkls 0 0 5 1 0 1 0 0 0 0 7 Rfactor 0.000 0.000 0.070 0.035 0.000 0.018 0.000 0.000 0.000 0.000 0.028 SDratio 0.00 0.00 0.51 1.33 0.00 1.50 0.00 0.00 0.00 0.00 0.88 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 4 0 2 0 0 4 Nhkl 0 2 2 0 1 0 0 2 Rfactor 0.000 0.040 0.017 0.000 0.685 0.000 0.000 0.127 SDratio 0.00 1.09 1.07 0.00 0.67 0.00 0.00 0.33 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 34 Phi 33.00 to 34.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -2 1 59 311.6 -515.9 995 985 167 50 0.9 0.0 2.8 6.8 208.1 Background plane gradient too steep -1 -3 -2 12 -151.1 -1088.7 1049 940 -179 49 1.1 0.0 0.2 -10.7 182.9 Background plane gradient too steep -2 -7 -5 -13 -385.0 -2516.2 1183 918 583 111 1.0 0.0 -1.3 -36.7 1026.7 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.4 have been rejected as outliers in the determination of the detector error 1831 Spots measured on this image 278 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 271 982 188 151 117 67 36 14 5 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.2 1.1 1.6 0.0 0. 152. 160. 174. 186. 221. 289. 448. 756. 2491. 0. 152. 160. 174. 184. 216. 288. 433. 788. 2491. Maximum Intensity= 380887 Minimum Intensity= -437 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 20 24 47 43 49 40 41 278 48327 9948 7280 2792 1927 1063 510 141 4829 744 220 198 177 188 170 151 129 200 46.3 37.0 28.6 14.6 10.0 6.0 3.2 1.1 13.2 Profile fitted partials: Number 70 124 162 188 230 228 274 277 1553 19192 7129 4561 3315 1927 927 374 104 2817 336 200 198 198 198 181 157 140 184 35.2 24.1 16.7 13.3 8.1 4.6 2.2 0.7 9.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 20 24 47 43 49 40 41 278 48021 9661 7032 2771 1994 1133 544 140 4796 707 227 227 184 193 172 151 130 204 49.1 33.3 22.9 13.4 9.6 6.2 3.4 1.0 12.3 Summation integration partials Number 70 124 162 188 230 228 274 277 1553 19000 6960 4429 3294 1969 1017 424 140 2814 336 200 198 198 198 181 157 140 184 34.6 23.6 16.3 13.3 8.4 5.0 2.5 1.0 9.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 257 316 778 947 2219 1720 4015 SIGMA(IMEAN) 160 163 165 170 215 175 236 NUMBER 208 97 91 71 138 132 96 %age recorded 60 70 80 90 100 FULL IMEAN 5012 4185 6006 4091 4124 4796 SIGMA(IMEAN) 324 234 293 211 226 369 NUMBER 117 99 82 149 273 278 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1421420 139 46 13 29 21 16 3 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 5.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.013 0.006 1 -0.014 -0.004 0 0.000 0.000 0 0.000 0.000 27 0.003 -0.012 26 -0.003 -0.011 0 0.000 0.000 0 0.000 0.000 19 -0.004 0.002 37 -0.005 0.018 0 0.000 0.000 0 0.000 0.000 2 -0.052 -0.007 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1825 Reflections written to MTZ file with batch number 34 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 0 0 0 0 0 0 0 14 Nhkls 0 0 7 0 0 0 0 0 0 0 7 Rfactor 0.000 0.000 0.196 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.196 SDratio 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 8 0 6 0 0 Nhkl 0 0 0 4 0 3 0 0 Rfactor 0.000 0.000 0.000 0.165 0.000 0.244 0.000 0.000 SDratio 0.00 0.00 0.00 1.17 0.00 1.01 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 35 Phi 34.00 to 35.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 -2 4 0 847.4 -220.3 968 10371110402 14712 1.4 0.0 -13.8 40.8 912.4 Background plane gradient too steep 0 -2 1 -43 311.6 -515.8 995 985 137 50 1.0 0.0 3.6 6.9 209.5 Background plane gradient too steep -1 -3 -2 24 -151.2 -1088.5 1049 940 -141 48 1.1 0.0 0.2 -10.4 183.7 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1770 Spots measured on this image 251 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 282 933 172 149 111 69 35 13 6 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 1.0 1.2 1.4 1.4 0.0 0. 155. 159. 173. 186. 214. 293. 446. 844. 3990. 0. 155. 160. 174. 184. 211. 287. 449. 832. 3990. Maximum Intensity=1110402 Minimum Intensity= -373 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 30 29 27 28 45 32 50 251 153263 13854 5981 4560 2048 731 387 114 9375 2094 274 184 191 192 171 148 128 254 57.0 41.8 28.8 22.1 10.5 4.1 2.5 0.9 15.4 Profile fitted partials: Number 73 123 148 189 224 219 263 280 1519 20205 5937 4668 3113 1378 885 307 129 2702 347 186 198 197 194 183 157 140 183 37.1 23.3 17.0 12.7 6.0 4.3 1.8 0.9 8.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 30 29 27 28 45 32 50 251 153145 13435 5728 4514 2091 810 424 153 9318 2086 275 203 201 194 171 149 130 258 55.3 39.4 24.1 20.0 10.4 4.3 2.7 1.2 14.4 Summation integration partials Number 73 123 148 189 224 219 263 280 1519 20024 5784 4508 3088 1485 963 347 153 2700 347 186 198 197 194 183 157 140 183 36.7 22.8 16.4 12.6 6.5 4.6 2.1 1.1 9.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 346 509 413 1225 1539 1813 2454 SIGMA(IMEAN) 166 162 162 178 180 178 188 NUMBER 221 105 102 84 104 119 99 %age recorded 60 70 80 90 100 FULL IMEAN 4118 4741 4038 5121 4963 9318 SIGMA(IMEAN) 224 239 221 332 249 966 NUMBER 108 122 100 121 234 251 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1341360 150 30 31 21 12 16 12 1 0 1 0 0 1 1 RFACTOR between profile fitted and summation integration intensities For FULLS 2.1 for PARTIALS 6.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.008 -0.006 1 0.044 -0.062 0 0.000 0.000 0 0.000 0.000 21 0.016 -0.011 37 -0.005 -0.010 0 0.000 0.000 0 0.000 0.000 29 0.010 0.010 16 0.003 0.012 0 0.000 0.000 0 0.000 0.000 2 0.019 0.015 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1763 Reflections written to MTZ file with batch number 35 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 0 0 0 0 0 0 0 0 2 Nhkls 0 1 0 0 0 0 0 0 0 0 1 Rfactor 0.000-2.746 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -2.746 SDratio 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 2 Nhkl 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -2.746 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 36 Phi 35.00 to 36.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 -2 24 -151.2 -1088.7 1049 940 -220 49 1.1 0.0 -0.2 -10.9 185.7 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1796 Spots measured on this image 274 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 284 960 193 142 100 73 25 14 5 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.0 1.1 1.7 1.3 0. 153. 160. 174. 187. 211. 281. 445. 811. 1797. 0. 153. 160. 173. 185. 208. 271. 420. 845. 1783. Maximum Intensity= 163856 Minimum Intensity= -485 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 19 28 33 35 47 50 48 274 55771 12329 7766 4580 1891 929 426 169 5558 838 236 201 179 185 173 153 134 206 57.1 41.0 29.4 24.1 9.9 5.3 2.7 1.2 14.5 Profile fitted partials: Number 56 120 173 182 225 235 254 277 1522 14752 7984 3708 2486 1451 896 331 86 2315 280 209 185 190 194 179 155 138 178 33.9 26.2 15.6 11.0 6.5 4.5 2.0 0.6 8.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 19 28 33 35 47 50 48 274 55401 11952 7527 4515 1985 998 478 192 5518 795 253 231 204 186 176 155 138 213 57.8 36.4 23.5 18.3 10.1 5.5 3.0 1.3 13.1 Summation integration partials Number 56 120 173 182 225 235 254 277 1522 14582 7793 3610 2468 1541 983 361 119 2318 280 209 185 190 194 179 155 138 178 33.5 25.6 15.3 11.0 6.9 4.9 2.2 0.9 8.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 268 471 1311 873 806 1630 3301 SIGMA(IMEAN) 162 164 173 162 162 174 203 NUMBER 203 96 95 61 124 143 92 %age recorded 60 70 80 90 100 FULL IMEAN 3112 3302 2912 3189 4649 5518 SIGMA(IMEAN) 207 207 198 207 241 313 NUMBER 115 120 92 123 258 274 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1441396 137 41 17 18 21 13 7 1 0 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.1 for PARTIALS 7.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.023 -0.024 1 0.002 0.025 0 0.000 0.000 0 0.000 0.000 24 0.003 -0.014 24 -0.002 -0.012 0 0.000 0.000 0 0.000 0.000 26 -0.006 0.002 34 -0.001 0.001 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1792 Reflections written to MTZ file with batch number 36 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 0 0 0 0 0 0 4 Nhkls 0 0 1 1 0 0 0 0 0 0 2 Rfactor 0.000 0.000 0.287 0.024 0.000 0.000 0.000 0.000 0.000 0.000 0.046 SDratio 0.00 0.00 0.82 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.85 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 0 0 2 Nhkl 0 0 0 1 0 0 0 1 Rfactor 0.000 0.000 0.000 0.024 0.000 0.000 0.000 0.287 SDratio 0.00 0.00 0.00 0.89 0.00 0.00 0.00 0.82 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1888 Reflections generated: 242 Fully recorded 1646 Partials 43 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1310 162 55 THERE ARE 2026 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1948 Reflections generated: 272 Fully recorded 1676 Partials 40 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1339 164 54 THERE ARE 2066 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_037.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_037.osc Filename: ../images/original/mpr17_037.osc ************************************************ Processing Image 37 Phi 36.00 to 37.00 ************************************************ 1948 Reflections generated: 272 Fully recorded 1676 Partials 40 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1339 164 54 THERE ARE 2066 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 315 Fulls and partials to be measured Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9864 147.96 1.0332 15 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0057 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.96 1.0331 16 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0063 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9864 147.97 1.0331 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0080 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 268 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.017 -0.018mm Background residual= 1.6 (peak scaled to 255) -1-1-0-1-0-1-1-0-1-1-0-1-1-1-0-1-1-1-0 -1-1-0-0-0*1-1-1-1-1-1-1-1-1-0-0-0-1-0 -0-1-0-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-0 -1-1-1-1-0-1-1-1-1-1-1-1-1-1-1-1-1-1-0 -1-1-1-1-1-1-1*1*1*2-1-1-1-1-1-1-1-1-0 -1-1-1-1-1*1*2 2 3 3 3 2-1-1-1-1-1-1-1 -1-1-0-1*1*2 2 5 6 8 6 4 2*1-1-1-1-1-1 -0-1-0-1*1 2 5 A D G C 8 3 2-1-1-0-1-0 -1*1-1-1*1 3 6 F L Q K D 5 2-1-1-1-1-1 -1-1-1-1*2 3 7 H S Z R G 5 2-1-1-0-1-1 -1-1-1-1*1 3 6 G T Y R D 4 1-1-1-1-1-1 -1-1-1-1-1 2 5 B L N I 8 3 1-0-1-1-1-0 -1-1-1-1-1*2 3 6 B A 9 4 2-1-1-1-1-1-1 -0-1-1-1-1-1*2 2 5 4 3 1-1-0-1-1-0-0*0 -0-1-0*0-1-1-1*2*2*2-1-1-1-1-1-0-1-0-0 -1-0-1-0-1-1-1-1-1*1-0-0-1-1-1-1-1-0-1 -0-1-0-0-1-1-1-1-1-1-1-1-0-1-1-0-0-1-0 -0-1-0-0-1-1-0-1-1-1-1-1-1-1-1-1-1-1-0 -1-1*0-0-1*1-0-1-0-1-0-1-1-1-1-1-1-1-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 3 spots found in bin 6 Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.09 0.9865 147.97 1.0331 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.05 CCOM: -0.0042 MAX. No. of Active Reflections= 39 1855 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.562622 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.08 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011984 90.00 90.00 60.00 Total number of reflections = 891 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 40 Sum of (RO-RC)/D*)**2 = 0.00046206 Rms Resid = 0.042 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.012 0.003 0.019167 0.011986 Shifts 0.000 0.000 0.000000 0.000000 New -0.004 0.011 0.003 0.019167 0.011986 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.556 Shifts 0.001 New 0.557 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.091 -0.070 0.008 Mosaic spread New 0.557 S.D. 0.007 Reciprocal cell parameters 0.019167 0.019167 0.011986 90.000 90.000 60.000 Real cell parameters 92.885 92.885 128.633 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009790 -0.513055 0.263947 0.816765 0.010246 -0.005604 0.006528 0.534555 -0.646246 0.544626 0.012872 0.018322 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_038.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_038.osc Filename: ../images/original/mpr17_038.osc ************************************************ Processing Image 38 Phi 37.00 to 38.00 ************************************************ 1900 Reflections generated: 228 Fully recorded 1672 Partials 56 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1301 183 55 THERE ARE 2028 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 263 Fulls and partials to be measured Final rms residual: 0.024mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 0.9862 147.93 1.0335 18 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0121 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9862 147.93 1.0335 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0076 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0069 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0068 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.008 0.011mm Background residual= 1.9 (peak scaled to 255) -0-1-0-1-0-0-1-1-1-1-1-1-1-1-0-0-0-0-0 -0-1-0-0-1-1-1-0-0-1-1-1-1-1-0-0-0-0-1 -1-1-1-1-0-1-0-1-1-1-1-1-1-0-0-0-0-1-0 -1-1-1-0-0-1-1-1-1-1-1-1-1-0-1-1-0-1-1 -1-0-1-1-1-1-1*1*2*2*2*1-1-1-0-1-0-1-1 -1-1-1-1-1*1*2 2 4 4 4 3*2*1-1-1-0-1-0 -0-1-1-1-1*2 3 6 8 A 9 7 4*2-1-1-0-0-1 -1-1-1-1*1 2 5 A F J H C 5 3-1-1-1-1-1 -1-1-1-1-1 3 6 D L T Q H 7 3*1-1-0-1-1 -1-1-1-1*2 3 6 E Q Z U I 7 3*1-1-0-1-0 -1-1-1-1*2 2 6 D O U P F 5 2-1-1-0-1-0 -0-0*0-1-1 2 4 9 G H G 8 3 2*1-1-1-0-0 -1-0-0-1-1*2 3 5 9 7 6 4 2-1-1-1-0-0-0 -1-0-0-1-1-1*2 2 3 3 3 2*1-1-0-1-1-0-0 -1-0-1-1-1-1*1*1-1*2*2-1-1-1-0-1-0-1-1 -1-1-0-1-1-1-1-1-1-1-1-1-1-1-0-0-1-1-0 -0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-0-0-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-0-0-1-0 -1-0-1-1-0-1-1-1-1-0-0-0-1-1-1-1-0-0-1 Refinement using reflections over entire image ONLY 4 spots found in bin 4 Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9862 147.94 1.0335 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0040 MAX. No. of Active Reflections= 42 1798 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.567069 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.07 0.01 Reciprocal cell dimensions: 0.019167 0.019167 0.011986 90.00 90.00 60.00 Total number of reflections = 883 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00050016 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 -0.014 0.002 0.019157 0.011988 Shifts -0.001 0.001 0.000000 0.000000 New -0.004 -0.015 0.003 0.019158 0.011988 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.554 Shifts -0.002 New 0.553 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.103 -0.080 0.011 Mosaic spread New 0.553 S.D. 0.008 Reciprocal cell parameters 0.019158 0.019158 0.011988 90.000 90.000 60.000 Real cell parameters 92.930 92.930 128.615 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009829 -0.000535 0.009791 -0.513055 0.263947 0.816765 0.010241 -0.005601 0.006529 0.534555 -0.646246 0.544626 0.012866 0.018313 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_039.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_039.osc Filename: ../images/original/mpr17_039.osc ************************************************ Processing Image 39 Phi 38.00 to 39.00 ************************************************ 1894 Reflections generated: 260 Fully recorded 1634 Partials 49 Overlapped reflections 43 Too wide in phi Number of partials extending over 2 to 4 images 1264 188 64 THERE ARE 2023 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 269 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9869 148.04 1.0327 7 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0050 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9871 148.06 1.0326 8 -13 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0015 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.13 0.9872 148.08 1.0325 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: 0.0037 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.007 0.022mm Background residual= 1.2 (peak scaled to 255) *0-0-0-0-1-0-1-0-0-1-1-1-1-0-0-1-0-1-0 -0-1-0-1-1-1-1-1-1-1-1-0-0-0-1-1-1-1-1 -0-1-0-1-1-1-1-1-1-1-1-1-1-1-1-1*0-0-1 -0-0-0-0-1-1-0-1-1*2-1-1-1-0-0-1-0-1-0 -0-0-0-1-0-1*1*1*1*2*1*1-0-1-0-0-0-1-1 -1-1-1-1-1-1*2 2 3 4 3 3*1-1-1-1-1-1-1 -0-0-0-1-1*2 3 5 7 A 7 6 2*1-1-1-0-1-1 -0-0-0-1-1 2 4 A F K G C 4 2-1-1-0-0-0 -0-0-1-1*1 2 5 D N V P H 6 2*1-1-1-1-1 -0-0-1-1*1 2 5 D R Z V I 6 2-1-1-1-1-0 -0-1-1-1*1 2 4 A N S R E 5 2*1-1-1-1-1 -0-1-1-1*1 1 3 7 E E F 6 3 1*1-1-1-0-1 -0-0-1-1-1-1 2 4 6 5 5 2 1-1*1-1-1-0-0 -0-0-0-1-1*1*1 2 2 2 2 1-0-1-1*1-0-1-1 -0-1-1-0-1-1*1*1*1-1-1-1-1-0-0-1-1-1-0 -1-0-1-0-1-1-1-1-1-1-0-1-0-1-0-0-0-0-0 -0-1-0-1-1-1-1-1-1-1-1-0-0-0-1-1-0-0-1 -1-0-0-1-1-1-0-1-1-1-1-0-1-1-0-0-0-0-0 -0-0-0-1-0-1-1-1-0-0-1-0-1-0-1-1-0-1-1 Refinement using reflections over entire image ONLY 4 spots found in bin 6 Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.12 0.9869 148.04 1.0327 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.04 CCOM: -0.0020 MAX. No. of Active Reflections= 40 1802 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.568387 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.08 0.01 Reciprocal cell dimensions: 0.019158 0.019158 0.011988 90.00 90.00 60.00 Total number of reflections = 871 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00049823 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.001 0.002 0.019158 0.011988 Shifts -0.001 0.001 0.000000 0.000001 New -0.002 -0.001 0.003 0.019159 0.011989 S.D. 0.005 0.005 0.000005 0.000002 Mosaic spread Old 0.552 Shifts -0.001 New 0.551 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.105 -0.079 0.014 Mosaic spread New 0.551 S.D. 0.008 Reciprocal cell parameters 0.019159 0.019159 0.011989 90.000 90.000 60.000 Real cell parameters 92.925 92.925 128.605 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009829 -0.000535 0.009792 -0.513055 0.263947 0.816765 0.010241 -0.005602 0.006529 0.534555 -0.646246 0.544626 0.012867 0.018313 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_040.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_040.osc Filename: ../images/original/mpr17_040.osc ************************************************ Processing Image 40 Phi 39.00 to 40.00 ************************************************ 1945 Reflections generated: 244 Fully recorded 1701 Partials 41 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1338 186 66 THERE ARE 2078 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 290 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.07 0.9865 147.98 1.0330 11 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0020 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.00 1.0327 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0011 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.10 0.9867 148.01 1.0327 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 10 Fulls to be measured 10 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.017 0.008mm Background residual= 2.0 (peak scaled to 255) -1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 -1-1-0-1-1-0-1-1-1-0-1-1-1-0-0-1-1-0-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-0-1-1 -1-1-1-1-1-1-1-1-1-0-1-1-1-1-1-1-1-1-0 -1-1-1-1-1-1-0-1*2-1-1-2-1-1-1-1-1-1-0 -1-1-0-0-1-1-1 2 3 3 3 2-2-1-1-0-1-1-1 -1-1-1-1-1-1 2 4 7 9 7 5 3-2-1-1-1*0-1 -1-0-1-1-1 2 3 8 D I G C 5 3-1-1-1-1-0 -1-1-1-1-1 2 5 B L T P I 6 2*2-1-1-1-1 -1-1-1-1*2 2 6 D P Z X K 7 2-1-1-1-1-1 -1-1-1-1-2 2 5 B M U T G 6 2-1-1-1-1-1 -1-1-1-1-1 2 3 8 F H G 8 4 2-1-1-1-1-1 -1-1-1-1-1-1 2 4 6 6 6 3 1-1-1-1-1-1-1 -1-1-1-1-1*2*2 2 3 2 2 2-1-1-1-1-1-1-1 -1-1-1-1-1-1-2-1-1-1-1-1-1-1-1-1-1-1-1 -1-0-1-0-0-0-1-1-1-1-1-1-1-1-1-1-1-0-0 -1-0-1-0-1-1-1-1-2-1-1-1-1-1-1-1-1-0-1 -1-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 -1-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9868 148.02 1.0327 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: -0.0006 MAX. No. of Active Reflections= 42 1862 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.569384 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.08 0.01 Reciprocal cell dimensions: 0.019159 0.019159 0.011989 90.00 90.00 60.00 Total number of reflections = 872 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00050247 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.010 -0.005 0.019163 0.011985 Shifts 0.000 0.000 0.000000 0.000000 New -0.001 0.010 -0.005 0.019163 0.011985 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.547 Shifts 0.000 New 0.547 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.099 -0.071 0.009 Mosaic spread New 0.547 S.D. 0.008 Reciprocal cell parameters 0.019163 0.019163 0.011985 90.000 90.000 60.000 Real cell parameters 92.904 92.904 128.642 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000535 0.009789 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006527 0.534555 -0.646246 0.544627 0.012870 0.018318 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_041.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_041.osc Filename: ../images/original/mpr17_041.osc ************************************************ Processing Image 41 Phi 40.00 to 41.00 ************************************************ 1963 Reflections generated: 239 Fully recorded 1724 Partials 48 Overlapped reflections 40 Too wide in phi Number of partials extending over 2 to 4 images 1367 181 59 THERE ARE 2092 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 316 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9864 147.95 1.0332 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0020 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9863 147.94 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0018 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9863 147.94 1.0333 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0018 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9862 147.93 1.0334 17 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0008 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.031 0.005mm Background residual= 1.2 (peak scaled to 255) -0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-1-0-0-0 -0-0-0-0-0-0-0-1-1-0-0-0-1-1-0-0-0-0-0 -0-0-0-0-0-1-0-1-1-0-0-0-0-0-0-0-0-1-0 -0-1-0-0-0-1-0-0-1-0-0-1-1-0-0-0-0-0-0 -0-1-0-0-0-0-1-1*1*1*1*1-1-0-0-0-0-0-0 -0-0-1-0-0-1*1 1 2 3 2 2*1-1-0-0-0-1-0 -1-0-1-1-1-1 2 3 5 8 6 6 3*1-1-1-0-0-1 -0-1-1-0*1 1 2 6 C H F C 5 2*1-0-1-0-1 -0-0-0-0*1 2 4 A K S Q J 7 2-1-0-0-0-0 -0-0-1-1*1 2 4 A O Z Z M 8 2-0-1-0-1-0 -0-1-1-1-1 2 3 9 M V V H 6 2*1-1-1-1-0 -0-0-1*1-1 1 3 6 D H H 9 3 1-1-1-0-1-1 -0-0-0-1-1-1 2 3 5 6 6 3 2-1-1-1-0-1-0 -0-0-0-1-1-1*1 1 2 2 2 1-1-0-0-1-0-0-1 -0-0-1-1-1-1-1*1*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-1*1-1-1-1-0-0-0-1-0-0-0 -0-0-1-1-0-0-1-0-1-1-1-0-0-1-0-0-0-0-0 -0-1-1-1-0-0-0-1-1-1-0-1-0-0-0-0-1-0-1 -0-1-0-0-1-0-0-1-1-0-1-0-0-0-0-0-1-0-1 Refinement using reflections over entire image Final rms residual: 0.050mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9862 147.94 1.0334 17 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.04 CCOM: 0.0039 MAX. No. of Active Reflections= 44 1875 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.569846 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.07 0.01 Reciprocal cell dimensions: 0.019163 0.019163 0.011985 90.00 90.00 60.00 Total number of reflections = 888 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00047756 Rms Resid = 0.043 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.004 0.006 0.004 0.019166 0.011986 Shifts 0.000 0.000 0.000000 0.000000 New 0.004 0.005 0.004 0.019165 0.011987 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.546 Shifts -0.001 New 0.546 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.092 -0.069 0.012 Mosaic spread New 0.546 S.D. 0.007 Reciprocal cell parameters 0.019165 0.019165 0.011987 90.000 90.000 60.000 Real cell parameters 92.893 92.893 128.628 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009790 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006528 0.534555 -0.646246 0.544627 0.012871 0.018320 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_042.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_042.osc Filename: ../images/original/mpr17_042.osc ************************************************ Processing Image 42 Phi 41.00 to 42.00 ************************************************ 1899 Reflections generated: 227 Fully recorded 1672 Partials 37 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1317 178 60 THERE ARE 2020 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 244 Fulls and partials to be measured Final rms residual: 0.021mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9862 147.93 1.0334 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: -0.0149 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9862 147.92 1.0335 13 -5 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0125 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9862 147.93 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0116 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.022mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9862 147.94 1.0334 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0113 10 Fulls to be measured 10 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.025 0.010mm Background residual= 1.1 (peak scaled to 255) -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-1-0-0 -0-0-0-0-0-1-0-0-0-0-0-0-0-0-1-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-1 -0-0-0-0-0-0-1*1-0-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-0-0-0*1 2 2 3 3 2*1-1-0-0-0-0-1 -0-0-1-0-0-1 2 4 7 7 8 5 3*1*1-0-0-0-0 -1-0-0-0-1 1 3 7 D G H C 6 2*1-0-0-0-0 -0-0-1-0-1 1 4 A K R R I 7 2-1-0-0-0-0 -0-0-0-1-1 2 4 B N Z X K 7 2-1-1-0-0-0 -0-0-1-1*1 2 4 B L W R H 6 2*1-0-0-0-1 -0-0-0-0*1 1 3 7 C I E 9 3 1-1-0-0-0-0 -0-0-0-1-1*1 2 4 5 7 5 3 1*1-0-0-0-0-0 -0-0-1-0-1-0*1 2 2 2 1 1*1-1-1-0-0-0-0 -0-0-0-1-1-1-1*1*1*1*1*1-1-1-0-1-0-0-0 -0-0-0-0-0-0-0-1-1*1-1-0-0-1-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-1-0-0-0-1-0-0-0-0-0 -0-0-0-1-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9862 147.94 1.0335 15 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0065 MAX. No. of Active Reflections= 40 1820 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.570150 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.07 0.01 Reciprocal cell dimensions: 0.019165 0.019165 0.011987 90.00 90.00 60.00 Total number of reflections = 906 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00047951 Rms Resid = 0.043 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 0.002 -0.007 0.019164 0.011985 Shifts -0.001 -0.001 0.000000 0.000000 New -0.007 0.002 -0.008 0.019164 0.011985 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.548 Shifts -0.001 New 0.547 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.096 -0.063 0.005 Mosaic spread New 0.547 S.D. 0.007 Reciprocal cell parameters 0.019164 0.019164 0.011985 90.000 90.000 60.000 Real cell parameters 92.900 92.900 128.645 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000535 0.009789 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006527 0.534555 -0.646246 0.544627 0.012870 0.018318 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_043.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_043.osc Filename: ../images/original/mpr17_043.osc ************************************************ Processing Image 43 Phi 42.00 to 43.00 ************************************************ 1918 Reflections generated: 243 Fully recorded 1675 Partials 43 Overlapped reflections 39 Too wide in phi Number of partials extending over 2 to 4 images 1309 196 57 THERE ARE 2048 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 265 Fulls and partials to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.94 1.0335 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0089 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9863 147.95 1.0334 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: 0.0105 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.009 0.035mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0-0-0 -0-0*0-0-0*1*1*1*1*1*1*1-0*1-0-0-0-0-0 -0-0-0-0*1*1*1 3 3 4 2 2*1-0*1-0-0-0-0 -0-0-0-0*1*1 3 7 8 B 7 5 2*1-0-0-0-0-0 -0-0-0-0*1 2 4 C H L F 9 3 1-0-0-0-0-0 -0-0-0-0*1 2 6 F P W N D 4 1*1-0-0-0-0 -0-0-0-0*1 2 5 F T Z S D 4 1*1-0-0-0-0 -0-0-0*1*1 1 4 B N P M A 3 1-0-0-0-0-0 -0-0-0-0*1 1 2 5 B C B 6 2 1-0-0-0-0-0 -0-0-0-0-0*1 1 2 4 5 4 3 1*1-0-0-0-0-0 -0-0-0-0-0*1*1 1 1 2 1 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 2 Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9865 147.97 1.0332 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0102 MAX. No. of Active Reflections= 42 1836 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.570587 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.06 0.00 Reciprocal cell dimensions: 0.019164 0.019164 0.011985 90.00 90.00 60.00 Total number of reflections = 914 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 51 Sum of (RO-RC)/D*)**2 = 0.00048265 Rms Resid = 0.043 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.010 -0.006 0.006 0.019165 0.011986 Shifts 0.000 0.001 0.000000 0.000000 New -0.010 -0.006 0.006 0.019165 0.011986 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.546 Shifts 0.000 New 0.546 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.108 -0.061 0.011 Mosaic spread New 0.546 S.D. 0.007 Reciprocal cell parameters 0.019165 0.019165 0.011986 90.000 90.000 60.000 Real cell parameters 92.896 92.896 128.634 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009790 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006528 0.534555 -0.646246 0.544627 0.012871 0.018319 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_044.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_044.osc Filename: ../images/original/mpr17_044.osc ************************************************ Processing Image 44 Phi 43.00 to 44.00 ************************************************ 1951 Reflections generated: 228 Fully recorded 1723 Partials 35 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1358 206 52 THERE ARE 2072 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 147.99 1.0332 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0097 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.07 0.9869 148.04 1.0327 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0153 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0322 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0231 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.11 0.9874 148.11 1.0321 18 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0233 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.000 0.011mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0*1 2 2 3 2 2*1*1-0-0-0-0-0 -0-0-0-1-0*1 2 4 6 7 6 4 2*1-0-0-0-0-0 -0-0-0-0*1 1 3 8 E G F 9 4 1*1-0-0-0-0 -0-0-0-1*1 2 5 C L R O E 5 2*1-0-0-0-0 -0-0-0-0*1 2 5 E P Z U G 5 1*1-0-0-0-0 -0-0-0-0*1 2 5 C N V P D 4 1*1-0-0-0-0 -0*0-0-0-0 1 3 7 E G C 6 2 1-0-0-0-0-0 -0-0-0-0-1*1 2 3 6 5 4 2 1-0-0-0-0-0-0 -1-1*1-1*1*1*1 2 2 2 2 1-1-0-0-0-0-0-0 *1*1*2*1*1-1*1*1*1*1*1-0-0-0-0-0-0-0-0 *1*2*3*2*3*1*1-1-0*1-0-0-0-0-0-0-0-0-0 *2*2*4*4*4*2*1-0-0-0-0-0-0-0-0-0-0-0-0 *2*3*4*4*4*3*1*1-0-0-0-0-0-0*0-0-0-0-0 *1*3*4*4*3*2*1-1-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.07 0.9869 148.04 1.0327 17 -12 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0120 MAX. No. of Active Reflections= 41 1871 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.570837 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.11 -0.06 0.01 Reciprocal cell dimensions: 0.019165 0.019165 0.011986 90.00 90.00 60.00 Total number of reflections = 882 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00050898 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.012 0.008 -0.004 0.019163 0.011986 Shifts 0.000 0.001 0.000000 0.000000 New 0.012 0.008 -0.003 0.019163 0.011986 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.556 Shifts -0.001 New 0.555 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.094 -0.064 0.008 Mosaic spread New 0.555 S.D. 0.008 Reciprocal cell parameters 0.019163 0.019163 0.011986 90.000 90.000 60.000 Real cell parameters 92.902 92.902 128.631 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000535 0.009790 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006528 0.534555 -0.646246 0.544627 0.012870 0.018318 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_045.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_045.osc Filename: ../images/original/mpr17_045.osc ************************************************ Processing Image 45 Phi 44.00 to 45.00 ************************************************ 1971 Reflections generated: 219 Fully recorded 1752 Partials 33 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1360 227 54 THERE ARE 2081 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 292 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9865 147.98 1.0332 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0031 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.98 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9866 147.99 1.0331 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0023 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.014 -0.003mm Background residual= 1.4 (peak scaled to 255) -0-0-0-1-1-1-0-0-0-1-0-1-0-1-0-0-0-0-1 -0-0-0-0-0-1-1-0-1-0-0-0-0-1-0-0-0-1-0 -1-0-0-0-0-1-1-1-0-0-0-0-1-0-1-1-0-1-1 -0-0-1-0-1-0-1-1*1-1-1-1-1-1-1-1-0-0-1 -0-0-1-0-0-1-1-1*1*1*1*1-1-0-1-1-0-0-0 -0-1-1-0-1*1*1 2 3 3 2 2*1-0-1-1-1-0-1 -0-0-1-0-1*2 2 4 6 7 6 4 2-1-1-1-0-0-1 -0-0-0-1-1 2 4 8 D G D 8 3 2-0-1-0-0-0 -0-0-0-1-1 2 6 D M R L C 4 1*1-1-0-1-1 -0-1-1-0-1 3 6 G R Z R E 4 2-1-1-1-0-1 -1-0-0-1*1 2 5 E R W P B 4 1-1-1-1-0-0 -0-0-1-1-1 2 4 9 H H F 6 3 1-1-0-1-0-0 -0-0-0-1-1-1 2 4 7 7 6 2 2-1-1-1-0-0-0 -1-1-0-0-0-1*1 2 2 2 2 1-1-0-1-0-1-0-0 -0-0-0-1-0*1-1*1*1-1-1-1-0-0-0-1-1-1-0 -0-0-0-1-0-1-0*1-1-1-1-1-0-1-0-0-0-0-0 -0-1-0-1-1-1-0-1-0-0-0-0-0-1-1-0-0-0-0 -0-0-0-0-0-1-1-0-0-1-0-0-0-0-0-1-0-0-0 -0-0-0-0-1-0-0-0-0-1-1-1-1-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 7 Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.09 0.9866 147.98 1.0330 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.05 CCOM: 0.0024 MAX. No. of Active Reflections= 45 1887 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.571995 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.06 0.01 Reciprocal cell dimensions: 0.019163 0.019163 0.011986 90.00 90.00 60.00 Total number of reflections = 931 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 40 Sum of (RO-RC)/D*)**2 = 0.00057918 Rms Resid = 0.046 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 -0.010 0.008 0.019155 0.011984 Shifts -0.001 0.001 0.000000 0.000000 New 0.002 -0.010 0.009 0.019155 0.011985 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.562 Shifts -0.002 New 0.560 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.099 -0.073 0.017 Mosaic spread New 0.560 S.D. 0.008 Reciprocal cell parameters 0.019155 0.019155 0.011985 90.000 90.000 60.000 Real cell parameters 92.944 92.944 128.649 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009789 -0.513055 0.263947 0.816765 0.010239 -0.005601 0.006527 0.534555 -0.646246 0.544627 0.012864 0.018310 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_046.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_046.osc Filename: ../images/original/mpr17_046.osc ************************************************ Processing Image 46 Phi 45.00 to 46.00 ************************************************ 1987 Reflections generated: 243 Fully recorded 1744 Partials 38 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1346 220 64 THERE ARE 2111 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 323 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9870 148.04 1.0331 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0134 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9872 148.08 1.0330 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0085 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9873 148.10 1.0329 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0099 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.006 -0.014mm Background residual= 1.6 (peak scaled to 255) -0-0-1-1-0-1-0-1-1-0-1-0-0-1-0-0-0-0-0 -0-0-1-1-0-0-0-1-0-0-1-0-1-1-0-1-1-0-1 -1-1-1-1-1-1-1-0-0-0-1-1-1-0-0-0-1-0-0 -0-0-0-0-1-0-1-1-1-1-1-0-1-0-1-1-1-1-0 -0-0-1-0-1-1-1*1*1*1*2-1-1-1-1-0-0-0-0 -0-0-1-1-1-1*2 2 3 3 3 2*2-1-1-1-1-0-0 -1-1-1-1-1-1 3 4 7 7 7 5 3*2*1-1-1-0-1 -1-1-1-1*1 2 4 7 E G F A 5 2*1-1-1-0-1 -1-1-1-1*1 2 6 C L R P G 7 2-1-1-1-0-1 -1-1-1-1*2 3 7 E Q Z V J 7 3*1-1-1-0-1 -1-1-1-1*2 3 7 E Q X S H 6 2-1-1-0-1-0 -1-1-1-1*1 2 5 A I L I A 5 2-1-0-1-1-0 -0-1-0-0-1*1 3 6 9 A 8 5 3*1-1-1-1-0-0 -1-0-0-0-1*1*2 3 4 4 3 2*2-1-1-1-1-0-0 -0-1-0-1-1-1*2*2*2*2*1-1*1-1-0-0-0-0-0 -0-1-1-0-1-1-1-1-1-1-1-0-1-0-1-1-1-0-0 -1-0-0-1-1-0-1-1-1-1-1-1-1-1-0-0-1-0-0 -1-0-0-0-0-1-1-1-1-0-1-1-1-0-1-0-0-0-0 -0-0-0-1-1-1-1-0-1-0-1-1-1-0-0-0-1-1-0 Refinement using reflections over entire image Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.08 0.9871 148.06 1.0330 14 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0154 MAX. No. of Active Reflections= 41 1897 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.573543 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.07 0.02 Reciprocal cell dimensions: 0.019155 0.019155 0.011985 90.00 90.00 60.00 Total number of reflections = 927 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 39 Sum of (RO-RC)/D*)**2 = 0.00059916 Rms Resid = 0.047 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.015 0.005 -0.008 0.019151 0.011983 Shifts 0.000 0.000 0.000000 0.000000 New -0.015 0.005 -0.009 0.019150 0.011983 S.D. 0.005 0.005 0.000005 0.000002 Mosaic spread Old 0.558 Shifts -0.001 New 0.558 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.106 -0.058 0.009 Mosaic spread New 0.558 S.D. 0.008 Reciprocal cell parameters 0.019150 0.019150 0.011983 90.000 90.000 60.000 Real cell parameters 92.965 92.965 128.665 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009825 -0.000535 0.009787 -0.513055 0.263947 0.816765 0.010237 -0.005599 0.006526 0.534555 -0.646246 0.544627 0.012861 0.018306 0.002282 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_047.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_047.osc Filename: ../images/original/mpr17_047.osc ************************************************ Processing Image 47 Phi 46.00 to 47.00 ************************************************ 1916 Reflections generated: 242 Fully recorded 1674 Partials 39 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1284 218 64 THERE ARE 2043 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 275 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.08 0.9869 148.04 1.0329 11 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0093 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0127 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9866 147.99 1.0332 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.03 CCOM: 0.0123 7 Fulls to be measured 7 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.019 -0.013mm Background residual= 1.4 (peak scaled to 255) -1-1-0-1-1-1-0-1-1-0-0-1-1-1-1-1-1-1-1 -1-1-1-1-1-1-1-0-0-1-1-0-1-1-1-1-1-1-1 -1-0-0-1-0-1-1-0-1-0-1-1-1-1-1-1-1-1-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-1-1 -1-0-1-1-1-1-1-1-1*1-1-1*2-1-0-0-1-1-1 -1-1-1-1-1-1*2 2 2 3 2 2*1-1-1-0-0-1-1 -1-1-1-1-1*1 2 4 5 6 5 4 2*1-1-1-1-1-1 -0-1-1-1*1 2 4 9 D F B 8 4 2-1*0-1-1-1 -1-1-1-1*1 3 6 D L P L C 4 2-1-1-1-1-1 -0-1-1-1*1 3 7 G S Z Q E 5 2-1-1-1-1-0 -0-1-1-1*2 3 7 G S X P C 4 2-1-1-1-1-1 -1-1-0-1-1 3 5 B J J F 7 3 1-1-1-0-1-1 -1-1-1-1-1*2 3 6 7 7 5 3 2-1-1-1-0-1-1 -1-1-1-1-1*2*2 2 3 2 2 1-1-1-1-1-1-1-1 -1-0-1-0-1-1*1*1*1-1-1-1-1-1-1-1-1-1-1 -0-1-0-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-0 -0-0-1-1-1-1-0-1-1-1-1-1-1-1-1-1-1-1-1 -1-1-1*0-1-1-1-1-1-1-1-1-1-0-1-1-1-1-0 -0-0-1-1-0-1-1-1-1-1-1-1-1-0-1-1-1-1-0 Refinement using reflections over entire image ONLY 4 spots found in bin 6 Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9867 148.01 1.0331 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0013 MAX. No. of Active Reflections= 40 1833 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.574753 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.11 -0.06 0.01 Reciprocal cell dimensions: 0.019150 0.019150 0.011983 90.00 90.00 60.00 Total number of reflections = 943 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 56 Sum of (RO-RC)/D*)**2 = 0.00045816 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.006 0.002 0.019164 0.011984 Shifts 0.000 0.000 0.000000 0.000000 New -0.001 0.006 0.002 0.019164 0.011984 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.534 Shifts -0.001 New 0.533 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.103 -0.053 0.010 Mosaic spread New 0.533 S.D. 0.007 Reciprocal cell parameters 0.019164 0.019164 0.011984 90.000 90.000 60.000 Real cell parameters 92.899 92.899 128.654 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000536 0.009788 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006527 0.534555 -0.646246 0.544627 0.012870 0.018319 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_048.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_048.osc Filename: ../images/original/mpr17_048.osc ************************************************ Processing Image 48 Phi 47.00 to 48.00 ************************************************ 1875 Reflections generated: 254 Fully recorded 1621 Partials 37 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1254 199 57 THERE ARE 1998 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 260 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9863 147.94 1.0335 15 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0022 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0041 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9862 147.93 1.0335 15 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0042 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.011 -0.005mm Background residual= 2.0 (peak scaled to 255) -1-1-1-0-1-1-1-1-1-1-1-1-1-0-1-1-0-1-1 -1-1-1-1-1-1-1-1-1-1-1-1-0-1-0-1-0-0-0 -1-1-1-1-1-1-1-1-1-1-1-1-0-0-1-1-1-0-1 -1-0-1-1-1*2-1-1-1*2-1-1-1-1-1-1-1-0-1 -1-1-1-1-1-1*2*2*2*2*2*2-1-1-1-1-1-0-0 -1-1-1-1-1*2*2 3 4 4 3 2*2-1-1-1-1-0-1 -0-1-1-1-1*2 3 5 8 9 7 6 3*2-1-1-1-0-0 -1-1-1-1-1 2 5 A F H E A 4 2-1-1-1*0-1 -1-1-1-1*2 3 6 F N S N E 5 2-1-1-1-0-1 -1-1-1-1*2 3 7 H T Z S G 5 2-1-1-1-1*2 -0-1-1-1-1 3 7 G S X P D 5 2*2-1-1-1-1 -1-1-1-1-1 2 5 B J K G 8 4 2-1-1-1-0-1 -1-1-1-1*2*2 4 6 A 9 8 4 3*2-1-1-1-0-1 -1-1-1-1-1-1*2 3 4 3 3 2-1-1-1-1-1-1-1 -0-0-1-1-1-1*2*2*2-1*2-1-1-1-1-0-0-1-1 -1-0-1-1-0-1-1-1-1-1-1-1*0-1-1-1-0-1-1 -1-0-1-0-1-0-0-1-1-1-1-1-1-1-1-1-1-1-1 -1-0-1-1-1-0-1-0-1-1-1-1-1-1-0-1-1-1-1 -1-0-0-0-1-1-1-1-1-1-1-0-1-0-0-0-1-1-1 Refinement using reflections over entire image Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9866 147.98 1.0334 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0042 MAX. No. of Active Reflections= 41 1793 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.573218 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.05 0.01 Reciprocal cell dimensions: 0.019164 0.019164 0.011984 90.00 90.00 60.00 Total number of reflections = 873 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 47 Sum of (RO-RC)/D*)**2 = 0.00044184 Rms Resid = 0.042 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.004 0.011 -0.003 0.019167 0.011987 Shifts 0.001 -0.001 0.000000 0.000000 New 0.004 0.012 -0.005 0.019168 0.011986 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.530 Shifts -0.001 New 0.528 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.091 -0.048 0.006 Mosaic spread New 0.528 S.D. 0.007 Reciprocal cell parameters 0.019168 0.019168 0.011986 90.000 90.000 60.000 Real cell parameters 92.882 92.882 128.629 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009790 -0.513055 0.263947 0.816765 0.010246 -0.005604 0.006528 0.534555 -0.646246 0.544627 0.012873 0.018322 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1959 Reflections generated: 264 Fully recorded 1695 Partials 40 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1345 178 49 THERE ARE 2079 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 37 Phi 36.00 to 37.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 3.2 -0.003 -0.007 611 1.80 1.87 1326.8 10.4 0 1 927 0.979 2 6 63 63 136 21 19 2.0 0.013 -0.012 1127 0.67 -0.10 1443.9 8.5 52 0 763 0.983 3 6 63 136 193 21 21 4.7 0.015 -0.010 621 1.48 -1.99 1364.1 16.1 52 0 994 0.974 4 63 136 6 63 19 21 1.5 -0.004 0.000 2176 -0.05 0.72 1427.9 7.7 0 22299 0.986 5 63 136 63 136 19 19 0.6 0.003 -0.003 2093 -0.26 0.46 1392.0 5.1 0 42 403 1.000 6 63 136 136 193 19 21 1.4 -0.006 -0.010 2355 -0.11 -0.58 1450.5 7.0 0 12259 0.995 7 136 193 6 63 21 21 3.0 -0.007 -0.001 585 -1.66 1.72 1307.2 12.3 0 0 973 0.969 8 136 193 63 136 21 19 2.1 -0.008 -0.001 1092 -1.07 0.45 1412.8 7.8 54 2 823 0.986 9 136 193 136 193 21 21 4.7 -0.021 -0.022 727 -1.87 -2.21 1339.1 23.6 32 0 837 0.969 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 611 RMSBG 3.2 Profile factor 0.49 -]-]-0-0-0-0-0-1-1-0-0-]-0-]-]-0-]-0-]-]-] -0-0-0-0-0-]-1-0-0-0-0-0-0-0-]-]-]-0-]-0-] -0-]-]-]-0-1-0-0-1-1-0-0-0-0-0-]-]-]-0-]-] -0-0-0-1-0-1-0-0-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-]-0-]-0-0-1 1 2 2 1 1-1-1-0-1-0-0-]-] -0-0-0-0-0-1-0 2 2 3 3 3 3 2-2-1-0-0-0-0-0 -0-]-0-0-1-0 2 3 4 5 6 6 6 4 2-1-1-0-0-0-] -0-0-1-0-1 1 2 4 7 A C C A 7 4 1-0-0-]-]-0 -]-0-0-0-1 2 4 7 C I L K G A 5 2-0-0-0-0-] -0-0-0-0-1 3 5 9 H Q U S L D 5 2-0-1-1-0-0 -0-1-0-0-1 3 5 B K V Z X O D 5 2-1-1-0-0-0 -0-0-0-0-1 3 5 C K U Y U K A 4 2-1-0-1-0-1 -0-0-]-0-0 2 5 A H O Q L D 6 3 2-1-1-0-0-0 -0-]-]-0-0 2 3 7 C G G C 7 3 2 1-1-1-0-0-0 -]-]-0-0-0-1 2 4 7 9 8 6 3 2 1-0-0-0-1-0-0 -0-]-0-0-0-1-1 2 3 4 3 2 1 1-1-0-0-]-0-0-0 -0-]-0-0-0-0-1-1 1 2 2 1 0-0-1-0-0-0-0-0-0 -]-0-0-0-]-1-0-1-0-1-1-0-1-0-1-0-0-]-0-0-] -]-]-0-0-0-0-0-0-]-1-0-0-0-1-0-0-1-0-]-0-0 -]-]-0-0-0-]-0-0-1-0-0-1-1-0-0-1-0-0-]-]-] -]-]-]-]-0-]-]-0-0-0-1-1-0-0-0-]-0-0-0-0-0 Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1127 RMSBG 2.0 Profile factor 0.48 *0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-] *0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0*0*0*0*0*0*0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0 1 2 2 4 4 4 4 3 1-1-0-0-0-0-0 -0-0-0-0-0 1 1 3 5 8 9 A 8 6 3 1-0-0-0-0-0 -0-0-0-0-0 1 2 5 A F I I E 9 5 2-1-0-0-0-0 -0-0-0-0-0 1 3 8 F N T S L C 6 2-1-0-0-0-0 -0-0-0-0-0 2 4 9 I S Z X O D 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 H R W U K B 4 2-1-0-0-0-] -0-0-0-0-1 2 4 8 E K N J D 6 3 1-0-0-0-0-0 -0-0-0-0-0 1 3 5 9 C C A 6 3 1 1-0-0-0-0-0 -0-0-0-0-0-1 2 3 5 6 6 4 3 1 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 2 1 1-0-0-0-0-0-0-] -]-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-1-0-1-0*0*0*0*0*0*0*0-0 -]-0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0 -0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*]*0*] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 621 RMSBG 4.7 Profile factor 0.44 *]*]*0*0*0*0*]*0*0*1-0-0-0-0-0-]-0-0-1-0-1 *]*]*0*0*]*0*0*0*0-0-0-0-0-1-0-0-1-0-0-0-0 -0*0*]*0*]*0*0*0-0-0-0-1-0-1-1-0-1-0-0-0-0 -]-0-]-]-0-0-0-1-1-0-1-1-0-1-1-1-1-0-0-0-0 -]-0-]-]-]-0-0 0 1 1 1 1 1 1-2-1-1-1-0-0-0 -]-]-0-]-]-0 1 1 2 2 2 3 2 2 1-0-1-0-]-0-0 -]-0-]-]-0 1 1 3 4 6 6 6 5 3 3 1-0-0-0-0-] -]-0-]-] 1 1 2 5 8 B C B 9 6 4 2 2-1-0-0-0 -]-0-]-0 1 1 4 7 D J M K F 9 5 3 2-0-0-]-0 -]-]-0-0 1 2 4 9 G Q V U M D 7 4 2-1-0-0-0 -]-0-0-0 1 3 5 A I S Z Y P F 7 3 1-1-0-0-] -0-]-0-1 1 3 5 A H Q W U M D 6 3 1-0-0-0-] -]-0-0-0 1 2 5 8 E K N L G 9 5 3 1-0-0-0-] -0-0-0-1 1 2 4 6 A D E C 9 5 3 1 1-1-0-]-0 -]-0-0-0-1 2 3 4 6 7 7 6 4 3 1 1-0-0-0-]-] -]-0-1-1-0-2 2 2 4 4 3 3 2 1 0-0-0-]-]-]-] -0-]-0-2-1-1-1 2 2 2 2 1 1 0-0-0-]-0-]-]-] -]-0-0-1-1-2-2-1-1-1-0-0-0-0-]-]-0-0-]-]-] -]-0-1-2-2-2-1-1-0-0-0-0-0*]*]*]*]*]*]*]-] -]-]-0-1-2-1-1-0-0-0-0-]*]*]*]*]*0*]*]*]*] -]-]-0-0-1-1-1-]-]-0-]*0*]*0*]*]*]*]*]*]*] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2176 RMSBG 1.5 Profile factor 0.46 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 5 6 5 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 A C A 7 3 1-0-0-0-0-0 -0-0-0-0 1 2 6 C I K I C 5 2 1-0-0-0-0 -0-0-0-0 1 3 7 G Q T Q H 7 2 1-0-0-0-0 -0-0-0-1 1 3 8 I U Z V J 7 2 1-0-0-0-0 -0-0-0-0 1 2 6 G T Y U H 6 2 1-0-0-0-0 -0-0-0-0 1 2 4 B L Q L B 4 1 1-0-0-0-0 -0-0-0-0-0 1 3 6 C E C 6 2 1-0-0-0-0-0 -0-0-0-0-0-0 1 3 5 6 5 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 2093 RMSBG 0.6 Profile factor 0.49 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 6 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 3 8 D G E 9 4 1-0-0-0-0-0 -0-0-0-0-0 2 5 D M R O F 6 2-0-0-0-0-0 -0-0-0-0-0 2 6 F R Z V H 6 2-0-0-0-0-0 -0-0-0-0-0 2 5 D Q X R E 5 1-0-0-0-0-0 -0-0-0-0-0 1 3 9 G K G 8 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 7 6 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2355 RMSBG 1.4 Profile factor 0.45 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0 1 1 1 2 2 1 1-0-0-0-0-0-0 -0-0-0-0-0 1 2 3 4 4 4 3 2 1-0-0-0-0-0 -0-0-0-0 1 2 3 6 9 A 9 6 4 2 1-0-0-0-0 -0-0-0-0 1 3 5 A G J H B 6 2 1-0-0-0-0 -0-0-1-1 2 3 7 F O T Q G 8 3 1-1-0-0-0 -0-0-1-1 2 4 9 H T Z V J 8 3 1-0-0-0-0 -0-0-0-1 2 4 8 G R V R G 8 3 1-0-0-0-0 -0-0-0-1 2 3 7 D J L H B 6 2 1-0-0-0-0 -0-0-0-0 1 2 4 8 A B 9 6 3 2 1-0-0-0-0 -0-0-0-0-1 1 2 4 5 5 4 3 2 1-1-0-0-0-0 -0-0-0-0-0-1 1 2 2 2 2 1 1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 585 RMSBG 3.0 Profile factor 0.52 -0-0-]-0-0-0-0-0-]-0-]-0-0-]-0-0-]-0-0-]-] -0-0-0-0-0-0-0-0-0-0-]-0-0-0-0-0-0-0-]-0-] -0-]-0-0-0-0-]-0-0-0-0-0-0-0-0-0-0-1-]-0-0 -0-0-0-0-0-1-0-1-0-1-0-0-1-0-0-0-0-0-0-0-] -0-]-]-0-1-1-1-2-1-1-2-1-1-1-0-0-]-0-0-0-0 -0-0-]-0-0-1-2 3 3 3 4 2 2 2-1-1-0-0-0-0-0 -0-]-]-0-0-1 3 4 6 7 7 6 4 3 2-1-0-0-]-]-0 -]-0-0-0-0 2 4 7 A D D C 8 5 3 1-0-1-0-0-0 -0-]-0-1-1 2 5 A G K L J D 7 4 1-0-0-0-1-0 -0-]-0-0-1 3 6 D L S T R J A 4 2-1-0-0-0-0 -0-0-0-0-1 2 6 E O X Z W M C 4 2-1-0-0-0-0 -0-0-0-0-1 2 4 A L W Z V L B 5 2-1-1-0-0-] -]-0-0-0-1 2 3 7 F O S P H 9 4 1-1-0-0-1-] -0-]-0-1-0 1 2 4 7 D H G B 6 3 1-1-1-0-0-] -]-0-0-]-0-1 1 3 3 5 7 7 6 3 1-0-0-0-0-0-] -0-0-]-0-0-1-1 1 1 2 2 2 2 1-1-1-0-]-]-0-0 -]-0-]-]-0-1-1-1-1-1-1-0-1-0-1-0-0-1-0-]-] -0-]-0-0-]-0-0-0-0-0-1-0-0-0-0-0-0-0-0-]-] -]-0-]-]-0-0-1-0-0-0-0-0-0-0-]-]-0-0-0-0-] -]-]-]-0-0-1-0-0-0-0-0-1-0-0-0-0-0-1-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-]-0-] Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1092 RMSBG 2.1 Profile factor 0.46 -0*0*0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-]-] -]-0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-] -]-0-0*0*0*0*0*0*0*1-1-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-1-1-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 3 3 4 4 4 3 2 1-1-0-0-0-0-0 -0-0-0-0-1 1 3 5 7 9 A 9 6 4 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 8 C H I G B 7 3 1-0-0-0-0-0 -0-0-0-1-1 2 5 B I P S P H 9 4 2-1-0-0-0-0 -0-0-0-0-1 2 6 C M V Z V K B 5 2-1-0-0-0-0 -0-0-0-0-1 2 5 B K U Y T J 9 4 2-1-0-0-0-0 -0-0-0-0-1 1 3 7 E K N J D 7 3 1-0-0-0-0-0 -0-0-0-0-0 1 2 4 6 9 A 9 7 4 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 3 4 4 3 2 1-0-0-0-0-0-0 -0-0-0-0-0-0-0 1 1 1 1 1 1 1-1-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0*0*0*1*0*0*0*0-0-0-0 -]-0-0-0-0-0-0-0-0-1*0*0*0*0*0*0*0*0*0-0-0 -0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*0*0-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 727 RMSBG 4.7 Profile factor 0.46 -0-0-]*0*0*0*0*0*0*0*0*1-0-0-]-0-0-0-]-]-0 -0-0-]-0*0*0*0*0*1*0*0-0-0-0-0-0-]-0-]-]-0 -0-0-]-0-]-0-1-1-1-1-1-1-0-1-0-]-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-1-0-0-0-0-]-0-] -]-0-0-0-0-1-1 1 1 1 2 1 1 0-1-1-0-]-0-]-] -]-]-0-1-1-1 2 2 2 2 2 2 2 1 1-1-0-0-0-]-] -]-]-0-0-1 1 2 2 4 4 5 5 4 3 2 2-1-0-0-]-0 -]-0-0-1 1 2 3 5 7 A B A 8 6 3 2 1-0-0-0-0 -]-0-0-0 1 2 4 8 D I J I D 9 5 3 2-2-1-0-0 -0-0-0-1 2 3 6 C J Q T R J B 6 3 2-1-1-1-0 -]-0-0-1 1 4 7 E N V Z U K B 6 3 1-2-2-1-0 -]-0-0-1 1 3 7 E N U W Q H 9 5 3 3-2-1-0-0 -]-0-0-1 1 3 6 B H L L H B 7 4 2 1-1-1-0-] -]-]-0-0 1 2 4 7 A B B 9 7 5 2 1 0-0-0-0-] -]-]-0-0-1 2 4 6 7 7 6 5 3 3 1 0-1-0-]-]-] -]-]-0-0-0-2 4 5 6 5 4 3 2 2 0-0-0-0-]-0-] -]-]-]-0-0-2-3 5 4 5 3 2 1 1-0-0-]-0-0-]-] -]-]-]-0-0-2-3-4-3-4-2-1-0-0-]-0-0-0-0-0-] -]-]-]-]-]-0-2-3-2-3-0-1-0-0-0-]-]-0-0-0-] -]-]-]-]-]-]-0-1-1-1*0*0*]*0*]*0*]-]-0-0-] -]-]-]-]-]-0-0-0-0*0*]*0*0*0*]*0*]*]-0-]-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 -2 24 -151.2 -1088.7 1050 941 -121 46 1.1 0.0 0.1 -9.1 172.4 Background plane gradient too steep -1 -8 -1 27 375.9 -2459.0 1178 992 1930 118 1.2 0.0 -1.4 31.9 993.2 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1855 Spots measured on this image 272 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 247 1013 192 172 111 65 35 17 3 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.0 1.6 0.0 0. 152. 158. 177. 182. 210. 286. 435. 777. 1914. 0. 152. 158. 177. 181. 206. 280. 416. 796. 1914. Maximum Intensity= 179235 Minimum Intensity= -415 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 21 31 38 47 37 38 46 272 22373 13459 6299 4538 1904 895 389 114 4067 398 267 181 182 186 170 149 130 185 41.7 40.6 29.9 23.7 9.8 5.1 2.5 0.9 14.9 Profile fitted partials: Number 68 122 173 201 223 245 259 292 1583 18344 6361 4498 2747 1893 1020 310 120 2616 324 192 196 192 197 180 155 136 181 36.7 23.5 16.1 11.6 8.1 4.8 1.9 0.9 9.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 21 31 38 47 37 38 46 272 22105 13047 6044 4520 1922 994 428 134 4015 372 270 207 200 191 170 149 131 191 42.2 38.3 23.7 19.9 9.0 5.7 2.7 1.0 13.5 Summation integration partials Number 68 122 173 201 223 245 259 292 1583 18250 6219 4357 2709 1962 1076 367 164 2617 324 192 196 192 197 180 155 136 181 36.5 23.0 15.6 11.5 8.4 5.1 2.3 1.2 9.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 548 321 1330 702 1646 1791 2977 SIGMA(IMEAN) 170 160 176 160 184 179 214 NUMBER 215 90 103 73 118 135 110 %age recorded 60 70 80 90 100 FULL IMEAN 3554 3190 4136 4150 4697 4015 SIGMA(IMEAN) 221 199 246 220 260 230 NUMBER 130 96 124 118 271 272 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1451395 175 26 54 14 30 14 2 0 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 6.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 2 -0.029 -0.016 0 0.000 0.000 0 0.000 0.000 27 0.001 0.005 24 -0.017 -0.011 0 0.000 0.000 0 0.000 0.000 30 -0.008 -0.006 36 -0.009 0.000 0 0.000 0.000 0 0.000 0.000 2 0.009 -0.021 1 0.063 -0.015 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1851 Reflections written to MTZ file with batch number 37 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 9 2 0 0 0 0 0 0 13 Nhkls 0 1 4 1 0 0 0 0 0 0 6 Rfactor 0.000 9.783 0.382 0.085 0.000 0.000 0.000 0.000 0.000 0.000 0.236 SDratio 0.00 1.46 0.79 1.44 0.00 0.00 0.00 0.00 0.00 0.00 1.05 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 0 7 2 Nhkl 0 0 0 1 1 0 3 1 Rfactor 0.000 0.000 0.000 0.085 0.090 0.000 1.289 0.640 SDratio 0.00 0.00 0.00 1.44 0.44 0.00 1.15 0.65 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 38 Phi 37.00 to 38.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 -2 -21 -151.3 -1088.9 1049 940 -168 48 1.0 0.0 0.9 -9.6 180.6 Background plane gradient too steep -1 -6 -1 19 227.0 -1891.7 1125 977 1332 84 1.2 0.0 -5.1 47.3 472.2 Background plane gradient too steep -1 -8 -1 26 376.1 -2459.7 1178 991 31151 456 1.1 0.0 -4.3 39.0 979.5 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.3 have been rejected as outliers in the determination of the detector error 1798 Spots measured on this image 228 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 278 982 182 135 103 65 33 13 7 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.1 1.9 0.0 0. 154. 158. 174. 186. 206. 281. 442. 827. 1870. 0. 154. 158. 174. 185. 201. 270. 428. 866. 1870. Maximum Intensity= 339985 Minimum Intensity= -364 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 20 24 30 36 27 36 44 228 7923 13991 8210 5339 1969 1170 335 123 3702 194 285 212 191 188 174 147 131 180 40.2 42.0 33.3 25.2 10.1 6.5 2.2 0.9 15.3 Profile fitted partials: Number 73 123 153 191 211 256 279 284 1570 26832 5637 4716 2567 1472 700 375 120 2861 433 182 200 189 196 178 155 137 184 38.0 22.9 17.4 11.1 6.0 3.6 2.3 0.8 8.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 20 24 30 36 27 36 44 228 7757 13593 7859 5242 2021 1249 378 153 3640 187 281 229 218 188 174 148 133 186 37.6 37.8 29.1 19.9 10.0 6.8 2.5 1.2 13.8 Summation integration partials Number 73 123 153 191 211 256 279 284 1570 26661 5502 4575 2562 1549 764 429 148 2864 433 182 200 189 196 178 155 137 184 37.7 22.4 16.9 11.1 6.3 4.0 2.6 1.0 8.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 394 325 930 1931 1975 2299 2193 SIGMA(IMEAN) 167 162 171 187 196 210 192 NUMBER 231 101 96 71 138 127 129 %age recorded 60 70 80 90 100 FULL IMEAN 3258 5470 4929 4157 5836 3640 SIGMA(IMEAN) 203 289 248 235 393 203 NUMBER 116 108 94 136 223 228 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1281353 191 29 53 9 17 13 3 1 0 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.0 for PARTIALS 5.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.031 -0.004 2 -0.017 -0.010 0 0.000 0.000 0 0.000 0.000 24 0.001 -0.017 30 -0.010 -0.007 0 0.000 0.000 0 0.000 0.000 20 -0.005 0.002 20 -0.001 0.003 0 0.000 0.000 0 0.000 0.000 1 0.039 -0.032 2 0.004 -0.003 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1793 Reflections written to MTZ file with batch number 38 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 8 0 0 2 0 0 0 0 12 Nhkls 0 1 4 0 0 1 0 0 0 0 6 Rfactor 0.000-0.696 0.146 0.000 0.000 0.044 0.000 0.000 0.000 0.000 0.059 SDratio 0.00 0.24 0.72 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 2 0 0 0 4 4 Nhkl 1 0 1 0 0 0 2 2 Rfactor 0.001 0.000 0.044 0.000 0.000 0.000 0.576 1.774 SDratio 0.04 0.00 2.92 0.00 0.00 0.00 1.01 0.19 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 39 Phi 38.00 to 39.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 2 96 549.0 -757.4 1018 1008 129890 1756 1.2 0.0 22.4 19.6 681.4 Background plane gradient too steep -1 -8 -1 26 375.4 -2458.5 1178 992 18492 297 1.1 0.0 -1.9 33.5 991.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1802 Spots measured on this image 260 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 268 945 207 159 107 63 34 8 11 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.0 1.2 1.2 1.6 1.1 0. 151. 158. 174. 184. 212. 279. 452. 900. 2020. 0. 151. 158. 174. 182. 209. 278. 438. 942. 1995. Maximum Intensity= 414967 Minimum Intensity= -415 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 22 27 35 39 46 40 39 260 60019 12574 8047 4161 2061 1045 410 194 5816 879 260 206 189 189 176 150 129 211 54.5 40.2 33.5 19.6 10.7 5.7 2.6 1.5 15.3 Profile fitted partials: Number 68 139 146 182 215 242 261 289 1542 24629 6336 5037 2658 1459 860 459 127 2888 410 190 201 192 193 176 156 137 184 34.3 22.3 18.9 11.1 6.5 4.5 2.5 0.9 8.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 22 27 35 39 46 40 39 260 59620 12147 7711 4092 2141 1134 451 246 5759 855 260 234 201 190 176 150 132 215 54.3 38.5 27.0 17.3 10.7 6.2 2.8 1.9 14.3 Summation integration partials Number 68 139 146 182 215 242 261 289 1542 24492 6195 4897 2647 1536 926 518 161 2892 410 190 201 192 193 176 156 137 184 34.1 21.8 18.4 11.1 6.9 4.8 2.9 1.1 8.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 238 375 617 2525 1820 2672 3219 SIGMA(IMEAN) 160 159 158 189 174 219 197 NUMBER 223 108 85 69 130 113 87 %age recorded 60 70 80 90 100 FULL IMEAN 2920 5290 7849 4579 3685 5759 SIGMA(IMEAN) 191 443 351 260 235 411 NUMBER 113 108 107 122 277 260 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1261399 172 24 35 7 17 13 5 1 3 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.4 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.008 -0.023 4 -0.035 -0.043 0 0.000 0.000 0 0.000 0.000 25 0.002 -0.027 32 -0.015 -0.013 0 0.000 0.000 0 0.000 0.000 28 -0.004 0.000 25 -0.009 0.007 0 0.000 0.000 0 0.000 0.000 2 -0.025 0.000 1 -0.074 -0.065 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1797 Reflections written to MTZ file with batch number 39 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 0 0 2 0 0 0 0 0 2 Nhkls 0 0 0 0 1 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.012 0.000 0.000 0.000 0.000 0.000 0.012 SDratio 0.00 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.51 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 0 0 0 Nhkl 0 0 0 1 0 0 0 0 Rfactor 0.000 0.000 0.000 0.012 0.000 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 40 Phi 39.00 to 40.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 2 -5 549.0 -757.5 1018 1008 414 88 1.0 0.0 23.8 17.3 640.6 Background plane gradient too steep -1 -2 -3 32 -393.5 -846.7 1027 917 3057 120 1.0 0.0 14.8 -31.8 821.4 Background plane gradient too steep -1 -8 -1 -23 375.3 -2458.7 1178 992 1406 111 1.1 0.0 -4.0 35.8 944.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1862 Spots measured on this image 244 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 275 986 213 149 105 76 36 15 7 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.2 1.1 1.2 0.0 0. 152. 157. 176. 184. 213. 292. 430. 758. 2000. 0. 152. 157. 176. 183. 209. 289. 413. 729. 2000. Maximum Intensity= 193011 Minimum Intensity= -466 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 24 25 35 32 38 40 39 244 22099 12109 6483 4104 2415 942 351 127 3981 283 269 187 188 185 171 149 128 181 64.6 35.5 31.3 20.1 12.4 5.3 2.2 1.0 15.5 Profile fitted partials: Number 70 145 177 205 237 235 257 292 1618 24892 7872 4207 2660 1654 961 434 112 3051 412 207 192 189 195 180 155 136 185 35.0 25.8 15.8 11.4 7.5 4.4 2.4 0.8 9.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 24 25 35 32 38 40 39 244 21750 11720 6227 4062 2481 1006 401 158 3927 360 256 212 201 188 172 150 130 189 49.3 34.9 25.3 17.2 12.2 5.6 2.5 1.2 13.8 Summation integration partials Number 70 145 177 205 237 235 257 292 1618 24793 7696 4091 2650 1702 1064 483 128 3049 412 207 192 189 195 180 155 136 185 35.0 25.3 15.4 11.4 7.7 4.9 2.7 1.0 9.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 289 334 775 2889 3021 2485 3044 SIGMA(IMEAN) 159 161 164 200 277 194 188 NUMBER 222 116 100 61 146 115 97 %age recorded 60 70 80 90 100 FULL IMEAN 2686 3649 4358 4588 5864 3927 SIGMA(IMEAN) 183 227 236 234 335 210 NUMBER 104 106 124 122 305 244 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1201453 170 40 41 9 9 12 5 0 0 2 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.6 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 3 -0.009 -0.006 0 0.000 0.000 0 0.000 0.000 24 0.002 -0.010 26 -0.012 -0.010 0 0.000 0.000 0 0.000 0.000 20 -0.002 -0.003 28 -0.009 0.003 0 0.000 0.000 0 0.000 0.000 2 0.018 -0.044 3 0.007 -0.004 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1854 Reflections written to MTZ file with batch number 40 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 0 2 0 0 0 0 0 16 Nhkls 0 0 7 0 1 0 0 0 0 0 8 Rfactor 0.000 0.000 0.207 0.000 0.030 0.000 0.000 0.000 0.000 0.000 0.098 SDratio 0.00 0.00 1.05 0.00 2.45 0.00 0.00 0.00 0.00 0.00 1.31 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 0 4 4 2 2 Nhkl 1 1 0 0 2 2 1 1 Rfactor 0.030 0.030 0.000 0.000 0.124 0.525 1.857 0.266 SDratio 2.45 0.13 0.00 0.00 0.97 1.06 0.27 1.88 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 41 Phi 40.00 to 41.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -2 -3 -71 -393.3 -846.8 1027 917 17288 279 1.1 0.0 13.3 -29.7 808.3 Background plane gradient too steep -1 -6 -1 20 226.7 -1891.3 1125 977 61381 854 1.2 0.0 -2.2 45.4 453.8 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.6 have been rejected as outliers in the determination of the detector error 1875 Spots measured on this image 239 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 297 968 213 142 127 74 32 14 8 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.0 1.5 1.5 0.0 0. 151. 158. 174. 181. 213. 283. 446. 861. 1908. 0. 151. 158. 173. 180. 209. 275. 453. 870. 1908. Maximum Intensity= 351605 Minimum Intensity= -472 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 23 27 34 28 34 40 40 239 30439 9258 7383 4304 2877 1210 340 124 4580 513 202 187 187 207 170 148 129 190 48.1 43.4 32.3 21.7 13.7 7.0 2.3 1.0 16.7 Profile fitted partials: Number 73 134 190 206 223 241 277 292 1636 24438 6713 4742 2865 1695 953 301 122 2996 407 196 196 193 195 180 154 137 185 34.2 22.1 18.3 11.6 7.3 4.7 1.8 0.9 9.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 23 27 34 28 34 40 40 239 30317 8866 7148 4194 3437 1315 398 142 4586 470 214 220 200 202 171 146 131 194 50.4 38.6 25.5 18.5 14.5 7.5 2.7 1.1 15.4 Summation integration partials Number 73 134 190 206 223 241 277 292 1636 24285 6601 4601 2861 1738 1058 349 150 2997 407 196 196 193 195 180 154 137 185 34.0 21.8 17.8 11.7 7.6 5.3 2.1 1.1 9.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 248 1090 824 1281 1879 1872 1793 SIGMA(IMEAN) 159 185 164 172 185 180 178 NUMBER 235 104 107 82 127 138 108 %age recorded 60 70 80 90 100 FULL IMEAN 4060 4719 5689 5255 5752 4586 SIGMA(IMEAN) 228 267 257 308 365 237 NUMBER 112 115 96 131 281 239 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1421428 199 38 28 17 9 9 3 1 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.6 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.006 -0.012 1 -0.026 0.026 0 0.000 0.000 0 0.000 0.000 23 0.004 0.018 29 -0.003 -0.010 0 0.000 0.000 0 0.000 0.000 24 -0.003 0.008 32 -0.003 -0.003 0 0.000 0.000 0 0.000 0.000 4 -0.008 -0.024 2 0.025 -0.034 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1870 Reflections written to MTZ file with batch number 41 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 2 0 0 0 0 0 14 Nhkls 0 0 5 1 1 0 0 0 0 0 7 Rfactor 0.000 0.000 0.090 0.022 0.039 0.000 0.000 0.000 0.000 0.000 0.055 SDratio 0.00 0.00 0.86 0.43 1.78 0.00 0.00 0.00 0.00 0.00 1.00 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 2 4 0 4 0 Nhkl 0 1 1 1 2 0 2 0 Rfactor 0.000 0.028 0.039 0.035 0.052 0.000 0.392 0.000 SDratio 0.00 0.87 1.78 0.62 0.70 0.00 0.93 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 42 Phi 41.00 to 42.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -6 -1 -21 226.9 -1891.5 1125 977 7381 147 1.2 0.0 -0.6 45.4 449.3 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1820 Spots measured on this image 227 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 287 984 183 137 108 68 28 18 6 BGRATIO 1.1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.9 0.8 0.8 0.8 0.9 1.0 1.2 1.1 1.3 0.0 153. 150. 157. 177. 183. 211. 290. 460. 838. 2275. 158. 150. 157. 177. 181. 208. 286. 445. 818. 2275. Maximum Intensity= 372577 Minimum Intensity= -476 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 14 23 27 31 38 42 41 227 19675 24729 10005 4610 2112 1025 519 187 4631 371 377 214 188 192 167 150 128 190 40.4 57.7 40.6 22.6 10.6 5.7 3.4 1.4 15.6 Profile fitted partials: Number 76 125 159 191 223 258 252 309 1593 23891 7008 4143 2490 1723 1120 371 100 2903 402 201 193 190 196 180 155 136 185 32.9 24.8 14.7 10.5 7.2 5.1 2.2 0.7 8.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 14 23 27 31 38 42 41 227 19376 24046 9633 4573 2196 1110 545 199 4564 337 417 255 202 189 170 150 129 197 40.8 52.0 31.3 20.0 10.7 5.9 3.4 1.5 14.1 Summation integration partials Number 76 125 159 191 223 258 252 309 1593 23793 6818 4058 2477 1797 1201 432 112 2908 402 201 193 190 196 180 155 136 185 32.8 24.1 14.5 10.5 7.6 5.5 2.5 0.8 8.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 371 411 978 1478 2571 1969 3194 SIGMA(IMEAN) 159 157 171 176 210 180 232 NUMBER 230 110 96 78 115 121 108 %age recorded 60 70 80 90 100 FULL IMEAN 3576 4189 3309 2851 6675 4564 SIGMA(IMEAN) 261 234 203 184 426 233 NUMBER 136 123 101 111 264 227 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1241431 163 30 34 11 11 7 7 1 0 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.031 0.009 4 0.027 -0.050 0 0.000 0.000 0 0.000 0.000 22 0.000 -0.004 21 0.002 -0.012 0 0.000 0.000 0 0.000 0.000 28 0.000 0.017 14 0.001 0.023 0 0.000 0.000 0 0.000 0.000 1 -0.005 -0.012 4 0.010 0.059 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1815 Reflections written to MTZ file with batch number 42 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 0 0 0 0 0 0 4 Nhkls 0 0 1 1 0 0 0 0 0 0 2 Rfactor 0.000 0.000 0.221 0.036 0.000 0.000 0.000 0.000 0.000 0.000 0.049 SDratio 0.00 0.00 0.53 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.93 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 2 0 0 Nhkl 0 0 0 1 0 1 0 0 Rfactor 0.000 0.000 0.000 0.036 0.000 0.221 0.000 0.000 SDratio 0.00 0.00 0.00 1.21 0.00 0.53 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 43 Phi 42.00 to 43.00 ************************************************ Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.8 have been rejected as outliers in the determination of the detector error 1836 Spots measured on this image 243 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 279 1007 181 152 91 64 32 22 7 BGRATIO 1.1 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.0 1.1 1.4 0.0 180. 152. 158. 178. 182. 216. 289. 444. 818. 1933. 180. 152. 158. 178. 181. 211. 275. 427. 818. 1933. Maximum Intensity= 317066 Minimum Intensity= -516 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 20 37 25 28 35 41 44 243 26450 20840 9269 3720 1919 944 399 168 5379 397 376 208 179 178 176 149 131 197 53.9 42.1 37.2 19.0 10.2 5.2 2.5 1.3 16.5 Profile fitted partials: Number 74 122 141 199 246 248 279 284 1593 25604 7610 4573 2287 1369 744 380 97 2874 417 211 196 188 192 178 156 136 185 37.7 23.4 17.5 10.0 6.5 3.8 2.2 0.7 8.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 20 37 25 28 35 41 44 243 26189 20374 8931 3705 1964 1020 476 196 5308 423 362 248 195 185 174 148 133 206 45.0 40.5 29.2 15.9 9.6 5.6 2.9 1.4 14.5 Summation integration partials Number 74 122 141 199 246 248 279 284 1593 25361 7434 4472 2301 1447 839 437 124 2883 417 211 196 188 192 178 156 136 185 37.3 22.8 17.2 10.1 6.9 4.4 2.6 0.9 8.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 323 434 588 2026 1743 1609 3573 SIGMA(IMEAN) 161 161 165 218 186 184 217 NUMBER 227 111 78 66 151 144 105 %age recorded 60 70 80 90 100 FULL IMEAN 3152 4047 3668 3637 7023 5308 SIGMA(IMEAN) 227 224 228 211 389 269 NUMBER 133 116 106 105 251 243 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1171428 192 39 24 8 11 11 5 1 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 5.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.019 -0.040 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 27 -0.012 -0.011 25 -0.019 0.003 0 0.000 0.000 0 0.000 0.000 29 0.001 -0.001 19 0.002 0.000 0 0.000 0.000 0 0.000 0.000 1 -0.007 -0.028 1 -0.037 0.042 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1834 Reflections written to MTZ file with batch number 43 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 0 4 4 0 0 0 0 12 Nhkls 0 0 2 0 2 2 0 0 0 0 6 Rfactor 0.000 0.000 0.062 0.000 0.003 0.019 0.000 0.000 0.000 0.000 0.017 SDratio 0.00 0.00 0.92 0.00 0.23 1.22 0.00 0.00 0.00 0.00 0.89 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 6 0 0 0 2 0 Nhkl 1 1 3 0 0 0 1 0 Rfactor 0.004 0.030 0.009 0.000 0.000 0.000 1.176 0.000 SDratio 0.32 1.68 0.76 0.00 0.00 0.00 0.27 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 44 Phi 43.00 to 44.00 ************************************************ Calculated detector error factor is 0.09 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.6 have been rejected as outliers in the determination of the detector error 1871 Spots measured on this image 228 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 273 981 238 152 100 77 31 13 5 BGRATIO 1.2 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 0.9 1.2 1.4 2.2 193. 152. 158. 170. 185. 211. 289. 456. 805. 2111. 193. 152. 158. 170. 184. 207. 280. 444. 797. 2246. Maximum Intensity= 365842 Minimum Intensity= -654 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 16 23 27 37 35 36 43 228 64333 15657 10169 4115 1960 730 265 132 6213 1004 269 204 182 188 171 145 128 213 51.0 54.5 41.1 21.4 10.1 4.1 1.7 1.0 15.7 Profile fitted partials: Number 79 138 157 223 236 243 279 288 1643 14097 5291 4858 2672 1758 947 439 99 2434 275 182 201 191 197 179 155 136 179 31.9 20.7 18.0 11.1 7.3 4.6 2.6 0.7 8.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 16 23 27 37 35 36 43 228 63828 15247 9841 4059 2036 798 312 183 6160 909 292 258 197 187 169 145 130 217 54.9 45.3 30.5 17.5 10.2 4.5 2.1 1.4 13.9 Summation integration partials Number 79 138 157 223 236 243 279 288 1643 14007 5187 4700 2636 1855 1027 496 127 2441 275 182 201 191 197 179 155 136 179 31.8 20.4 17.4 11.0 7.7 5.1 3.0 0.9 8.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 420 463 758 1375 1254 2738 3607 SIGMA(IMEAN) 161 163 161 187 167 206 228 NUMBER 229 114 91 67 138 128 113 %age recorded 60 70 80 90 100 FULL IMEAN 3681 3411 2234 2810 4619 6160 SIGMA(IMEAN) 214 194 187 187 257 399 NUMBER 131 113 120 116 283 228 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1551477 156 32 14 13 12 4 2 3 2 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 6.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.113 0.027 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 20 -0.003 -0.013 21 -0.012 -0.006 0 0.000 0.000 0 0.000 0.000 24 0.012 0.003 31 -0.003 0.005 0 0.000 0.000 0 0.000 0.000 2 -0.024 0.013 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 2 1868 Reflections written to MTZ file with batch number 44 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 4 0 0 0 0 0 0 6 Nhkls 0 0 1 2 0 0 0 0 0 0 3 Rfactor 0.000 0.000 1.169 0.066 0.000 0.000 0.000 0.000 0.000 0.000 0.075 SDratio 0.00 0.00 0.50 2.30 0.00 0.00 0.00 0.00 0.00 0.00 1.90 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 0 2 0 0 2 Nhkl 0 1 0 0 1 0 0 1 Rfactor 0.000 0.050 0.000 0.000 0.093 0.000 0.000 1.169 SDratio 0.00 2.52 0.00 0.00 2.06 0.00 0.00 0.50 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 45 Phi 44.00 to 45.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 -3 14 -330.3 -1123.5 1053 923 125 93 1.0 0.0 -0.1 -45.9 750.7 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1887 Spots measured on this image 219 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 282 1031 198 147 100 73 35 11 10 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.4 1.4 1.1 0.0 0. 151. 158. 175. 180. 218. 287. 466. 722. 2296. 0. 151. 158. 175. 180. 215. 290. 464. 689. 2296. Maximum Intensity= 365999 Minimum Intensity= -436 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 18 23 24 30 35 38 40 219 17769 12035 7301 3941 1296 1067 340 81 3502 335 261 198 186 185 177 150 133 183 50.4 35.2 29.2 19.6 7.0 5.6 2.3 0.6 13.0 Profile fitted partials: Number 78 147 191 212 219 261 252 308 1668 32388 6561 3862 2959 1402 973 343 121 3322 513 192 188 193 193 180 155 137 189 34.3 24.5 15.1 12.6 6.3 4.5 2.1 0.9 9.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 18 23 24 30 35 38 40 219 17301 11689 7070 3812 1323 1175 386 112 3447 297 253 229 196 182 174 151 132 184 53.6 35.4 23.2 16.6 7.1 6.3 2.6 0.9 12.4 Summation integration partials Number 78 147 191 212 219 261 252 308 1668 32217 6399 3766 2924 1456 1069 385 143 3316 513 192 188 193 193 180 155 137 189 34.0 24.0 14.8 12.5 6.5 5.0 2.3 1.0 9.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 394 319 732 1539 2274 1595 2776 SIGMA(IMEAN) 162 160 166 177 277 171 203 NUMBER 228 111 103 78 141 153 89 %age recorded 60 70 80 90 100 FULL IMEAN 6641 4472 4491 3652 7296 3447 SIGMA(IMEAN) 344 285 283 209 430 202 NUMBER 129 121 102 129 284 219 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1581501 149 30 21 5 7 13 1 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.6 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.011 -0.017 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 26 0.020 -0.022 22 -0.009 -0.008 0 0.000 0.000 0 0.000 0.000 13 -0.005 0.006 20 -0.008 -0.005 0 0.000 0.000 0 0.000 0.000 3 0.022 0.034 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1879 Reflections written to MTZ file with batch number 45 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 4 0 0 0 0 0 10 Nhkls 0 0 3 0 2 0 0 0 0 0 5 Rfactor 0.000 0.000 0.089 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.024 SDratio 0.00 0.00 0.59 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.79 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 2 0 4 0 2 0 Nhkl 1 0 1 0 2 0 1 0 Rfactor 0.002 0.000 0.029 0.000 0.097 0.000 0.066 0.000 SDratio 0.11 0.00 1.45 0.00 0.70 0.00 0.23 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 46 Phi 45.00 to 46.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 -3 49 -330.3 -1123.0 1053 923 174 94 1.0 0.0 0.2 -45.4 772.0 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.7 have been rejected as outliers in the determination of the detector error 1897 Spots measured on this image 243 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 273 1001 198 157 120 78 52 10 7 BGRATIO 1.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.9 1.0 1.5 1.2 1.5 170. 151. 157. 176. 183. 211. 283. 466. 772. 1963. 170. 151. 157. 176. 181. 208. 275. 477. 765. 1976. Maximum Intensity= 250670 Minimum Intensity= -493 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 8 25 23 28 39 40 43 37 243 31717 12082 9232 5347 2327 1013 338 109 4394 573 266 205 190 203 169 148 130 194 41.9 37.1 37.0 26.5 11.4 6.0 2.2 0.8 15.1 Profile fitted partials: Number 69 156 202 204 214 246 258 305 1654 21543 9514 4867 2418 1797 890 351 141 3134 370 225 197 190 197 179 155 136 186 34.1 28.2 18.8 10.0 7.6 4.3 2.0 1.0 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 8 25 23 28 39 40 43 37 243 31365 11785 8883 5221 2851 1113 405 106 4416 488 253 248 211 200 171 148 132 196 48.7 36.9 27.6 22.1 11.9 6.3 2.6 0.8 14.1 Summation integration partials Number 69 156 202 204 214 246 258 305 1654 21443 9283 4683 2447 1873 966 383 169 3121 370 225 197 190 197 179 155 136 186 33.9 27.5 18.1 10.3 7.9 4.7 2.2 1.2 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 292 378 955 821 1860 1968 4574 SIGMA(IMEAN) 160 158 168 166 192 186 325 NUMBER 230 107 101 75 121 131 121 %age recorded 60 70 80 90 100 FULL IMEAN 4182 4395 4966 4220 6026 4416 SIGMA(IMEAN) 262 221 239 209 321 234 NUMBER 108 139 103 129 289 243 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1481518 156 29 20 6 4 9 3 0 2 1 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 6.0 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.022 -0.075 1 0.024 0.007 0 0.000 0.000 0 0.000 0.000 26 0.009 -0.018 27 -0.011 -0.031 0 0.000 0.000 0 0.000 0.000 26 0.004 0.004 25 -0.012 0.027 0 0.000 0.000 0 0.000 0.000 3 -0.006 -0.002 2 -0.007 0.008 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1893 Reflections written to MTZ file with batch number 46 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 2 2 2 0 0 0 0 12 Nhkls 0 0 3 1 1 1 0 0 0 0 6 Rfactor 0.000 0.000 0.049 0.003 0.019 0.006 0.000 0.000 0.000 0.000 0.016 SDratio 0.00 0.00 1.16 0.16 0.88 0.34 0.00 0.00 0.00 0.00 0.91 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 6 2 2 0 2 0 0 Nhkl 0 3 1 1 0 1 0 0 Rfactor 0.000 0.012 0.024 0.019 0.000 0.050 0.000 0.000 SDratio 0.00 1.08 0.74 0.88 0.00 0.40 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 47 Phi 46.00 to 47.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 -3 -39 -330.6 -1122.7 1053 923 52 92 1.0 0.0 1.9 -45.3 760.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1833 Spots measured on this image 242 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 279 997 182 143 99 73 37 13 9 BGRATIO 1.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 0.9 1.3 1.2 0.0 198. 151. 159. 174. 189. 210. 292. 474. 859. 1847. 198. 151. 159. 174. 188. 207. 282. 460. 827. 1847. Maximum Intensity= 215767 Minimum Intensity= -718 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 14 28 30 37 42 37 43 242 49411 10353 12957 5896 1692 976 494 164 5608 729 243 251 195 193 175 149 136 207 45.7 32.7 39.8 27.5 8.3 5.4 3.3 1.2 14.9 Profile fitted partials: Number 65 154 168 189 234 219 278 284 1591 28431 5607 3806 3210 1745 689 362 117 2923 451 183 189 200 196 178 156 136 185 43.4 21.6 14.7 12.0 7.6 3.6 2.2 0.8 9.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 14 28 30 37 42 37 43 242 49111 9952 12546 5825 1811 1044 559 205 5562 718 240 303 218 191 174 148 137 215 45.5 30.6 30.1 22.7 8.7 5.7 3.6 1.5 13.3 Summation integration partials Number 65 154 168 189 234 219 278 284 1591 28195 5481 3685 3177 1843 764 426 135 2924 451 183 189 200 196 178 156 136 185 42.8 21.1 14.3 11.9 8.1 4.0 2.6 1.0 9.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 274 275 1234 914 2936 2187 3428 SIGMA(IMEAN) 161 160 175 171 231 183 198 NUMBER 252 92 101 70 115 145 96 %age recorded 60 70 80 90 100 FULL IMEAN 3476 3946 4041 4090 6147 5562 SIGMA(IMEAN) 213 243 248 224 320 324 NUMBER 112 118 101 131 258 242 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1271475 158 25 16 9 8 10 1 2 1 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.4 for PARTIALS 5.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.016 -0.045 2 0.009 0.022 0 0.000 0.000 0 0.000 0.000 29 -0.006 0.004 23 -0.012 -0.001 0 0.000 0.000 0 0.000 0.000 18 -0.003 -0.002 19 0.001 0.008 0 0.000 0.000 0 0.000 0.000 2 -0.052 0.012 1 -0.002 0.068 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1827 Reflections written to MTZ file with batch number 47 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 0 0 2 0 0 0 8 Nhkls 0 0 2 1 0 0 1 0 0 0 4 Rfactor 0.000 0.000 0.065 0.067 0.000 0.000 0.005 0.000 0.000 0.000 0.014 SDratio 0.00 0.00 0.21 1.26 0.00 0.00 0.50 0.00 0.00 0.00 0.69 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 4 2 0 0 Nhkl 0 0 1 0 2 1 0 0 Rfactor 0.000 0.000 0.005 0.000 0.073 0.035 0.000 0.000 SDratio 0.00 0.00 0.50 0.00 0.91 0.16 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 48 Phi 47.00 to 48.00 ************************************************ Calculated detector error factor is 0.06 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.7 have been rejected as outliers in the determination of the detector error 1793 Spots measured on this image 254 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 257 966 203 145 121 53 31 13 4 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 0.9 1.1 1.9 0.0 0. 153. 158. 175. 186. 209. 280. 459. 929. 3019. 0. 153. 158. 175. 184. 205. 271. 445. 972. 3019. Maximum Intensity= 497404 Minimum Intensity= -439 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 17 28 31 34 43 38 52 254 26562 10395 6318 4184 2051 1167 542 184 3644 468 206 194 187 190 174 151 132 183 44.2 45.8 27.9 20.2 10.4 6.3 3.3 1.4 13.8 Profile fitted partials: Number 60 128 143 185 235 226 278 284 1539 24443 6824 4375 2512 2260 1069 500 132 2846 408 197 194 191 205 181 157 136 185 35.8 23.8 16.3 10.0 7.6 4.9 2.8 0.9 8.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 17 28 31 34 43 38 52 254 26393 10075 6026 4136 2149 1258 616 227 3626 428 225 214 201 191 175 152 133 187 43.3 39.5 23.1 17.5 10.6 6.6 3.6 1.7 12.6 Summation integration partials Number 60 128 143 185 235 226 278 284 1539 24331 6678 4255 2555 2362 1132 544 163 2862 408 197 194 191 205 181 157 136 185 35.5 23.3 15.9 10.3 8.0 5.2 3.1 1.2 8.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 328 357 1487 1342 2126 2003 8981 SIGMA(IMEAN) 160 161 188 184 214 217 714 NUMBER 224 101 94 73 128 127 93 %age recorded 60 70 80 90 100 FULL IMEAN 3432 3346 2806 3107 4941 3626 SIGMA(IMEAN) 213 209 182 208 275 224 NUMBER 103 125 98 106 267 254 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1541444 148 22 9 6 4 1 2 1 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.9 for PARTIALS 5.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.010 0.033 2 0.005 -0.006 0 0.000 0.000 0 0.000 0.000 30 0.007 -0.006 22 0.000 -0.005 0 0.000 0.000 0 0.000 0.000 22 0.000 0.006 28 0.002 0.004 0 0.000 0.000 0 0.000 0.000 1 -0.011 0.024 2 -0.021 -0.026 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1789 Reflections written to MTZ file with batch number 48 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 0 0 0 0 0 0 0 14 Nhkls 0 0 7 0 0 0 0 0 0 0 7 Rfactor 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.052 SDratio 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 0 4 0 2 6 Nhkl 1 0 0 0 2 0 1 3 Rfactor 0.044 0.000 0.000 0.000 0.012 0.000 0.188 0.569 SDratio 1.43 0.00 0.00 0.00 0.18 0.00 0.26 0.44 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1956 Reflections generated: 257 Fully recorded 1699 Partials 38 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1349 175 56 THERE ARE 2076 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1942 Reflections generated: 256 Fully recorded 1686 Partials 39 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1299 209 62 THERE ARE 2072 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_049.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_049.osc Filename: ../images/original/mpr17_049.osc ************************************************ Processing Image 49 Phi 48.00 to 49.00 ************************************************ 1942 Reflections generated: 256 Fully recorded 1686 Partials 39 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1299 209 62 THERE ARE 2072 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 276 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9866 148.00 1.0333 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0064 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9865 147.98 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0046 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 261 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.021 0.001mm Background residual= 1.4 (peak scaled to 255) -1-0-1-0-0-0-0-1-1-1-1-1-0-0-0-1-0-1-0 -0-0-1-1-0-1-1-1-1-1-1-1-0-1-1-1-0-0-0 -0-0-0-1-1-1-0-1-1-1-1-1-1-1-1-1-0-1-1 -1-0-1-1-1-0-1-1*1-1-1-0-1-1-1-1-1-1-0 -1-0-1-1-0-1-1*1*2*1*1*1-1-1-0-1-1-1-1 -0-0-1-1-1*1*1 3 3 3 3 2*1*1-1-1-0-1-1 -1-0-1-1*1*2 2 5 7 8 7 4 3*2-1-1-0-1-0 -1-1-1-1*1 2 5 B E H D 9 4 2-1-1-1-0-1 -1-0-1-1*2 3 7 G N S L C 5 2-1-1-1-1-0 -1-0-1-1*1 3 8 I T Z Q E 5 2*1-1-1-1-1 -1-0-0-1*2 3 7 H S V N C 4 2*1-1-1-0-0 -1-1-0-1*1 2 5 B I G E 7 3 1-1-1*1-1-0 -0-0-0-1-1*2 3 5 7 7 6 3 2-1-1-1-1-0-0 -0-0-0-1-1*2*2 2 3 3 2 2-1-1-0-1-1-1-1 -0-0-1-1-1*1*1*1*1*2-1-1-1-1-0-0-1-1-1 -0-0-1-1-1-1-1-1-1-1-1-1-0-1-1-1-1-1-0 -1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-0-0-1 -0-1-0-0*0-1-1-1-0-0-1-1-1-0-0-1-1-1-1 -0-0-0-1-0*0-0-1-1-0-0-1-0-1-0-1-0-1-1 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 4 spots found in bin 5 ONLY 4 spots found in bin 6 Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.05 0.9865 147.97 1.0335 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.05 CCOM: 0.0048 MAX. No. of Active Reflections= 42 1857 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.573218 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.05 0.01 Reciprocal cell dimensions: 0.019164 0.019164 0.011984 90.00 90.00 60.00 Total number of reflections = 895 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00051180 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 0.005 -0.001 0.019173 0.011988 Shifts 0.000 -0.001 0.000000 0.000000 New 0.005 0.006 -0.001 0.019172 0.011988 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.533 Shifts 0.000 New 0.533 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.096 -0.053 0.009 Mosaic spread New 0.533 S.D. 0.008 Reciprocal cell parameters 0.019172 0.019172 0.011988 90.000 90.000 60.000 Real cell parameters 92.858 92.858 128.615 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009791 -0.513055 0.263947 0.816765 0.010249 -0.005606 0.006529 0.534555 -0.646246 0.544627 0.012876 0.018327 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_050.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_050.osc Filename: ../images/original/mpr17_050.osc ************************************************ Processing Image 50 Phi 49.00 to 50.00 ************************************************ 1896 Reflections generated: 247 Fully recorded 1649 Partials 31 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1287 182 67 THERE ARE 2019 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 279 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0336 20 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0064 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9862 147.93 1.0334 21 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0052 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9863 147.94 1.0333 21 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0052 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0049 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0049 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0050 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0050 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0050 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0050 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9863 147.94 1.0333 21 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0050 15 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.011 -0.005mm Background residual= 1.2 (peak scaled to 255) -1-0-0-0-1-1-0-0-0-0-0-0-0-1-0-0-0-0-1 -0-0*0-0-0-1-1-0-0-1-0-1-0-1-0-0-1-0-0 -1-0-0-0-1-0-1-1-1-1-1-0-0-1-0-0-1-0-0 *0-1-0-0-1-0-1-1-1-1-1-1-1-0-0-0-0-0-1 -0-0-0-1-1-1*1*1*2*1*1*1-1-1-1-0-0-0-0 -1-0-1-1-1-1*1 2 3 3 3 2*1*1-1-0*1-1-0 -0-0-1-0*1*1 2 4 7 8 7 5 3*1-1-0-1-1-0 -1-1-0-0*1 2 4 7 E G F A 5 2-1-1-1-0-0 -0-0-1-1*1 2 5 B M R Q G 7 2-1-1-1-0-0 -0-0-0-1*1 2 5 C Q Z W J 7 2-1-1-0-1-0 -0-0-0-1*1 2 5 C P X S G 5 2-1-1-0-0-0 -1-0-0-1-1 2 4 9 H L I A 3 1*1-1-1-0-1 -1-0-1-1-1*1 2 5 8 9 7 4 2-1-1-1-1-0-0 -1-1-1-0-1*1*1 2 3 3 2 2*1-1-0-0-1-0-0 -1-1-1-1-1-1-1*1*1*1*1-1-1-1-1-1-0-0-0 -1-0-1-0-1-1-1-1-1-1-1-1-1-0-0-0-0-0-0 -1-0-0-1-1-0-1-0-1-1-1-1-0-1-1-0-0-0-0 -1-0-1-1-1-1-1-1-1-1-0-1-1-0-1-0-0-0-0 -1-0-0-0-1-0-0-0-1-0-1-0-0-1-0-0-1-0-0 Refinement using reflections over entire image Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9859 147.89 1.0338 21 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0025 MAX. No. of Active Reflections= 39 1813 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.570198 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.05 0.01 Reciprocal cell dimensions: 0.019172 0.019172 0.011988 90.00 90.00 60.00 Total number of reflections = 864 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00052243 Rms Resid = 0.046 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.002 0.000 0.019169 0.011988 Shifts 0.000 0.000 0.000001 0.000000 New 0.002 0.002 0.000 0.019169 0.011988 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.541 Shifts -0.001 New 0.540 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.093 -0.054 0.009 Mosaic spread New 0.540 S.D. 0.008 Reciprocal cell parameters 0.019169 0.019169 0.011988 90.000 90.000 60.000 Real cell parameters 92.874 92.874 128.612 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009791 -0.513055 0.263947 0.816765 0.010247 -0.005605 0.006529 0.534555 -0.646246 0.544627 0.012874 0.018324 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_051.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_051.osc Filename: ../images/original/mpr17_051.osc ************************************************ Processing Image 51 Phi 50.00 to 51.00 ************************************************ 1911 Reflections generated: 253 Fully recorded 1658 Partials 31 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1287 202 62 THERE ARE 2044 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 277 Fulls and partials to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9861 147.91 1.0335 12 -3 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0007 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0335 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0039 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9859 147.88 1.0336 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: -0.0042 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.001 0.011mm Background residual= 1.2 (peak scaled to 255) -0-1-0-0-0*1-0-0-0-0-0-0-0-0-0-0-0-1-0 -0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-1-1-1-0 -1-0-1-0-0-1-0-1-1-0-1-0-0-1-0-0-1-0-0 -1-0-0-1-1-1-0*1-1-1-1-0-1-1-1-0-1-0-0 -1*0-0-1-0-1*1*1*1*1*1*1-1-1-1-1-0-0-0 -0-0-0-1-0*1*2 2 3 3 3 2*1-1-0-1-0-0-0 -1-0-0-1-1*1 2 5 8 8 8 5 3*1-1-1-0-1-1 -0-0-1-1-1 2 4 9 G H G A 4 2-1-1-0-1-0 -0-0-0-1*1 2 5 D O S P F 6 2-1-0-0-0-0 -1-1-0-1-1 2 6 E S Z U G 6 2*1-1-1-1-0 -0-1-1-1*1 2 5 D O V P E 5 2-1-1-1-1-0 -1-0-0-1*1 2 4 8 E H D 7 3 1-1-1-1-1-0 -0-0-0-0-1*1 2 4 6 7 5 3 2*1-1-0-1-0-0 -0-0-0-1-1-1*1 2 3 2 2 2*1-1-1-0-1-1-0 -0-1-0-1-1-1*1*1-1*1*1-1-1-1-0-0-1-0-0 -0-0-0-0-1-1-1-1-1-0-0-1-0-1-1*0-0-1-0 -0-0-0-1-0-1-1-1-1-1-0-0-1-1-0-0-0-0-0 -0-0-1-0-1-0-0-0-0-0-1-1-1-0-1-0-0-0-0 -0-0-1-0-0-0-1-1-1-0-1-1-1-0-0-0-1-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 4 Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0332 14 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.05 CCOM: 0.0011 MAX. No. of Active Reflections= 39 1831 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.569920 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.05 0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011988 90.00 90.00 60.00 Total number of reflections = 874 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00049751 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.001 0.000 0.006 0.019163 0.011986 Shifts 0.000 0.001 -0.000001 0.000000 New 0.001 0.001 0.008 0.019162 0.011987 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.537 Shifts -0.001 New 0.537 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.092 -0.054 0.017 Mosaic spread New 0.537 S.D. 0.008 Reciprocal cell parameters 0.019162 0.019162 0.011987 90.000 90.000 60.000 Real cell parameters 92.907 92.907 128.626 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009790 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006528 0.534555 -0.646246 0.544627 0.012869 0.018317 0.002283 0.671584 0.716029 0.190465 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_052.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_052.osc Filename: ../images/original/mpr17_052.osc ************************************************ Processing Image 52 Phi 51.00 to 52.00 ************************************************ 1920 Reflections generated: 250 Fully recorded 1670 Partials 27 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1302 198 69 THERE ARE 2061 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 274 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9867 148.00 1.0330 19 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0115 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9867 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0094 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.01 1.0330 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0096 11 Fulls to be measured 11 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.018 0.003mm Background residual= 1.5 (peak scaled to 255) *0-0-1-1-1-0-1-1-1-0-1-1-0-0-1-1-1-0-1 -1-0-1-0-1-0-1-1-1-1*1-1-1-1-0-1-1-0-0 -0-0-1-0-1-1-1-1-1-1-1-0-1-1-1-1-0-1-0 -0-0-1-1-1-1-1-1-1*1*1-0-1-0-1-0-0-0-0 -0-0-1-1-1*1-1-1*2*2*2-1-1-1-1-1-1-0-1 -0-0-1-0*1-1*2 3 5 3 4 2*1-1-1-1-1-0-0 -1*0-1-1*1*1 3 6 A 8 9 5 3-1-1-1-1-0-1 -1-0-1-1*1 2 5 A I G H 9 4 2-1-0-0-1-1 -0-0-1-1*2 3 8 G R S P D 6 2-1-0-1-1-1 -1-0-1-1*2 3 9 J W Z T F 6 2-1-1-0-0-0 -1-0-1-1*2 3 7 H S X P D 5 2-1-1-0-0-0 -1-1-1-1*1 3 5 C G L E 9 3 2-1-1-1-0-1 -0-1-1-1-1*2 3 6 7 9 7 5 2*1-1-0-1-0-1 -1-0-1-1-1*1*2 3 3 3 2 2*1-1-1-0-0-0-1 -1-0-1-0-0-1*1*1*2*2*1*1-1-0-0-0-1-0-0 -1-0-0-0-1-1-1-1-1-1-1-1-1-0-1-1-0-0-0 -0-0-0-0-1-1-1-1-1-0-1-1-0-0-1-0-1-0-0 -1-0-0-1-0-1-0-1-1-1-1-0-0-0-1-0-0-0-0 -1-0-1-0-1-0-1-1-1-0-0-1-1-0-1-0-1-1-0 Refinement using reflections over entire image Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9867 148.01 1.0329 14 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0111 MAX. No. of Active Reflections= 37 1847 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.569293 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.05 0.02 Reciprocal cell dimensions: 0.019162 0.019162 0.011987 90.00 90.00 60.00 Total number of reflections = 869 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 49 Sum of (RO-RC)/D*)**2 = 0.00044777 Rms Resid = 0.042 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.011 0.000 -0.012 0.019158 0.011988 Shifts 0.002 -0.001 0.000001 0.000001 New -0.011 0.002 -0.013 0.019159 0.011989 S.D. 0.004 0.003 0.000005 0.000002 Mosaic spread Old 0.534 Shifts -0.003 New 0.531 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.097 -0.044 0.004 Mosaic spread New 0.531 S.D. 0.007 Reciprocal cell parameters 0.019159 0.019159 0.011989 90.000 90.000 60.000 Real cell parameters 92.923 92.923 128.604 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009830 -0.000535 0.009792 -0.513055 0.263947 0.816765 0.010242 -0.005602 0.006529 0.534555 -0.646246 0.544627 0.012867 0.018314 0.002283 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_053.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_053.osc Filename: ../images/original/mpr17_053.osc ************************************************ Processing Image 53 Phi 52.00 to 53.00 ************************************************ 1939 Reflections generated: 237 Fully recorded 1702 Partials 24 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1335 206 62 THERE ARE 2087 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 304 Fulls and partials to be measured Final rms residual: 0.047mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9868 148.02 1.0328 9 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0059 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.049mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.02 1.0327 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0095 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0098 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.011 0.002mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-1-0-0-1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 2*1-1-1-0-0*0-0 -0-0-0-0-1*1 2 4 7 7 6 4 2*1-0-0-1*0-0 -0-0-0-0*1 2 4 8 E G D 9 3 1*1-0-0-0-0 -0-0-0-1*1 2 6 D N R N C 5 1*1-0-0-0-0 -0-0-0-1*1 2 6 F T Z S E 5 1*1-0-0-0-0 -0-0-1-0*1 2 5 E Q V O B 4 1-1-1-0-0-0 -0-0-0-1-1 2 4 9 F I D 6 2 1-1-0-0-0-0 -0-0-0-0*1*1 2 4 6 6 5 3 1-0*1-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-0*0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.072mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.07 0.9868 148.02 1.0330 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.03 CCOM: -0.0073 MAX. No. of Active Reflections= 39 1868 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.568130 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.04 0.00 Reciprocal cell dimensions: 0.019159 0.019159 0.011989 90.00 90.00 60.00 Total number of reflections = 909 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 43 Sum of (RO-RC)/D*)**2 = 0.00050951 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 0.001 0.012 0.019164 0.011987 Shifts -0.001 -0.001 0.000000 0.000001 New -0.007 0.000 0.011 0.019165 0.011987 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.522 Shifts -0.001 New 0.522 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.102 -0.039 0.015 Mosaic spread New 0.522 S.D. 0.007 Reciprocal cell parameters 0.019165 0.019165 0.011987 90.000 90.000 60.000 Real cell parameters 92.897 92.897 128.620 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000536 0.009791 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006529 0.534555 -0.646246 0.544627 0.012871 0.018319 0.002283 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.57 image FILENAME: ../images/original/mpr17_054.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_054.osc Filename: ../images/original/mpr17_054.osc ************************************************ Processing Image 54 Phi 53.00 to 54.00 ************************************************ 1907 Reflections generated: 220 Fully recorded 1687 Partials 27 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1343 183 57 THERE ARE 2051 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9868 148.03 1.0330 12 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0009 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9869 148.03 1.0329 11 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0027 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0051 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0329 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: 0.0052 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.006 -0.011mm Background residual= 1.2 (peak scaled to 255) -0-0-0-1-0-0-1-0-1-1-1-0-0-0-1-0-0-0-1 -0-0-0-1-1-0-1-1-1-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-1-0-1-0*1-1-0-0-0-0-0-0-0-0-0 -1-0-1-1-1-0*1-1-1-1-1-0-1-0-0-1-1-0-0 -1-0-1-0-0-1*1*1*2*1*1*1*1-1-0-0-0-0-0 -0-0-1-1-0*1*1 2 3 3 3 2*2-1-1-0-0-0-0 -0-0-1-1-1*1 2 4 8 7 7 5 3*1-1-0-0-0-1 -1-0-1*1*1 2 4 8 F F F 9 5 2*1-0-0-0-0 -1-1-1*1*1 2 5 C O Q Q F 6 2-1-0-0-0-0 -0-0-1-1*1 2 6 F T Z X I 6 2*1-0-0-0-0 -0-0-0-1*1 2 6 D Q Z U H 5 2*1-0-0-0-0 -0-0-0-1*1 1 4 A H O I B 3 1*1-0-0-0-0 -1-0-0-0-1*1 2 5 8 B 7 5 2*1-1-1-0-0-0 -0-0-0-0-1*1*2 2 3 3 3 2*1-0-0-1-0-0-0 -0-0-0-0-1-1*1*1*1*1*1-1-1-0-1-0-0-0-0 -0-0-0-0-0-0-0*1*1-0-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0*1-0-1-0-0-1-0-0-0 -0-0-0-0-0-0-0-0-1-0-1-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-1-0-1-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 2 ONLY 3 spots found in bin 7 Final rms residual: 0.068mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.41 97.04 0.9867 148.00 1.0331 12 -16 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: 0.00 CCOM: 0.0134 MAX. No. of Active Reflections= 37 1832 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.566081 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.04 0.02 Reciprocal cell dimensions: 0.019165 0.019165 0.011987 90.00 90.00 60.00 Total number of reflections = 938 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 43 Sum of (RO-RC)/D*)**2 = 0.00054757 Rms Resid = 0.045 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.013 0.007 -0.001 0.019168 0.011989 Shifts 0.000 -0.001 0.000001 0.000000 New 0.013 0.007 -0.002 0.019168 0.011990 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.525 Shifts -0.003 New 0.522 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.089 -0.045 0.013 Mosaic spread New 0.522 S.D. 0.007 Reciprocal cell parameters 0.019168 0.019168 0.011990 90.000 90.000 60.000 Real cell parameters 92.877 92.877 128.595 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009793 -0.513055 0.263947 0.816765 0.010247 -0.005605 0.006530 0.534555 -0.646246 0.544627 0.012873 0.018323 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_055.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_055.osc Filename: ../images/original/mpr17_055.osc ************************************************ Processing Image 55 Phi 54.00 to 55.00 ************************************************ 1920 Reflections generated: 279 Fully recorded 1641 Partials 25 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1311 171 63 THERE ARE 2065 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 287 Fulls and partials to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9868 148.01 1.0328 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0032 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9867 148.01 1.0327 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.01 CCOM: -0.0028 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 0.004mm Background residual= 0.6 (peak scaled to 255) *0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0-0*1-0-0-0-0-0-0-0-0-0 -0-0*0-0-0*1-0*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 2*1*1-0-0-0-0-0 -0-0-0-0-0*1 2 4 5 9 5 5 2*1*0-0-0-0-0 -0-0-0-0*1 2 3 9 B I C A 3 2*1-0-0-0-0 -0-0-0-0*1 2 5 C J U L E 5 2*1-0-0-0-0 -0-0-0-0*1 2 6 E O Z S F 5 2*1-0-0-0*0 -0-0-0*1*1 2 5 C O R P B 4 1*0*0-0-0-0 -0-0-0-0*1 1 4 8 G E F 6 3 1*0-0-0-0-0 -0-0-0-0*0*1 2 4 7 5 6 2 1*1-0-0-0-0-0 -0-0-0*0-0*1*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.052mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9863 147.95 1.0332 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.04 CCOM: -0.0122 MAX. No. of Active Reflections= 39 1848 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.564287 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.05 0.01 Reciprocal cell dimensions: 0.019168 0.019168 0.011990 90.00 90.00 60.00 Total number of reflections = 935 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00058688 Rms Resid = 0.046 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.012 0.000 -0.002 0.019161 0.011987 Shifts -0.001 -0.001 0.000001 0.000000 New -0.012 -0.001 -0.002 0.019162 0.011987 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.519 Shifts 0.000 New 0.519 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.097 -0.036 0.011 Mosaic spread New 0.519 S.D. 0.007 Reciprocal cell parameters 0.019162 0.019162 0.011987 90.000 90.000 60.000 Real cell parameters 92.910 92.910 128.618 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009791 -0.513055 0.263947 0.816765 0.010243 -0.005603 0.006529 0.534555 -0.646246 0.544627 0.012869 0.018317 0.002283 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_056.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_056.osc Filename: ../images/original/mpr17_056.osc ************************************************ Processing Image 56 Phi 55.00 to 56.00 ************************************************ 1886 Reflections generated: 244 Fully recorded 1642 Partials 26 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1322 165 54 THERE ARE 2035 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 286 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9867 148.01 1.0330 17 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0005 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9869 148.03 1.0329 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.016 0.011mm Background residual= 1.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-1-0-1-0-0-0-1-1-0-0-0 -0-0-0-1-0-0-1-1-1-0-1-1-0-0-0-0-0-0-0 -0-1-0-0-0-1-0-0-1-1-1-0-1-0-0-0-0-0-1 -1-1-0-1-1-1-1-1-1-1*1-1-1-1-0-0-0-0-1 -0-0-1-0-1-1-1*1*1*2*2*1-1-0-0-1-0-0-1 -0-0-0-1-1-1*1 2 3 3 4 3*1-1-1-0-1-0-1 -0-1-1-1-0*1 3 5 8 9 7 5 2*1-1-1-1-0-1 -0-0-1-1-1 2 5 B H J G 9 4 2-1-0-1-0-1 -0-0-0*1-1 3 7 G P T O D 5 2*1-0-0-0-1 -0-0-1-1*1 3 8 I U Z T E 5 2*1-1-1-0-1 -1-1-1-1-1 3 7 F R U O C 5 2-1-0-1-0-0 -0-0-1-1-1 2 5 9 H G D 7 3 1-1-1*1-0-1 -1-0-1-1-1*2 3 5 7 6 6 3 2-1-1-1-1-0-1 -0-0-1-1-1*1*2 2 3 2 2 2-1-1-1-1-1-0-0 -0-0-1-0-1-1*1*1*1*1-1-1-0-0-1-1-0-0-0 -0-0-1-1-0-0-1-1-1-1-1-1-1-1-1-0-1-0-0 -0-0-0-0-0-0-1-1-1-1-1-0-1-0-0-0-1-0-1 -0-0-0-1-1-1-1-1-1-0-1-0-1-0-0-0-1-0-0 -0-0-0-1-0-0-1-0-1-0-1-0-0-0-0-0-0-0-1 Refinement using reflections over entire image ONLY 4 spots found in bin 7 Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9868 148.02 1.0329 16 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0025 MAX. No. of Active Reflections= 39 1810 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.562347 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.04 0.01 Reciprocal cell dimensions: 0.019162 0.019162 0.011987 90.00 90.00 60.00 Total number of reflections = 907 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00051363 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.009 0.015 0.019159 0.011990 Shifts 0.001 0.001 -0.000001 0.000000 New 0.002 0.011 0.016 0.019158 0.011990 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.517 Shifts -0.003 New 0.514 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.086 -0.032 0.027 Mosaic spread New 0.514 S.D. 0.007 Reciprocal cell parameters 0.019158 0.019158 0.011990 90.000 90.000 60.000 Real cell parameters 92.928 92.928 128.588 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009829 -0.000535 0.009793 -0.513055 0.263947 0.816765 0.010241 -0.005602 0.006530 0.534555 -0.646246 0.544627 0.012866 0.018313 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_057.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_057.osc Filename: ../images/original/mpr17_057.osc ************************************************ Processing Image 57 Phi 56.00 to 57.00 ************************************************ 1906 Reflections generated: 245 Fully recorded 1661 Partials 21 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1309 187 59 THERE ARE 2056 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 276 Fulls and partials to be measured Final rms residual: 0.026mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.08 0.9868 148.02 1.0326 13 -5 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0070 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0071 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.10 0.9869 148.03 1.0325 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0074 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.020 0.003mm Background residual= 1.6 (peak scaled to 255) -1-1-0-0-1-0-1-1-1-0-0-1-0-0-0-1-0-0-1 -1-1-0-1-1-1-1-1-1-0-1-0-1-0-0-1-0-0-0 -0-1-0-1-1-0-1-1-1-1-1-0-1-0-1-0-1-1-1 -0-0-1-0-1-1*1-1-1-1-1-0-1-1-0-0-0-1-1 -1-0-1-1-1-1*1*1*2*1*2-1-1-1-1-0-0-1-1 -1-0-1-0-1*1*2 3 4 3 4 2*1-1-1-0-1-1-0 -1-1-1-0-1*2 3 6 9 8 8 4 2-1-1-0-0-0-1 -1-0-1-1*1 2 5 B I I F 8 4 1-1-0-0-1-0 -0-1-1-1*1 2 7 F P T O C 5 2-1-0-1-0-0 -1-0-1-0*2 3 8 I U Z Q E 5 2-1-1-0-0-1 -1-0-1-1*1 3 6 G Q W N C 4 1-1-0-1-0-1 -1-0-1-1-1 2 5 B I J E 7 2 1-1-1-1-1-0 -0-1-1-1-1*1 3 5 9 8 7 3 2-1-1-0-0-0-1 -0-0-0-0-1-1*2 3 3 3 2 2-1-1-1-0-0-0-1 -1-1-0-0-0-1-1*1*2*1*1-1-1-1-1-1-0-0-1 -1-1-1-0-1-0-0-1-1-1-1-0-1-0-1-1-1-1-1 -0-1-0-0-1-0-1-1-1-1-0-1-0-0-0-1-1-0-1 -1-1-1-0-0-0-1-0-1-0-0-0-1-0-1-1-0-0-0 -0-0-1-0-0-0-1-0-1-0-1-0-1-1-1-0-1-0-0 Refinement using reflections over entire image Final rms residual: 0.051mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.09 0.9869 148.04 1.0327 21 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.01 CCOM: -0.0037 MAX. No. of Active Reflections= 37 1832 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.560073 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.03 0.03 Reciprocal cell dimensions: 0.019158 0.019158 0.011990 90.00 90.00 60.00 Total number of reflections = 857 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00055986 Rms Resid = 0.047 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.005 -0.018 0.019158 0.011989 Shifts 0.001 0.000 0.000002 0.000000 New -0.004 0.006 -0.017 0.019160 0.011989 S.D. 0.005 0.004 0.000006 0.000002 Mosaic spread Old 0.516 Shifts -0.001 New 0.515 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.083 -0.025 0.010 Mosaic spread New 0.515 S.D. 0.008 Reciprocal cell parameters 0.019160 0.019160 0.011989 90.000 90.000 60.000 Real cell parameters 92.917 92.917 128.596 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009830 -0.000535 0.009793 -0.513055 0.263947 0.816765 0.010242 -0.005602 0.006530 0.534555 -0.646246 0.544627 0.012868 0.018315 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_058.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_058.osc Filename: ../images/original/mpr17_058.osc ************************************************ Processing Image 58 Phi 57.00 to 58.00 ************************************************ 1912 Reflections generated: 262 Fully recorded 1650 Partials 28 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1296 189 54 THERE ARE 2040 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 286 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9865 147.98 1.0330 11 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0026 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9865 147.98 1.0329 7 -2 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0021 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9866 147.99 1.0328 7 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0011 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.009 -0.006mm Background residual= 0.5 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0*1*0*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*1*0*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 2*1*0-0-0-0-0-0 -0-0-0-0*1*1 2 3 6 6 7 4 2*1-0-0-0-0-0 -0-0-0-0*1 1 3 7 E F F 9 4 1*0-0-0-0-0 -0-0-0*0*1 2 5 B M R Q E 6 2*1-0-0-0-0 -0-0-0-0*1 2 5 E R Z W I 6 2*1-0-0-0-0 -0-0-0-0*1 2 4 C P Y S H 5 1-0-0-0-0-0 -0-0-0-0*1 1 3 8 G N G A 3 1*0-0-0-0-0 -0-0-0-0-0*1 2 4 7 9 6 4 1*1-0-0-0-0-0 -0-0-0-0*0*0*1 2 2 3 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.05 1.0325 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0056 MAX. No. of Active Reflections= 38 1830 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.558124 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.03 0.01 Reciprocal cell dimensions: 0.019160 0.019160 0.011989 90.00 90.00 60.00 Total number of reflections = 840 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 43 Sum of (RO-RC)/D*)**2 = 0.00048486 Rms Resid = 0.045 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 -0.002 0.004 0.019169 0.011992 Shifts -0.001 -0.001 0.000001 0.000000 New -0.006 -0.003 0.003 0.019170 0.011991 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.511 Shifts -0.002 New 0.509 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.089 -0.022 0.013 Mosaic spread New 0.509 S.D. 0.008 Reciprocal cell parameters 0.019170 0.019170 0.011991 90.000 90.000 60.000 Real cell parameters 92.871 92.871 128.575 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009794 -0.513055 0.263947 0.816765 0.010247 -0.005605 0.006531 0.534555 -0.646246 0.544627 0.012874 0.018324 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.56 image FILENAME: ../images/original/mpr17_059.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_059.osc Filename: ../images/original/mpr17_059.osc ************************************************ Processing Image 59 Phi 58.00 to 59.00 ************************************************ 1887 Reflections generated: 257 Fully recorded 1630 Partials 26 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1283 194 50 THERE ARE 2012 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 282 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9864 147.95 1.0332 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9863 147.95 1.0331 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0074 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.013 0.023mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1-1-1-0-0-0-0-0-0-0 -0-0-0-0-1*1*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0*1*2 2 3 4 3 2*1-1-0-0-0-0-0 -0-0-0-0*1*1 3 6 8 A 8 5 2*1-0-0-0-0-0 -0-0-0-0*1 2 5 B H J G A 4 1-1-0-0-0-0 -0-0-0-0*1 2 6 G P U P E 5 2*1-0-1-0-0 -0-0-0-0*1 2 7 G T Z T E 5 1*1-1-0-0-0 -0-0-0*1*1 2 5 D Q T N B 4 1-1-0-0-0-0 -0-0-0-0*1 1 3 8 E F C 6 2 1*1*1-0-0-0 -0-0-0-0-0*1 2 3 5 6 4 2 1-0-1-0-0-0-0 -0-0-0-0-1*1*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.051mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9860 147.90 1.0335 19 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0026 MAX. No. of Active Reflections= 41 1817 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.555772 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.02 0.01 Reciprocal cell dimensions: 0.019170 0.019170 0.011991 90.00 90.00 60.00 Total number of reflections = 875 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00049502 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.003 -0.009 -0.002 0.019169 0.011990 Shifts 0.000 0.000 0.000000 0.000000 New 0.003 -0.009 -0.003 0.019168 0.011990 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.512 Shifts -0.003 New 0.509 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.095 -0.029 0.010 Mosaic spread New 0.509 S.D. 0.007 Reciprocal cell parameters 0.019168 0.019168 0.011990 90.000 90.000 60.000 Real cell parameters 92.878 92.878 128.594 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009793 -0.513055 0.263947 0.816765 0.010247 -0.005605 0.006530 0.534555 -0.646246 0.544627 0.012873 0.018323 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_060.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_060.osc Filename: ../images/original/mpr17_060.osc ************************************************ Processing Image 60 Phi 59.00 to 60.00 ************************************************ 1865 Reflections generated: 269 Fully recorded 1596 Partials 27 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1257 178 56 THERE ARE 1991 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 255 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.025mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9863 147.95 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0029 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0067 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 0.9865 147.97 1.0331 12 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0072 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.010 0.008mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-1*1-0-1-0-0-0-0*0-0-0 -0-0-0-0-0-1-0*1*1*1*1-1-0-0-0-0-0-0-0 *0-0-0-0-0*1*1*1*2*2*2*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 4 4 4 2*1*1-1-0-0-0-0 -0-0-0-0-0*1 2 5 9 9 9 5 3*1*1*1-0-0-0 -0-0-0-1*1 1 4 9 G J I A 5 2*1*1-0-0-0 -0-0-0*1*1 2 5 D O S R G 6 2*1*1-1-0-0 -0-1-0*1*1 2 5 E R Z V I 7 2*1-0-0-0-0 -0-0-1-1*1 2 4 C N X Q G 5 2-1*1-0-0-0 -0-0-0-1*1 1 3 8 E L G A 3 1-1-1-1-0-0 -0-0-0-0-0*1 2 4 6 9 7 5 2*1-1*1-0-0-0 *0-0-1*1-0*1*1 2 2 4 2 2*1*1-0-1-0-0-0 -0-0-0-0-0-1*1*1*1*2*1*1-1*1-0-0-0-0-0 -0-0-0-0-0-0-0*1-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0-0-0-1-0-0-0-0-0-0-0 -0-0-0*0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.056mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9864 147.95 1.0334 16 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0060 MAX. No. of Active Reflections= 38 1793 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.553644 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.03 0.01 Reciprocal cell dimensions: 0.019168 0.019168 0.011990 90.00 90.00 60.00 Total number of reflections = 902 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00057046 Rms Resid = 0.047 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 0.008 0.000 0.019166 0.011991 Shifts 0.000 0.000 0.000001 0.000000 New -0.006 0.008 0.000 0.019167 0.011991 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.519 Shifts -0.001 New 0.518 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.091 -0.020 0.009 Mosaic spread New 0.518 S.D. 0.008 Reciprocal cell parameters 0.019167 0.019167 0.011991 90.000 90.000 60.000 Real cell parameters 92.885 92.885 128.577 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009794 -0.513055 0.263947 0.816765 0.010246 -0.005604 0.006531 0.534555 -0.646246 0.544627 0.012872 0.018321 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1904 Reflections generated: 272 Fully recorded 1632 Partials 34 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1277 194 55 THERE ARE 2030 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 49 Phi 48.00 to 49.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 3.0 -0.002 -0.005 608 1.79 2.06 1411.8 11.0 0 0 906 0.979 2 6 63 63 136 21 19 1.9 0.011 -0.009 1163 0.71 -0.12 1472.1 7.9 52 0 768 0.983 3 6 63 136 193 21 21 5.0 0.025 -0.004 592 1.85 -1.68 1396.0 26.3 14 2 980 0.965 4 63 136 6 63 19 21 1.5 -0.005 0.002 2280 -0.11 0.79 1471.1 8.7 0 22273 0.988 5 63 136 63 136 19 19 0.7 0.002 -0.006 1978 -0.43 0.22 1406.7 5.2 0 51 437 1.000 6 63 136 136 193 19 21 1.5 0.001 -0.012 2402 -0.22 -0.77 1487.7 8.9 0 52148 0.996 7 136 193 6 63 21 21 6.5 -0.003 0.001 537 -2.42 1.30 1365.5 43.1 0 1 994 0.978 8 136 193 63 136 21 19 2.9 -0.008 -0.008 1072 -1.23 -0.08 1476.8 12.2 54 0 870 0.985 9 136 193 136 193 21 21 2.9 -0.018 -0.011 675 -1.89 -1.90 1394.0 7.7 0 1 869 0.970 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 608 RMSBG 3.0 Profile factor 0.47 -]-0-]-]-0-0-0-0-0-0-0-0-]-0-0-0-]-]-0-]-] -]-0-]-]-]-0-0-0-0-0-0-1-0-0-0-0-]-0-]-]-] -0-0-0-0-0-0-0-1-0-1-1-1-0-0-0-1-0-0-0-]-] -0-0-0-0-0-0-0-1-1-1-1-1-1-0-1-0-0-]-0-0-] -0-0-0-0-1-0-1 1 1 1 2 2 2 1-0-1-0-1-0-0-] -0-0-0-1-0-1 1 2 2 3 3 4 3 2 2-1-0-0-0-0-] -0-]-0-0-1 1 1 2 4 5 6 7 6 4 3 1-1-0-0-0-0 -0-0-0-0-1 1 2 4 7 A C C B 8 4 2-0-1-0-0-] -0-0-0-0-1 2 4 6 B I L K G B 6 2-0-1-0-]-0 -0-0-0-0-1 2 4 9 H P U S L D 6 2-1-1-0-0-0 -0-0-0-1-0 3 6 B K U Z W N C 5 2-0-0-0-0-0 -0-0-0-1-1 2 6 C L T X T J A 4 2-0-0-0-0-] -0-0-0-0-1 2 5 A H N P K C 6 2 1-1-0-]-0-0 -0-0-0-0-1 2 4 8 C G F C 7 3 2 1-0-0-0-]-0 -]-]-0-0-0 1 3 5 7 8 8 6 3 2 1 1-0-0-0-0-] -]-]-0-0-0-1 2 3 4 5 4 3 1 2 1-1-0-0-0-0-0 -0-0-0-]-0-0-0 1 2 2 1 1 1 1-1-1-0-0-0-0-] -]-]-0-0-0-0-0-1-1-1-0-1-1-1-1-1-0-0-0-0-] -]-]-]-]-0-0-0-1-1-0-0-1-0-1-0-1-0-0-0-]-0 -]-]-]-]-0-0-0-1-0-1-0-0-1-0-0-0-0-]-0-0-0 -]-]-0-0-0-]-0-0-0-0-0-0-1-0-0-0-0-0-0-0-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1163 RMSBG 1.9 Profile factor 0.48 *0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0 *0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0-] -0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0 1 1 2 2 2 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-0 1 2 3 4 4 4 4 3 1-1-0-0-0-0-] -0-0-0-0-0 1 1 3 5 8 A A 8 6 3 1-1-0-0-0-0 -0-0-0-0-0 1 2 5 A F J I F A 5 2-1-0-0-0-0 -0-0-0-0-1 1 3 8 F O T S L C 6 2-1-0-0-0-0 -0-0-0-0-0 2 4 9 I S Z X O D 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 H Q V T K A 4 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 E J L I C 6 3 1-0-0-0-0-0 -0-0-0-0-0 1 3 6 9 C C 9 6 3 1 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 5 6 5 4 2 1 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0*0*0*0*0*0*0*]-0 -]-0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*] -0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*0 Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 592 RMSBG 5.0 Profile factor 0.55 *0*1*1*3*2*1*0-0-0-1-0-0-0-]-]-0-]-]-]-]-] -]-0-2-3-3-1-0-0-0-0-0-0-0-0-]-0-]-]-]-]-] -0-0-0-2-2-2-1-0-0-0-0-1-0-1-0-0-0-]-]-]-] -0-0-0-1-1-1-0-0-1-1-1-1-1-2-1-1-1-]-]-]-] -]-0-]-0-1-0-0-0-1-1-1-3-2-3-2-1-0-]-]-]-] -]-]-]-]-]-0-1 1 2 3 3 4 4 3-2-1-0-]-]-0-] -]-]-]-]-0-0 1 2 4 6 7 7 7 5 3-1-0-]-]-]-] -]-]-]-0-0 1 2 4 8 B D D B 8 4 1-0-0-]-0-] -]-0-]-]-0 1 3 7 C J M L G B 6 3-1-0-]-]-] -]-]-]-0-0 2 4 8 G Q W U M E 8 3-1-1-0-]-] -]-]-0-1-1 2 4 A I S Z Z Q G 8 4-1-1-0-0-] -]-0-0-1-1 2 5 A H P V U N E 6 4-1-0-0-0-] -0-0-0-1-1 2 4 8 D K M L G A 5 3-1-0-]-0-] -1-0-0-0-0 2 4 6 A D E C 9 6 3 2-1-0-0-]-] -1-1-0-0-1-1 3 5 6 8 7 6 5 3 1-1-0-0-0-0-] -1-0-0-0-0-0-1 3 3 4 4 3 2 2-1-1-0-0-]-0-0 -0-0-]-]-0-0-0-1-1-2-1-2-1-1-1-0-0-0-]-0-] -]-0-]-0-]-0-]-1-0-0-0-0-0-0-0-1-0-0-0-0-] -]-]-]-]-]-]-0-0-0-0-]-1-]-0-0-1-1-1-2-1-1 -]-0-]-]-]-0-]-0-0-0-]-0-]-0-0-1-2-3-4-4-3 -]-0-]-]-]-]-]-0-]-]-]-]-]-0*0*1*2*3*4*5*3 Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2280 RMSBG 1.5 Profile factor 0.46 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 3 2 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 5 6 5 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 B C A 7 3 1-1-0-0-0-0 -0-0-0-1 1 2 6 C I L I B 5 2 1-0-0-0-0 -0-0-0-1 1 3 7 G Q U Q G 6 2 1-0-0-0-0 -0-0-0-0 1 3 8 I U Z V I 7 2 1-0-0-0-0 -0-0-0-0 1 2 7 G S Y T H 6 2 1-0-0-0-0 -0-0-0-0 1 2 5 B L P L B 4 1 1-0-0-0-0 -0-0-0-0-0 1 3 6 B E B 6 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 3 5 6 5 3 1-1-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1978 RMSBG 0.7 Profile factor 0.49 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 6 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 3 8 E G E 9 4 1-0-0-0-0-0 -0-0-0-0-0 2 5 D M R O E 6 2-0-0-0-0-0 -0-0-0-0-1 2 6 F S Z U H 6 2-0-0-0-0-0 -0-0-0-0-0 2 5 E Q X R F 5 1-0-0-0-0-0 -0-0-0-0-0 1 4 9 H K G 9 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 6 3 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 2 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2402 RMSBG 1.5 Profile factor 0.49 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 3 4 4 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 1 3 6 9 A 9 7 3 2-1-0-0-0-0 -0-0-0-0 1 2 5 A G J H C 6 3 1-0-0-0-0 -0-0-0-1 1 3 7 F O T Q H 8 3 1-1-0-0-0 -0-0-0-1 2 4 8 H S Z V J 9 3 1-1-0-0-0 -0-0-1-1 2 4 8 H R W S H 8 3 1-1-0-0-0 -0-0-0-1 1 3 7 D J L I C 6 3 1-1-0-0-0 -0-0-0-1-1 2 5 8 B B A 6 4 2-1-0-0-0-0 -0-0-0-0-1-1 3 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 537 RMSBG 6.5 Profile factor 0.50 -]-]-]-]-]-0-]-0-0-0-0-0-0-1-1-0-]-0-0-0-0 -]-]-]-]-]-]-0-0-]-]-0-0-0-0-1-0-0-0-]-0-] -]-]-]-0-0-]-0-0-0-0-]-1-0-0-0-1-1-0-0-0-0 -]-]-]-0-0-0-0-1-0-1-0-0-0-0-1-0-0-0-0-0-0 -]-]-0-0-0-0-0-1-1-1-1-2-1-1-1-0-0-0-0-1-0 -]-]-]-0-1-0-1 2 2 3 3 3 2 1-0-1-1-0-0-0-0 -]-]-]-0-0-1 2 4 6 6 6 5 4 2 1-1-1-1-0-0-0 -]-]-]-0-1 1 3 6 9 C C A 7 4 2 1-1-1-1-1-0 -]-]-]-0-1 2 4 8 E J L I C 6 3 2-1-1-1-0-0 -]-]-0-0-1 2 5 C K R U Q I 9 4 2-1-0-0-0-0 -0-0-0-0-1 2 5 C M W Z U L B 5 2-1-1-0-0-0 -]-0-0-1-1 2 4 A J U Y T K A 4 1-0-0-0-0-0 -0-0-0-1-1 2 3 6 D L Q N G 8 3 2-0-0-0-0-0 -1-2-0-1-1 1 2 3 7 B E E 9 5 2 1-0-0-0-1-0 -3-4-0-0-0-0 1 2 2 5 7 7 5 3 1-0-0-0-0-0-0 -5-4-1-0-]-1-0 1 1 1 3 3 2 1-0-]-0-0-]-0-1 -7-4-1-]-]-0-0-0-0-0-1-0-1-0-0-]-0-0-0-]-0 -6-2-1-]-0-]-0-0-0-0-0-0-0-]-0-0-0-0-0-]-0 -3-1-1-]-]-0-]-0-]-]-]-0-0-0-]-0-0-0-]-0-0 -0-]-0-]-]-0-0-]-]-0-]-0-0-0-]-0-]-]-]-]-0 -]-]-]-]-]-]-]-]-]-]-]-]-]-0-0-0-0-]-]-0-0 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1072 RMSBG 2.9 Profile factor 0.48 *]*]*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-]-0 -]*]*]*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0 -0-0*]*0*0*0*0*0*0-1-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0-] -]-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -0-0-0-0-1 1 2 4 7 9 9 8 6 4 2 1-0-0-0-0-0 -]-0-0-0-1 2 4 8 D H I G B 7 3 1-1-0-0-0-0 -0-0-0-0-1 2 5 B J P S P H A 4 2-1-0-0-0-0 -0-0-0-0-1 2 6 D M V Z V L B 5 2-1-0-0-0-0 -]-0-0-1-1 2 5 B L U X T J A 5 2-1-0-0-0-0 -]-0-0-1-1 2 4 8 E L N K E 8 3 2-0-0-0-0-0 -]-0-0-2-2 2 2 4 7 A B A 7 4 2 1-0-0-0-0-0 -]-0-0-1-1-1 2 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -]-]-0-0-1-1-1 1 1 1 2 2 1 1-1-0-0-0-0-0-0 -]-]-]-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-1-0*0*0*0*0*0*0*0-0-0 -]-]-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0-0 -]-]-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*0*] Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 675 RMSBG 2.9 Profile factor 0.43 -0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-0-0-]-0-0 -0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-1 -]-0-0-0-0-0-0-0-0-1-0-1-0-0-1-0-0-0-]-0-0 -]-]-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-]-]-0 -]-0-0-0-0-0-0 1 1 1 1 1 1 1-0-1-0-0-]-0-] -]-0-0-0-0-1 1 2 2 2 2 2 2 2 1-1-0-0-0-0-0 -0-]-0-0-0 1 2 3 4 4 5 5 4 3 2 1-1-0-0-0-0 -]-0-0-1 1 2 3 5 7 9 A A 8 5 3 1 1-1-0-0-0 -0-0-0-1 1 3 5 9 D H J I D 8 4 2 1-0-0-0-] -0-0-0-1 2 4 7 D K Q T Q J B 5 3 1-0-0-]-] -0-0-0-0 2 4 8 F O W Z U K B 6 3 1-1-0-0-0 -0-1-0-1 2 4 7 E N V X R I A 5 3 1-0-0-0-] -0-0-0-1 2 3 6 B H M N I D 8 4 2 1-0-0-0-] -0-0-0-0 1 2 4 6 A B C A 8 5 3 1 1-1-0-]-0 -0-0-0-0-0 1 2 3 4 5 6 5 4 3 2 1-0-1-0-0-] -]-0-0-0-0-1 1 2 2 3 3 3 2 2 1-1-1-0-0-0-] -]-]-0-0-0-1-0 1 1 1 1 2 1 1-1-1-0-0-0-0-] -]-]-0-0-0-0-0-1-1-1-0-1-1-1-0-1-0-0-]-]-] -0-0-]-0-]-0-0-1-0-1-0-1-0-1-0-1-0-0-]-0-] -]-0-]-]-]-0-0-0-0-0-0-1-0-1-1-0-0-0-0-0-] -]-0-0-0-]-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-] List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -2 4 26 823.8 -413.8 986 1035 8711 169 1.0 0.0 4.8 29.8 709.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1857 Spots measured on this image 256 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 296 1009 198 129 108 66 29 18 4 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.0 1.1 1.6 1.5 1.7 0. 148. 154. 170. 184. 210. 288. 458. 850. 2990. 0. 148. 154. 171. 183. 207. 280. 475. 858. 3070. Maximum Intensity= 507311 Minimum Intensity= -437 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 19 28 32 39 40 39 41 256 46267 14376 9532 4399 2265 874 642 220 6527 710 333 218 180 188 168 149 129 219 43.4 37.6 34.3 22.3 11.0 4.8 4.1 1.7 15.7 Profile fitted partials: Number 59 122 161 207 227 251 269 305 1601 13952 7563 4851 3032 1627 989 390 126 2445 276 210 194 192 191 176 151 133 176 26.5 20.3 18.8 11.9 6.7 4.6 2.3 0.9 8.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 19 28 32 39 40 39 41 256 45961 14011 9263 4331 2338 954 728 275 6486 687 279 244 194 187 168 148 129 218 42.1 40.5 29.1 18.8 10.8 5.2 4.6 2.0 15.0 Summation integration partials Number 59 122 161 207 227 251 269 305 1601 13819 7444 4704 3019 1721 1078 450 139 2455 276 210 194 192 191 176 151 133 176 26.3 20.0 18.3 11.9 7.0 5.1 2.6 1.0 8.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 282 319 1624 801 720 2055 1637 SIGMA(IMEAN) 157 157 185 164 157 199 175 NUMBER 249 93 93 82 133 139 119 %age recorded 60 70 80 90 100 FULL IMEAN 4754 3123 5671 7010 3147 6486 SIGMA(IMEAN) 235 210 267 335 200 481 NUMBER 96 104 114 108 271 256 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1481499 157 16 19 4 6 4 1 1 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.8 for PARTIALS 6.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.012 -0.005 1 -0.016 -0.028 0 0.000 0.000 0 0.000 0.000 26 0.003 -0.017 25 -0.002 -0.017 0 0.000 0.000 0 0.000 0.000 24 0.009 0.002 22 0.001 -0.011 0 0.000 0.000 0 0.000 0.000 2 -0.031 0.014 3 0.007 -0.002 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1853 Reflections written to MTZ file with batch number 49 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 2 0 0 0 0 8 Nhkls 0 0 3 0 0 1 0 0 0 0 4 Rfactor 0.000 0.000 0.220 0.000 0.000 0.036 0.000 0.000 0.000 0.000 0.058 SDratio 0.00 0.00 0.83 0.00 0.00 1.77 0.00 0.00 0.00 0.00 1.14 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 2 2 2 2 Nhkl 0 0 0 0 1 1 1 1 Rfactor 0.000 0.000 0.000 0.000 0.036 0.495 0.118 0.246 SDratio 0.00 0.00 0.00 0.00 1.77 1.09 0.83 0.44 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 50 Phi 49.00 to 50.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -2 4 -76 824.1 -414.0 986 1035 110881 1502 1.2 0.0 4.7 32.5 739.0 Background plane gradient too steep -1 -5 0 22 315.2 -1576.9 1095 985 4950 138 1.1 0.0 -2.9 43.9 845.3 Background plane gradient too steep 1 -6 -32 61 -5720.8 -2772.3 1207 400 28563 544 1.6 0.0 119.6 67.7 2430.5 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.1 have been rejected as outliers in the determination of the detector error 1813 Spots measured on this image 247 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 263 995 184 141 105 77 28 11 9 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.8 1.2 1.3 1.7 1.0 0. 149. 153. 171. 181. 208. 277. 472. 857. 1550. 0. 149. 154. 171. 180. 203. 273. 467. 919. 1517. Maximum Intensity= 234985 Minimum Intensity= -472 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 27 28 32 35 39 31 45 247 24736 13876 9524 4154 1625 881 578 212 4617 453 264 219 182 184 172 148 127 191 56.0 42.5 34.2 21.0 8.7 4.8 3.8 1.6 16.3 Profile fitted partials: Number 68 109 161 203 212 259 260 294 1566 19142 6794 4610 3237 1662 1274 297 106 2703 342 197 192 195 191 180 149 133 179 29.6 23.8 17.4 12.8 6.8 5.0 1.8 0.8 8.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 27 28 32 35 39 31 45 247 24646 13492 9228 4078 1710 953 695 270 4576 392 271 246 192 182 168 146 128 192 55.2 38.9 28.3 18.3 9.0 5.2 4.6 2.0 15.1 Summation integration partials Number 68 109 161 203 212 259 260 294 1566 19049 6671 4518 3221 1739 1351 344 134 2715 342 197 192 195 191 180 149 133 179 29.6 23.4 17.1 12.8 7.2 5.4 2.1 1.0 8.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 255 287 2901 976 1357 3353 2479 SIGMA(IMEAN) 159 153 243 164 168 241 182 NUMBER 232 98 83 68 126 123 112 %age recorded 60 70 80 90 100 FULL IMEAN 3964 4626 2627 6490 3492 4576 SIGMA(IMEAN) 248 240 182 381 222 228 NUMBER 118 120 111 124 251 247 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1431457 155 12 15 8 8 8 3 0 2 0 0 1 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 4.4 for PARTIALS 5.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.033 -0.054 1 -0.035 -0.100 0 0.000 0.000 0 0.000 0.000 29 0.004 -0.009 23 -0.006 -0.017 0 0.000 0.000 0 0.000 0.000 26 -0.016 0.004 27 0.011 -0.012 0 0.000 0.000 0 0.000 0.000 1 0.045 -0.043 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1807 Reflections written to MTZ file with batch number 50 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 12 2 2 0 0 0 0 0 16 Nhkls 0 0 6 1 1 0 0 0 0 0 8 Rfactor 0.000 0.000 0.120 0.001 0.064 0.000 0.000 0.000 0.000 0.000 0.063 SDratio 0.00 0.00 0.70 0.03 3.43 0.00 0.00 0.00 0.00 0.00 1.36 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 2 0 0 4 2 4 Nhkl 0 2 1 0 0 2 1 2 Rfactor 0.000 0.056 0.001 0.000 0.000 0.204 0.157 0.128 SDratio 0.00 2.43 0.03 0.00 0.00 0.99 0.82 0.38 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 51 Phi 50.00 to 51.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 1 -5 0 -939.6 104.1 937 864 32 110 1.0 1.0 0.8 -25.8 853.7 Background plane gradient too steep -1 -5 0 34 315.2 -1576.6 1095 986 129079 1746 1.3 0.0 -1.5 39.9 877.2 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1831 Spots measured on this image 253 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 271 969 189 144 106 92 32 16 10 BGRATIO 1.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.1 1.4 1.6 1.7 190. 148. 154. 171. 179. 211. 283. 479. 813. 2074. 190. 148. 154. 172. 178. 207. 275. 481. 856. 2122. Maximum Intensity= 466722 Minimum Intensity= -388 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 19 22 28 32 36 31 37 48 253 54333 10053 10052 4338 2063 972 387 192 7121 872 215 218 181 184 169 147 128 224 49.2 40.0 36.3 21.9 10.6 5.7 2.6 1.5 16.8 Profile fitted partials: Number 71 115 154 199 223 253 272 291 1578 22490 8741 4997 3352 1690 898 440 106 3037 383 215 197 194 191 175 152 134 183 32.2 29.0 18.0 13.9 7.0 4.5 2.5 0.8 9.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 19 22 28 32 36 31 37 48 253 53854 9727 9675 4291 2144 1054 390 236 7040 780 224 253 197 185 167 145 127 223 51.3 36.5 29.2 18.6 10.7 6.3 2.6 1.8 15.6 Summation integration partials Number 71 115 154 199 223 253 272 291 1578 22342 8554 4888 3332 1767 969 493 130 3040 383 215 197 194 191 175 152 134 183 32.0 28.5 17.7 13.9 7.4 4.9 2.9 0.9 9.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 257 334 940 1214 2234 1996 3748 SIGMA(IMEAN) 157 155 166 169 225 172 218 NUMBER 226 104 102 72 142 119 99 %age recorded 60 70 80 90 100 FULL IMEAN 3752 5695 3756 6749 4978 7040 SIGMA(IMEAN) 206 333 209 294 268 468 NUMBER 115 102 91 124 282 253 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1321497 145 20 12 8 5 7 3 1 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.8 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.008 -0.020 1 0.009 0.013 0 0.000 0.000 0 0.000 0.000 32 0.008 -0.009 26 -0.007 -0.019 0 0.000 0.000 0 0.000 0.000 26 -0.002 0.007 24 -0.012 0.014 0 0.000 0.000 0 0.000 0.000 1 -0.067 -0.035 3 0.002 -0.001 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1826 Reflections written to MTZ file with batch number 51 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 2 2 0 0 0 0 0 18 Nhkls 0 0 7 1 1 0 0 0 0 0 9 Rfactor 0.000 0.000 0.168 0.022 0.025 0.000 0.000 0.000 0.000 0.000 0.046 SDratio 0.00 0.00 0.43 1.38 1.40 0.00 0.00 0.00 0.00 0.00 0.76 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 4 2 0 2 4 4 Nhkl 1 0 2 1 0 1 2 2 Rfactor 0.022 0.000 0.031 0.000 0.000 1.769 0.197 0.079 SDratio 1.38 0.00 1.04 0.00 0.00 0.29 0.68 0.21 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 52 Phi 51.00 to 52.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -4 -3 31 -276.4 -1401.2 1079 928 17 78 1.0 0.0 1.4 -43.2 550.6 Background plane gradient too steep -1 -5 0 34 315.2 -1576.0 1095 985 63197 878 1.2 0.0 -0.5 45.7 863.9 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1847 Spots measured on this image 250 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 279 969 208 157 114 72 21 22 5 BGRATIO 0.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.1 1.2 1.1 0.0 0. 149. 155. 171. 183. 209. 284. 445. 801. 2307. 0. 149. 155. 171. 181. 207. 280. 432. 760. 2307. Maximum Intensity= 278532 Minimum Intensity= -369 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 9 24 26 36 32 39 41 43 250 4840 15162 11022 2571 1825 889 556 109 3628 170 264 238 173 182 166 146 128 176 23.9 44.3 34.3 14.1 9.7 5.1 3.6 0.9 13.5 Profile fitted partials: Number 60 126 176 202 230 251 269 283 1597 23422 8965 4877 3135 1531 970 422 120 2987 399 219 198 193 190 176 152 134 183 28.9 27.7 17.8 12.7 6.9 4.8 2.5 0.9 9.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 9 24 26 36 32 39 41 43 250 4669 14745 10696 2568 1903 974 618 154 3589 163 293 269 179 183 165 145 130 183 22.9 38.6 28.1 13.0 9.6 5.5 4.0 1.2 12.3 Summation integration partials Number 60 126 176 202 230 251 269 283 1597 23328 8789 4769 3144 1606 1070 489 144 3001 399 219 198 193 190 176 152 134 183 28.8 27.2 17.5 12.9 7.3 5.4 3.0 1.0 9.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 334 466 823 975 1793 3199 2725 SIGMA(IMEAN) 157 162 171 161 182 262 186 NUMBER 254 100 83 86 140 113 122 %age recorded 60 70 80 90 100 FULL IMEAN 3333 3339 7917 7110 4301 3589 SIGMA(IMEAN) 205 198 424 354 245 215 NUMBER 102 98 115 119 265 250 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1291504 155 16 15 7 8 8 3 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.8 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.019 -0.010 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 19 0.014 0.001 30 -0.003 -0.006 0 0.000 0.000 0 0.000 0.000 27 0.001 -0.006 22 -0.006 0.015 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 1 -0.036 0.058 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1841 Reflections written to MTZ file with batch number 52 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 8 0 0 0 0 0 0 0 10 Nhkls 0 1 4 0 0 0 0 0 0 0 5 Rfactor 0.000-0.552 0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.093 SDratio 0.00 0.24 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 4 2 0 Nhkl 0 0 0 1 1 2 1 0 Rfactor 0.000 0.000 0.000 0.153 1.047 0.066 0.032 0.000 SDratio 0.00 0.00 0.00 1.55 0.30 0.28 0.26 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 53 Phi 52.00 to 53.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -4 -3 34 -276.9 -1400.9 1079 928 -63 80 1.0 0.0 1.0 -42.4 555.5 Background plane gradient too steep -1 -5 0 -11 314.8 -1575.8 1095 986 1768 111 1.1 0.0 -2.3 42.2 892.7 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1868 Spots measured on this image 237 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 281 982 188 160 99 73 57 17 8 BGRATIO 1.2 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 1.0 1.3 1.3 1.5 1.7 185. 151. 154. 174. 182. 214. 288. 459. 829. 2063. 185. 152. 155. 175. 182. 211. 291. 452. 827. 2133. Maximum Intensity= 403605 Minimum Intensity= -808 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 25 23 32 33 33 43 38 237 35210 15942 11329 3204 2436 1063 369 209 5287 594 328 233 178 200 171 144 130 205 44.7 43.4 34.5 17.2 11.6 6.1 2.5 1.6 15.3 Profile fitted partials: Number 72 116 192 192 227 258 275 299 1631 22547 10882 6172 3012 1956 939 365 123 3355 385 243 214 191 197 177 153 134 188 32.0 28.5 19.9 12.6 7.8 4.6 2.2 0.9 9.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 25 23 32 33 33 43 38 237 34766 15533 11013 3175 2571 1161 420 268 5242 534 297 278 184 192 168 146 128 203 47.0 44.5 26.3 15.2 11.4 6.5 2.8 2.1 14.6 Summation integration partials Number 72 116 192 192 227 258 275 299 1631 22408 10667 5981 2966 2093 1029 418 148 3353 385 243 214 191 197 177 153 134 188 31.8 27.9 19.3 12.4 8.3 5.1 2.5 1.1 9.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 233 370 887 745 962 2861 3479 SIGMA(IMEAN) 159 157 170 160 165 221 214 NUMBER 231 103 109 75 124 126 109 %age recorded 60 70 80 90 100 FULL IMEAN 5184 4416 7895 5151 6171 5242 SIGMA(IMEAN) 318 223 551 237 290 256 NUMBER 119 121 113 150 251 237 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1411481 170 26 11 10 9 7 7 1 2 0 3 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.017 -0.018 1 0.080 -0.079 0 0.000 0.000 0 0.000 0.000 16 0.020 -0.023 22 0.007 -0.035 0 0.000 0.000 0 0.000 0.000 24 0.002 -0.006 26 -0.005 0.007 0 0.000 0.000 0 0.000 0.000 1 0.000 0.044 1 0.000 0.018 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1863 Reflections written to MTZ file with batch number 53 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 0 0 0 0 0 0 12 Nhkls 0 0 5 1 0 0 0 0 0 0 6 Rfactor 0.000 0.000 0.126 0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.071 SDratio 0.00 0.00 0.63 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.63 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 0 2 2 2 2 Nhkl 0 1 1 0 1 1 1 1 Rfactor 0.000 0.017 0.028 0.000 0.032 0.034 0.440 0.507 SDratio 0.00 0.64 0.23 0.00 0.20 0.06 1.17 0.74 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 54 Phi 53.00 to 54.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 9 8 23 -30 3661.0 5118.0 466 1310 45672 831 1.5 0.0 52.6 88.2 2376.0 Background plane gradient too steep 6 3 -33 0 -6761.3 937.4 859 299 2557 483 1.1 3.7 -6.1 5.3 1822.9 Poor profile fit -1 -4 -3 34 -276.9 -1401.2 1078 928 -41 80 1.0 0.0 0.0 -44.5 565.2 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.4 have been rejected as outliers in the determination of the detector error 1832 Spots measured on this image 220 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 266 981 187 166 90 70 36 22 13 BGRATIO 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 1.0 1.0 1.3 1.4 1.5 1.8 205. 148. 155. 174. 184. 211. 291. 465. 802. 1709. 205. 149. 156. 174. 185. 209. 293. 463. 813. 1760. Maximum Intensity= 249546 Minimum Intensity= -552 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 21 28 27 26 34 32 39 220 35605 14720 12874 4680 2181 6168 521 204 7045 630 297 258 199 202 260 150 131 232 40.4 37.1 38.4 19.0 9.9 8.5 3.4 1.5 16.4 Profile fitted partials: Number 81 115 180 184 239 246 282 285 1612 27720 6759 4848 2264 2048 1004 472 110 3234 448 194 198 184 198 178 153 134 186 36.9 23.6 17.4 10.3 7.9 4.9 2.7 0.8 9.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 21 28 27 26 34 32 39 220 35312 14333 12509 4633 2349 6541 575 235 7029 543 287 285 204 189 246 148 130 226 45.1 36.2 32.4 18.1 11.0 10.1 3.7 1.8 16.2 Summation integration partials Number 81 115 180 184 239 246 282 285 1612 27575 6636 4770 2247 2131 1073 539 126 3244 448 194 198 184 198 178 153 134 186 36.8 23.2 17.2 10.3 8.3 5.3 3.1 0.9 9.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 319 367 1263 800 1840 2306 5198 SIGMA(IMEAN) 161 157 171 165 189 186 280 NUMBER 191 117 88 69 145 108 109 %age recorded 60 70 80 90 100 FULL IMEAN 2672 4821 4237 4834 6276 7029 SIGMA(IMEAN) 212 252 243 241 353 342 NUMBER 113 126 110 163 273 220 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1441455 164 18 20 11 7 6 3 0 0 1 2 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.6 for PARTIALS 5.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.011 0.018 1 0.054 -0.020 0 0.000 0.000 0 0.000 0.000 18 0.016 0.003 22 0.011 0.004 0 0.000 0.000 0 0.000 0.000 26 -0.010 0.007 20 -0.044 0.001 0 0.000 0.000 0 0.000 0.000 3 0.009 0.014 4 -0.011 0.002 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1824 Reflections written to MTZ file with batch number 54 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 2 0 0 0 0 8 Nhkls 0 0 3 0 0 1 0 0 0 0 4 Rfactor 0.000 0.000 0.081 0.000 0.000 0.017 0.000 0.000 0.000 0.000 0.031 SDratio 0.00 0.00 0.63 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.76 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 2 2 2 0 0 Nhkl 0 0 1 1 1 1 0 0 Rfactor 0.000 0.000 0.017 0.010 0.120 0.795 0.000 0.000 SDratio 0.00 0.00 1.07 0.17 0.64 0.86 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 55 Phi 54.00 to 55.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 0 -3 13 -529.9 -102.7 957 904 495 67 1.3 0.0 8.6 -17.1 336.4 Background plane gradient too steep -1 -4 -3 -4 -276.7 -1401.6 1079 928 -161 80 0.9 0.0 1.7 -41.7 556.6 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.4 have been rejected as outliers in the determination of the detector error 1848 Spots measured on this image 279 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 287 984 180 141 101 73 51 18 12 BGRATIO 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.2 1.3 1.4 1.5 162. 148. 156. 177. 186. 209. 288. 470. 799. 2355. 162. 148. 156. 177. 185. 205. 287. 467. 797. 2363. Maximum Intensity= 405022 Minimum Intensity= -504 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 24 31 37 36 46 43 51 279 40928 16790 11978 4977 2112 1191 577 166 5637 651 320 261 188 187 174 147 131 207 51.6 44.5 37.1 22.8 10.8 6.5 3.7 1.2 16.3 Profile fitted partials: Number 79 118 161 184 238 229 281 279 1569 31578 8879 4991 2846 1834 1650 526 100 3735 498 219 201 192 197 189 155 134 194 37.3 25.2 16.8 11.5 7.1 4.6 3.0 0.7 9.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 24 31 37 36 46 43 51 279 40464 16342 11597 4927 2174 1310 621 225 5576 603 311 277 205 187 170 147 131 207 50.5 42.9 32.8 18.7 10.6 7.2 4.0 1.6 15.3 Summation integration partials Number 79 118 161 184 238 229 281 279 1569 31469 8714 4891 2827 1906 1729 583 137 3743 498 219 201 192 197 189 155 134 194 37.3 24.7 16.6 11.5 7.5 5.1 3.3 1.0 9.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 459 385 630 858 1488 1819 2396 SIGMA(IMEAN) 163 160 163 166 188 178 189 NUMBER 222 115 98 81 146 138 98 %age recorded 60 70 80 90 100 FULL IMEAN 2964 7276 6153 7830 9504 5576 SIGMA(IMEAN) 198 289 293 404 544 278 NUMBER 107 83 118 122 241 279 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1241479 173 32 17 9 6 1 2 4 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.6 for PARTIALS 4.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.024 -0.039 1 -0.002 -0.006 0 0.000 0.000 0 0.000 0.000 30 -0.002 -0.016 29 -0.010 -0.017 0 0.000 0.000 0 0.000 0.000 27 -0.007 -0.006 27 -0.007 0.003 0 0.000 0.000 0 0.000 0.000 2 -0.010 0.023 2 -0.012 0.010 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1839 Reflections written to MTZ file with batch number 55 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 20 4 0 0 0 0 0 0 26 Nhkls 0 1 10 2 0 0 0 0 0 0 13 Rfactor 0.000-0.401 0.061 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.055 SDratio 0.00 0.82 0.49 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.70 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 4 0 6 4 8 Nhkl 0 0 2 2 0 3 2 4 Rfactor 0.000 0.000 0.040 0.026 0.000 0.033 0.015 0.638 SDratio 0.00 0.00 1.26 0.30 0.00 0.33 0.16 0.82 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 56 Phi 55.00 to 56.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 0 -3 -90 -529.9 -102.6 957 903 261 66 1.3 0.0 11.0 -17.0 352.8 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 9.9 have been rejected as outliers in the determination of the detector error 1810 Spots measured on this image 244 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 258 961 181 155 120 73 40 14 8 BGRATIO 0.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.0 1.2 2.0 2.3 0. 151. 156. 172. 184. 212. 294. 447. 832. 1871. 0. 151. 157. 172. 183. 207. 286. 436. 853. 1989. Maximum Intensity= 211384 Minimum Intensity= -509 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 9 23 23 26 35 40 35 53 244 27187 10833 9647 5232 3283 1242 689 197 4307 584 210 216 195 196 172 151 131 189 41.2 46.3 36.1 23.7 15.8 7.0 4.2 1.5 16.1 Profile fitted partials: Number 68 123 166 192 228 230 291 268 1566 25236 7818 6026 3038 1969 892 408 123 3236 414 208 212 194 198 178 153 134 187 39.2 23.5 20.4 12.4 7.6 4.3 2.3 0.9 9.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 9 23 23 26 35 40 35 53 244 26691 10466 9313 5172 3407 1371 751 224 4270 428 232 250 206 199 171 149 131 190 47.2 39.3 28.5 21.0 15.6 7.6 4.5 1.7 14.9 Summation integration partials Number 68 123 166 192 228 230 291 268 1566 25121 7700 5839 3003 2028 967 464 153 3232 414 208 212 194 198 178 153 134 187 39.1 23.2 19.8 12.3 7.9 4.7 2.7 1.1 9.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 320 357 780 1534 1367 2571 2313 SIGMA(IMEAN) 161 159 165 182 170 189 186 NUMBER 223 90 95 79 124 110 114 %age recorded 60 70 80 90 100 FULL IMEAN 2853 7223 5545 4035 6686 4270 SIGMA(IMEAN) 195 336 322 220 339 224 NUMBER 114 96 120 120 281 244 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1341471 153 22 8 10 5 6 0 1 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.7 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.009 -0.004 1 -0.041 -0.022 0 0.000 0.000 0 0.000 0.000 25 0.009 0.006 25 -0.008 -0.003 0 0.000 0.000 0 0.000 0.000 28 -0.010 0.006 26 -0.009 0.006 0 0.000 0.000 0 0.000 0.000 1 0.008 -0.012 1 -0.002 0.005 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1805 Reflections written to MTZ file with batch number 56 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 2 0 0 0 0 0 14 Nhkls 0 0 5 1 1 0 0 0 0 0 7 Rfactor 0.000 0.000 0.113 0.011 0.007 0.000 0.000 0.000 0.000 0.000 0.042 SDratio 0.00 0.00 0.99 0.38 0.25 0.00 0.00 0.00 0.00 0.00 0.86 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 0 6 0 0 4 Nhkl 1 1 0 0 3 0 0 2 Rfactor 0.061 0.011 0.000 0.000 0.035 0.000 0.000 0.512 SDratio 1.68 0.38 0.00 0.00 0.76 0.00 0.00 0.47 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 57 Phi 56.00 to 57.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 8 7 -26 0 -5724.5 2799.0 685 400 4752 534 1.1 3.8 7.2 -2.7 1715.3 Poor profile fit -1 -4 0 17 249.5 -1296.9 1069 979 381 82 1.0 0.0 0.5 45.0 565.2 Background plane gradient too steep -1 -5 -4 9 -409.1 -1715.3 1108 915 4723 146 1.1 0.0 0.6 -38.9 1155.3 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 1832 Spots measured on this image 245 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 273 958 207 131 119 79 39 16 9 BGRATIO 1.1 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.1 1.4 1.4 0.0 225. 152. 156. 176. 185. 211. 295. 457. 827. 1913. 225. 152. 157. 176. 184. 211. 285. 462. 821. 1913. Maximum Intensity= 205577 Minimum Intensity= -513 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 21 26 31 32 39 39 44 245 34807 17826 10123 6179 2535 805 390 138 5777 570 320 232 197 198 174 148 131 208 45.6 45.3 35.0 27.2 12.2 4.6 2.6 1.0 16.4 Profile fitted partials: Number 65 129 164 199 230 236 288 276 1587 24429 7880 5530 3271 1753 968 430 126 3120 411 210 206 197 197 179 156 135 187 32.6 25.2 19.5 13.0 7.3 4.6 2.3 0.9 9.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 21 26 31 32 39 39 44 245 34535 17426 9811 6049 2701 861 448 171 5724 531 327 252 219 192 172 146 131 210 47.3 40.1 30.1 22.2 12.5 4.9 3.0 1.3 15.1 Summation integration partials Number 65 129 164 199 230 236 288 276 1587 24361 7708 5420 3268 1849 1041 482 152 3131 411 210 206 197 197 179 156 135 187 32.7 24.7 19.3 13.1 7.8 5.0 2.7 1.1 9.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 303 451 690 2368 1195 1389 2379 SIGMA(IMEAN) 160 159 163 227 168 167 183 NUMBER 222 97 99 74 143 110 106 %age recorded 60 70 80 90 100 FULL IMEAN 3787 5671 5291 5628 6169 5724 SIGMA(IMEAN) 252 269 292 284 319 286 NUMBER 120 104 102 138 272 245 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1381489 151 21 10 6 8 2 6 1 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.4 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.007 -0.046 3 0.001 -0.037 0 0.000 0.000 0 0.000 0.000 23 0.019 -0.024 24 0.001 -0.022 0 0.000 0.000 0 0.000 0.000 24 -0.001 0.009 22 0.000 0.007 0 0.000 0.000 0 0.000 0.000 1 -0.006 -0.095 2 0.002 0.013 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1822 Reflections written to MTZ file with batch number 57 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 2 0 0 0 0 8 Nhkls 0 0 3 0 0 1 0 0 0 0 4 Rfactor 0.000 0.000 0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.009 SDratio 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 4 2 0 0 2 Nhkl 0 0 0 2 1 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.300 0.000 0.000 57.000 SDratio 0.00 0.00 0.00 0.02 0.51 0.00 0.00 0.40 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 58 Phi 57.00 to 58.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 0 3 0 529.9 102.6 937 1006 4671 318 1.5 3.3 -2.3 54.7 536.4 Background plane gradient too steep -1 -4 0 34 249.4 -1297.1 1069 979 13836 230 1.1 0.0 0.8 47.2 586.5 Background plane gradient too steep -1 -5 -4 41 -409.2 -1715.4 1108 915 140082 1892 1.2 0.0 0.0 -38.4 1144.8 Background plane gradient too steep 1 -16 24 -3 5515.3 -3701.6 1295 1491 8365 296 1.2 0.0 88.6 9.7 2401.2 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.1 have been rejected as outliers in the determination of the detector error 1830 Spots measured on this image 262 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 262 956 199 146 104 91 45 14 13 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.1 1.1 1.4 1.5 1.6 0. 152. 155. 175. 186. 206. 286. 482. 817. 1675. 0. 153. 155. 175. 185. 205. 281. 482. 832. 1701. Maximum Intensity= 215967 Minimum Intensity= -440 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 17 29 36 39 36 40 48 262 42725 21522 9712 4850 2934 1148 348 157 6586 647 381 233 197 197 173 149 129 219 48.1 46.4 36.1 22.9 11.5 6.5 2.2 1.2 16.4 Profile fitted partials: Number 62 130 161 205 213 244 263 290 1568 23491 8191 5830 3283 2237 1320 509 134 3255 391 214 212 197 204 181 155 135 188 38.6 24.5 18.4 12.3 7.6 6.0 2.9 0.9 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 17 29 36 39 36 40 48 262 42449 20972 9373 4782 2984 1242 366 221 6521 632 370 240 204 197 173 146 129 219 46.9 44.8 31.9 19.6 11.6 6.9 2.3 1.7 15.5 Summation integration partials Number 62 130 161 205 213 244 263 290 1568 23294 8027 5737 3262 2309 1402 573 164 3260 391 214 212 197 204 181 155 135 188 38.3 24.0 18.2 12.3 7.9 6.4 3.3 1.2 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 405 317 903 1455 2439 2693 3448 SIGMA(IMEAN) 160 157 164 182 218 238 212 NUMBER 222 93 86 89 133 131 104 %age recorded 60 70 80 90 100 FULL IMEAN 3685 5599 6020 5977 5195 6521 SIGMA(IMEAN) 208 336 302 300 253 325 NUMBER 112 112 110 121 255 262 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1281486 158 16 12 5 10 8 3 0 0 0 2 0 0 2 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 5.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.014 0.020 2 0.040 -0.052 0 0.000 0.000 0 0.000 0.000 31 0.005 -0.010 27 -0.007 0.008 0 0.000 0.000 0 0.000 0.000 29 -0.005 -0.002 22 -0.012 -0.001 0 0.000 0.000 0 0.000 0.000 1 -0.028 -0.021 1 -0.008 0.018 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 4 1821 Reflections written to MTZ file with batch number 58 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 0 2 0 0 0 0 0 16 Nhkls 0 0 7 0 1 0 0 0 0 0 8 Rfactor 0.000 0.000 0.240 0.000 0.007 0.000 0.000 0.000 0.000 0.000 0.060 SDratio 0.00 0.00 0.81 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.76 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 4 2 6 Nhkl 0 0 0 1 1 2 1 3 Rfactor 0.000 0.000 0.000 0.007 0.737 0.074 0.022 0.262 SDratio 0.00 0.00 0.00 0.34 1.88 0.26 0.04 0.54 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 59 Phi 58.00 to 59.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 2 -4 23 -855.1 607.6 890 872 1218 108 1.0 0.0 -8.0 -28.4 894.1 Background plane gradient too steep -1 -4 0 34 249.4 -1297.8 1069 979 16212 262 1.0 0.0 0.5 46.6 574.0 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1817 Spots measured on this image 257 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 248 950 192 160 114 83 33 24 11 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.0 1.2 1.1 1.6 216. 151. 158. 174. 186. 210. 288. 460. 823. 2437. 216. 152. 158. 174. 185. 206. 281. 448. 769. 2449. Maximum Intensity= 493618 Minimum Intensity= -653 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 24 26 29 42 40 44 40 257 90304 19507 10030 3521 2298 1376 402 158 8133 1248 315 201 178 193 173 152 134 234 58.3 50.4 39.0 18.8 11.2 7.7 2.5 1.2 17.1 Profile fitted partials: Number 61 124 158 203 211 249 262 292 1560 30047 8164 6279 3340 1657 1144 372 175 3396 477 214 215 199 195 183 154 137 191 38.9 25.0 20.9 12.4 7.4 5.3 2.3 1.2 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 24 26 29 42 40 44 40 257 90098 19039 9768 3396 2376 1501 453 165 8082 1255 346 256 188 191 172 152 131 242 55.7 43.1 28.4 16.0 11.2 8.3 2.8 1.2 15.1 Summation integration partials Number 61 124 158 203 211 249 262 292 1560 29884 8018 6179 3344 1756 1294 436 205 3422 477 214 215 199 195 183 154 137 191 38.8 24.6 20.7 12.6 7.9 6.0 2.7 1.4 9.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 335 378 1256 1286 1763 3030 2627 SIGMA(IMEAN) 160 161 184 178 184 239 189 NUMBER 235 91 90 79 129 122 91 %age recorded 60 70 80 90 100 FULL IMEAN 3214 8420 5412 7028 5136 8082 SIGMA(IMEAN) 204 435 249 361 249 524 NUMBER 112 113 102 147 249 257 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1201459 168 27 13 13 5 4 3 1 4 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.4 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.006 0.005 2 0.004 -0.039 0 0.000 0.000 0 0.000 0.000 26 0.005 -0.004 30 -0.001 -0.010 0 0.000 0.000 0 0.000 0.000 27 -0.016 -0.001 23 0.008 0.006 0 0.000 0.000 0 0.000 0.000 4 -0.024 -0.032 3 0.016 -0.008 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 3 1807 Reflections written to MTZ file with batch number 59 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 6 2 0 0 0 0 0 14 Nhkls 0 0 3 3 1 0 0 0 0 0 7 Rfactor 0.000 0.000 0.087 0.052 0.039 0.000 0.000 0.000 0.000 0.000 0.052 SDratio 0.00 0.00 0.62 1.89 2.01 0.00 0.00 0.00 0.00 0.00 1.51 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 4 4 0 2 0 2 Nhkl 0 1 2 2 0 1 0 1 Rfactor 0.000 0.043 0.049 0.041 0.000 0.061 0.000 0.510 SDratio 0.00 0.77 2.19 1.44 0.00 1.03 0.00 0.66 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 60 Phi 59.00 to 60.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 2 -4 -80 -855.1 607.5 890 872 44052 621 1.0 0.0 -8.4 -27.7 900.8 Background plane gradient too steep -1 -4 0 -20 249.4 -1297.7 1069 979 473 84 1.0 0.0 1.5 49.1 593.2 Background plane gradient too steep -1 -5 -3 21 -236.9 -1680.8 1105 932 -101 70 1.1 0.0 0.9 -35.6 428.9 Background plane gradient too steep -1 -5 -4 -11 -409.1 -1716.1 1108 915 4962 150 1.2 0.0 0.2 -39.5 1158.2 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1793 Spots measured on this image 269 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 251 934 206 147 110 81 45 12 6 BGRATIO 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.1 1.1 1.4 1.6 228. 152. 158. 177. 186. 212. 293. 462. 771. 1604. 228. 152. 158. 177. 185. 212. 284. 440. 760. 1630. Maximum Intensity= 162929 Minimum Intensity= -463 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 20 31 29 42 46 39 50 269 18654 15363 14521 4714 2752 1123 454 174 4876 366 293 260 196 197 176 151 131 196 33.8 42.6 47.1 20.6 13.5 6.3 3.0 1.3 16.2 Profile fitted partials: Number 61 119 151 190 223 233 262 285 1524 13864 10508 5985 2880 1603 1109 603 143 2862 277 241 213 193 196 183 157 137 184 27.1 28.1 20.2 12.9 6.7 5.0 3.3 1.0 9.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 20 31 29 42 46 39 50 269 18311 14980 14044 4609 2888 1220 501 221 4819 331 297 312 204 197 171 147 131 200 34.5 40.3 36.3 18.1 13.2 6.9 3.3 1.7 14.7 Summation integration partials Number 61 119 151 190 223 233 262 285 1524 13885 10341 5901 2914 1674 1196 659 173 2885 277 241 213 193 196 183 157 137 184 27.3 27.7 20.1 13.1 7.1 5.4 3.6 1.2 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 398 606 1463 1400 2116 2726 4017 SIGMA(IMEAN) 163 167 174 166 192 195 254 NUMBER 209 103 92 83 131 114 112 %age recorded 60 70 80 90 100 FULL IMEAN 4421 2644 3359 5060 5059 4819 SIGMA(IMEAN) 271 190 205 294 248 239 NUMBER 114 99 98 120 249 269 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1151431 194 22 12 6 3 8 1 1 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.7 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.006 -0.028 3 -0.005 -0.040 0 0.000 0.000 0 0.000 0.000 22 0.003 -0.019 26 -0.011 -0.010 0 0.000 0.000 0 0.000 0.000 26 -0.023 0.016 32 0.004 0.013 0 0.000 0.000 0 0.000 0.000 0 0.000 0.000 2 0.012 -0.028 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 1 1786 Reflections written to MTZ file with batch number 60 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 17 0 0 4 0 0 0 0 21 Nhkls 0 0 8 0 0 2 0 0 0 0 10 Rfactor 0.000 0.000 0.164 0.000 0.000 0.016 0.000 0.000 0.000 0.000 0.041 SDratio 0.00 0.00 0.70 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.85 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 0 5 4 2 6 Nhkl 0 0 2 0 2 2 1 3 Rfactor 0.000 0.000 0.016 0.000 0.178 0.114 0.115 0.217 SDratio 0.00 0.00 1.27 0.00 0.93 0.35 0.59 0.74 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1909 Reflections generated: 273 Fully recorded 1636 Partials 33 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1280 195 55 THERE ARE 2036 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1892 Reflections generated: 267 Fully recorded 1625 Partials 32 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1268 195 51 THERE ARE 2025 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_061.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_061.osc Filename: ../images/original/mpr17_061.osc ************************************************ Processing Image 61 Phi 60.00 to 61.00 ************************************************ 1892 Reflections generated: 267 Fully recorded 1625 Partials 32 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1268 195 51 THERE ARE 2025 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 268 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9862 147.93 1.0333 8 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0048 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9863 147.95 1.0332 8 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0045 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9863 147.95 1.0331 9 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0033 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 9 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0038 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0039 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0039 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0039 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0039 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0039 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9864 147.96 1.0331 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.03 CCOM: 0.0039 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 217 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.001 0.017mm Background residual= 0.4 (peak scaled to 255) *0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 -0-0-0-0-0-0*0*0*0-0-0-0-0-0-0-0-0*0*0 -0-0-0-0-0-0*0*0*1*1*0*0*0-0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*1*0*0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 2*1*1-0-0-0-0-0 -0-0-0*0*0*1 2 4 7 8 7 4 2*1*0-0-0-0-0 -0-0-0*0*1 1 3 9 F I F 9 4 1*0-0-0-0-0 -0-0-0*0*1 2 5 D N T O E 5 2*1*0-0-0-0 -0-0-0-0*1 2 5 F Q Z T F 5 1*1*0-0-0-0 *0-0-0*0*1 1 4 C N T O C 4 1*0-0-0-0-0 -0-0-0*0*0 1 3 7 D F D 6 3 1*0-0-0-0-0 -0-0-0-0*0*1 2 3 5 5 5 2 1*0*0-0-0-0-0 -0-0-0-0-0*0*1 1 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*0*0*1*1*1*1*0*0-0-0-0-0-0-0 -0-0-0-0-0*0-0*0*0*0*0*0-0-0-0-0-0-0-0 -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 3 spots found in bin 7 Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.08 0.9866 147.99 1.0331 10 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.05 CCOM: 0.0074 MAX. No. of Active Reflections= 41 1818 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.553644 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.10 -0.03 0.01 Reciprocal cell dimensions: 0.019168 0.019168 0.011990 90.00 90.00 60.00 Total number of reflections = 897 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00059248 Rms Resid = 0.048 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.007 0.003 0.002 0.019165 0.011991 Shifts 0.000 0.000 0.000001 0.000000 New 0.007 0.003 0.002 0.019166 0.011991 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.526 Shifts 0.000 New 0.526 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.088 -0.034 0.012 Mosaic spread New 0.526 S.D. 0.008 Reciprocal cell parameters 0.019166 0.019166 0.011991 90.000 90.000 60.000 Real cell parameters 92.891 92.891 128.575 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009794 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006531 0.534555 -0.646246 0.544627 0.012871 0.018320 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_062.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_062.osc Filename: ../images/original/mpr17_062.osc ************************************************ Processing Image 62 Phi 61.00 to 62.00 ************************************************ 1904 Reflections generated: 243 Fully recorded 1661 Partials 32 Overlapped reflections 38 Too wide in phi Number of partials extending over 2 to 4 images 1307 192 57 THERE ARE 2033 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 299 Fulls and partials to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9863 147.95 1.0330 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.01 CCOM: -0.0169 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0173 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9864 147.96 1.0328 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0178 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.001 0.012mm Background residual= 1.2 (peak scaled to 255) -0-1-0-1-0-0-0-1-1-1-0-1-0-1-0-1-0-0-0 -1-0-0-1*0-0-1-1-1-1-0-1-0-1-0-0-0-0-0 -0-0-0-1-0-0-1-1-1-1-0-0-0-1-0-0-0-0-0 -0-1-0-0-0-0-0*1-1*1-1-1-0-0-0-1-0-0-0 -0-1-0-1-0-1-1*2*1*2*1*1-1-1-0-1-0-1-0 -0-0-0-1-1*1*1 3 3 5 2 3*1*1-1-0-0-0-0 -0-0-1-1-1*1 2 5 7 B 6 6 2*1-1-1-0-1-0 -1-0-0*1-1 2 4 A F L F B 4 2*1-1-0-0-0 -1-0-1-1*1 2 5 E N V P G 5 2*1-1-0-0-0 -0-1-1-1*1 2 6 F S Z V H 6 2*1-1-1-0-0 -0-0-1-1-1 2 5 C Q T Q D 5 2-1-1-1-0-0 -1-0-1-1-1 2 4 8 G F H 7 3 1-1-0-0-1-0 -1-1-1-1-1*1 2 4 7 6 7 3 2-1-1-1-0-1-1 -0-0-0-1-1*1*2 2 3 3 3 1*1-1-0-0-1-0*1 -0-1-0-0-0-1*1*1*1*1-1-1-1-0-0-0-0-0-0 -1-0-1-1-1-1-1-1-1-1-0-1-1-1-0-0-0-0-1 -0-1-0-0-0-1-0-1-1-1-1-0-0-0-0-0-0-1-0 -1-1-0-0-0-1-1-1-1-1-0-1-0-0-0-0-0-1-0 *0-1-0-1-1-1-0-1-0-1-1-1-0-0-0-1-0-1-1 Refinement using reflections over entire image Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 147.99 1.0329 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0048 MAX. No. of Active Reflections= 38 1834 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.552617 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.03 0.01 Reciprocal cell dimensions: 0.019166 0.019166 0.011991 90.00 90.00 60.00 Total number of reflections = 894 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.15 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00061256 Rms Resid = 0.048 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.005 0.003 -0.001 0.019171 0.011994 Shifts 0.000 0.000 0.000000 0.000000 New -0.005 0.003 -0.001 0.019171 0.011994 S.D. 0.005 0.004 0.000006 0.000002 Mosaic spread Old 0.523 Shifts 0.000 New 0.523 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.088 -0.028 0.011 Mosaic spread New 0.523 S.D. 0.008 Reciprocal cell parameters 0.019171 0.019171 0.011994 90.000 90.000 60.000 Real cell parameters 92.867 92.867 128.544 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009836 -0.000536 0.009797 -0.513055 0.263947 0.816764 0.010248 -0.005605 0.006532 0.534555 -0.646246 0.544627 0.012875 0.018325 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_063.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_063.osc Filename: ../images/original/mpr17_063.osc ************************************************ Processing Image 63 Phi 62.00 to 63.00 ************************************************ 1960 Reflections generated: 272 Fully recorded 1688 Partials 28 Overlapped reflections 40 Too wide in phi Number of partials extending over 2 to 4 images 1340 180 65 THERE ARE 2071 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 313 Fulls and partials to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0331 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0081 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9861 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.056mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9860 147.91 1.0330 15 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0071 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.035 0.013mm Background residual= 0.9 (peak scaled to 255) -0*0-0-0-0-0*0-0-0-0-1-0-0-0-0-0-0-0-0 *0-0-1-0-1-0-0-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-1-0-1-0-1-1-1-1-1-1-1-0-0-0-0-0-0 -0*1*1*1*2*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0*1*3*3*5*3*3*2*2*2*1*1-0-0-0-0-0-0-0 *1*2*5*6*9*8*7 3 3 3 2 1*1-1-0*0-0-0-0 *1*2*7*9*E*C C 7 7 6 7 4 2*1-0-0-0-0-0 *1*2*7*B*F E E D F F F 9 4 1-1-0-0-0-0 *1*2*5*A*C E E H M Q Q G 7 2*1-0-0-0-0 -1*2*3*7*9 B C H Q Z X K 8 2*1-0-0-0-0 -1*1*1*3*4 7 7 E O Y U J 6 2-1-0-0-0-0 -1*1*1*2*2 3 4 9 E M H C 4 1-0-0-0-0-0 -1-1-1*1*1*2 2 4 6 8 6 5 2*1-0-0-0-0-0 -0-1-0-0-0*1*1 2 2 3 2 1*1*1-0-0-0-0-0 -1-0*0-0-0-1-1*1*1*1*1-1-0-0-0-0-0-0-0 -0-0*0-0-0-0-0-1-0*1-1-0-0-0-0-0-0-0-0 *0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0*0*0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 2 spots found in bin 7 Final rms residual: 0.059mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9863 147.94 1.0329 5 -19 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0084 MAX. No. of Active Reflections= 40 1892 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.552276 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.03 0.01 Reciprocal cell dimensions: 0.019171 0.019171 0.011994 90.00 90.00 60.00 Total number of reflections = 924 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00053740 Rms Resid = 0.045 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.008 0.005 0.001 0.019163 0.011992 Shifts 0.000 0.001 0.000000 0.000000 New -0.008 0.005 0.001 0.019163 0.011992 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.512 Shifts 0.000 New 0.512 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.088 -0.019 0.012 Mosaic spread New 0.512 S.D. 0.007 Reciprocal cell parameters 0.019163 0.019163 0.011992 90.000 90.000 60.000 Real cell parameters 92.905 92.905 128.571 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009832 -0.000535 0.009795 -0.513055 0.263947 0.816765 0.010244 -0.005603 0.006531 0.534555 -0.646246 0.544628 0.012869 0.018318 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_064.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_064.osc Filename: ../images/original/mpr17_064.osc ************************************************ Processing Image 64 Phi 63.00 to 64.00 ************************************************ 1905 Reflections generated: 256 Fully recorded 1649 Partials 28 Overlapped reflections 41 Too wide in phi Number of partials extending over 2 to 4 images 1316 172 60 THERE ARE 2036 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 282 Fulls and partials to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.01 1.0327 14 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0004 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.06 0.9868 148.03 1.0327 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0003 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0006 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9869 148.03 1.0327 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.02 CCOM: 0.0008 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.020 0.019mm Background residual= 1.1 (peak scaled to 255) -0-1-0-0-0-1-1-1-0-0-0-0-1-0*0-0-0-0-0 -0-1-0-0-1-0-1-1-1-0-0-0-1-1-0-1-1-1-0 -0-1-0-0-1-0-1-1-1-1-1*1-1-1-1-1-1-0-1 -0-0-1-1-1-1-1*1*1*1*1-1-0-1-0-0-0-0-0 -0-0-0-1-1*1*1*2*2*2*2*1-1-0-1-0-0-1-0 -0-1-1-1-1*1*2 3 5 4 4 2*1*1-1-1-0-0-0 -1-1-1-1*1*2 4 7 B A A 5 3*1*1-1-0-0-0 -1-0-1*1*1 2 6 C K K I 9 4 2-1-1-1-0-0 -1-1-1*1*2 3 8 G S U Q D 5 2-1-1-0-0-0 -0-1-1*1*1 3 8 I V Z S E 5 2-1-1-0-0-0 -0-0-0*1*1 3 7 G P V M C 4 2*1-1-0-0-0 -0-0-0-1*1 2 5 B F I D 8 3 2*1-1-0-0-0 -0-1-1-1*1*2 3 5 7 8 5 4 2*1-1-1-1-0*0 -1-0-0-1-1*1*2 2 3 3 2 1*1-1-0-1-0-0-0 -0-0-0-1-0-1*1*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-1-0-1-1-1-1-1-1-1-1-1-1-0-0-0-0 -0-0-0-0-0-0-0-0-1*1-1-1-0-0-0-1-0-0-0 -0-0-0-0-1-0-0-1-1-1-0-1*0-0-1-0-0-1*0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.05 0.9866 147.99 1.0330 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: -0.0029 MAX. No. of Active Reflections= 42 1836 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.550859 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.09 -0.02 0.01 Reciprocal cell dimensions: 0.019163 0.019163 0.011992 90.00 90.00 60.00 Total number of reflections = 918 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00041884 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 0.007 -0.007 0.019166 0.011993 Shifts 0.000 0.000 -0.000001 0.000000 New -0.003 0.007 -0.007 0.019166 0.011993 S.D. 0.004 0.004 0.000004 0.000001 Mosaic spread Old 0.492 Shifts -0.002 New 0.489 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.082 -0.013 0.005 Mosaic spread New 0.489 S.D. 0.007 Reciprocal cell parameters 0.019166 0.019166 0.011993 90.000 90.000 60.000 Real cell parameters 92.891 92.891 128.561 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009795 -0.513055 0.263947 0.816765 0.010245 -0.005604 0.006532 0.534555 -0.646246 0.544628 0.012871 0.018320 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_065.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_065.osc Filename: ../images/original/mpr17_065.osc ************************************************ Processing Image 65 Phi 64.00 to 65.00 ************************************************ 1862 Reflections generated: 266 Fully recorded 1596 Partials 35 Overlapped reflections 38 Too wide in phi Number of partials extending over 2 to 4 images 1266 169 60 THERE ARE 1993 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 285 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9867 148.01 1.0328 14 -13 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0037 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9869 148.03 1.0326 14 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0078 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.08 0.9869 148.03 1.0326 14 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0083 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 15 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.09 0.9870 148.04 1.0325 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0088 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 0.003mm Background residual= 1.0 (peak scaled to 255) -0-0-0-1-1-1-0-1-1-1-0-0-0-0-0-0-0-0-0 *0-0-0-1-0-0-1*1-1-1-1-1-0-0-0-1-0-0-0 -0-0-0-0-0-1-1-1-1-0-1-1-0-0-0-0*0-0-0 -1-0-1-1-1-0-1*1*1-1*1-1-1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*2*1*2*1*1-1-0-0*0-0-0 -1-0-0-1*1*1*2 2 5 3 4 2*2*1-0-0-0-0-0 -0-1-1-1*1*1 3 5 A 8 A 5 3*1*1-1-0-0-0 -0-0-1-1*1 2 5 9 I I J A 5 2*1-1-0-0-0 -0-1-1-1*1 3 6 E Q S S F 7 2*1-1-0-0-0 -0-0-0-1*1 2 7 H T Z V H 7 2*1-1-0-0-0 -0-0-0-1*1 2 6 G Q W Q G 5 2-1-0-0-0-0 -1-0-0-1*1 2 5 B G M F B 3 1-1-0-0-0-0 -1-0-0*1*1*2 3 6 7 B 6 5 2*1-1-1-0-1-0 -0-1-0-0-1*1*2 3 3 4 2 2*1*1-1-0-0-0-0 -0-1-1-1-0-1*1*1*1*2*1*1-1-1-0-0-1-0-0 -0-0-0-0-1-0-1*1*1*1-1-1-0-0-0-0-0-0-1 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-1 -0-0-0*0-0-0-0-1-0-1-0*1-1-0-1-0-0-0-1 -0-0-0-0-0-0-0-0-1-0-0-1-1-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.07 0.9866 148.00 1.0329 15 -12 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.01 CCOM: 0.0049 MAX. No. of Active Reflections= 38 1789 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.547142 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.01 0.00 Reciprocal cell dimensions: 0.019166 0.019166 0.011993 90.00 90.00 60.00 Total number of reflections = 906 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 39 Sum of (RO-RC)/D*)**2 = 0.00045071 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 0.001 -0.009 0.019161 0.011991 Shifts 0.000 0.000 0.000000 0.000000 New 0.005 0.001 -0.009 0.019160 0.011991 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.505 Shifts -0.001 New 0.504 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.079 -0.016 -0.004 Mosaic spread New 0.504 S.D. 0.007 Reciprocal cell parameters 0.019160 0.019160 0.011991 90.000 90.000 60.000 Real cell parameters 92.917 92.917 128.582 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009830 -0.000535 0.009794 -0.513055 0.263947 0.816765 0.010242 -0.005602 0.006530 0.534555 -0.646246 0.544628 0.012868 0.018315 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.55 image FILENAME: ../images/original/mpr17_066.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_066.osc Filename: ../images/original/mpr17_066.osc ************************************************ Processing Image 66 Phi 65.00 to 66.00 ************************************************ 1857 Reflections generated: 258 Fully recorded 1599 Partials 35 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1241 189 64 THERE ARE 1975 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 251 Fulls and partials to be measured 1 reflections rejected because more than a fraction 0.50 of the background pixels were rejected 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9870 148.05 1.0327 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0042 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0048 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0328 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0047 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.016 -0.003mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1-1-0-0-1-0-0-1-0-0-0 -0-0-0-0-0-0-1*1*1*1-1-0-0-0-0-0-0-0-0 -0-0-1-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1-0-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 9 6 4 2*1-0*1-0-0-0 -0-0-0-1*1 2 4 A F I D 8 3 2*1-0-0-0-0 -0-0-0-1*1 2 6 F P T N C 4 2*1-0-0-0-0 -0-0-1-0*1 2 7 H V Z T F 5 2*1-0-0-0-0 -0-0-0-0*1 2 6 F T V Q C 4 1-1-0-0-0-0 -0-0-0-0*1 2 5 A J J G 7 2 1-0-1-0-0-0 -0-0-0-1*1*1 2 5 8 8 7 3 1-0-1-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 2 1*1-0-0-0-0-0-0 -0-0-0-0-1*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-1-0-0*1-0*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.064mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.08 0.9869 148.03 1.0329 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.02 CCOM: -0.0021 MAX. No. of Active Reflections= 38 1780 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.545337 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.02 0.00 Reciprocal cell dimensions: 0.019160 0.019160 0.011991 90.00 90.00 60.00 Total number of reflections = 869 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 25 Sum of (RO-RC)/D*)**2 = 0.00045912 Rms Resid = 0.042 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.002 0.009 0.019166 0.011992 Shifts 0.000 0.000 0.000000 0.000000 New -0.002 0.002 0.009 0.019166 0.011992 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.506 Shifts 0.000 New 0.506 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.078 -0.014 0.005 Mosaic spread New 0.506 S.D. 0.007 Reciprocal cell parameters 0.019166 0.019166 0.011992 90.000 90.000 60.000 Real cell parameters 92.889 92.889 128.571 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009795 -0.513055 0.263947 0.816764 0.010245 -0.005604 0.006531 0.534555 -0.646246 0.544628 0.012872 0.018321 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_067.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_067.osc Filename: ../images/original/mpr17_067.osc ************************************************ Processing Image 67 Phi 66.00 to 67.00 ************************************************ 1880 Reflections generated: 257 Fully recorded 1623 Partials 29 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1283 183 56 THERE ARE 2004 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 277 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9865 147.98 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0053 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0064 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9865 147.98 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0065 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.012 0.019mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0-0*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0-0*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-0*0*1 2 4 9 8 9 5 3*1*1-0-0-0-0 -0-0-0-0*1 1 4 8 H I K A 5 2*1-0-0-0-0 -0-0-0-0*1 2 5 C O T T G 6 2*1*0-0-0-0 -0-0-0-0*1 2 5 D R Z V I 7 2*1-0-0-0-0 -0-0-0-0*1 2 4 B M U O F 5 2*1-0-0-0-0 -0-0-0-0*1 1 3 7 C H D 9 3 1*1-0-0-0-0 -0-0-0-0*1*1 2 3 5 7 5 3 1*1-0-0-0-0-0 -0-0-0-0-0*1*1 1 2 2 2 1*1*0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*0-0-0-0-0-0-0*0*0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 4 spots found in bin 7 Final rms residual: 0.081mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.08 0.9867 148.01 1.0327 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0039 MAX. No. of Active Reflections= 37 1809 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.543984 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.01 0.00 Reciprocal cell dimensions: 0.019166 0.019166 0.011992 90.00 90.00 60.00 Total number of reflections = 873 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 32 Sum of (RO-RC)/D*)**2 = 0.00050869 Rms Resid = 0.045 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.003 0.002 0.019168 0.011991 Shifts 0.000 0.000 0.000000 0.000000 New -0.004 0.003 0.001 0.019168 0.011992 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.513 Shifts 0.000 New 0.513 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.077 -0.009 0.006 Mosaic spread New 0.513 S.D. 0.008 Reciprocal cell parameters 0.019168 0.019168 0.011992 90.000 90.000 60.000 Real cell parameters 92.878 92.878 128.574 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009794 -0.513055 0.263947 0.816764 0.010246 -0.005605 0.006531 0.534555 -0.646246 0.544628 0.012873 0.018323 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_068.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_068.osc Filename: ../images/original/mpr17_068.osc ************************************************ Processing Image 68 Phi 67.00 to 68.00 ************************************************ 1955 Reflections generated: 267 Fully recorded 1688 Partials 24 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1355 173 55 THERE ARE 2082 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 336 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9867 148.00 1.0329 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0014 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.99 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0024 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.98 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: 0.0022 11 Fulls to be measured 11 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.012 0.006mm Background residual= 2.9 (peak scaled to 255) -1-1-0-1-0-1-1-1-1-1-1-1-1-0-1-1-1-1-1 -1-1-1-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 -1-1-2-1-0-0-1-1-2-1-1-1-1-1-1-0-0-1-1 -0-0-2-1-1-0-1-1-1-1-1-1-1-1-0-0-0-1-1 -1-1-2-1-1-1-1*2*2*2*2-1-2-1-1-1-0-0-1 -0-1-1-1-2-1-2 3 5 4 5 3*2-1-1-1-1-0-1 -1-1-1-0-1-2 3 5 B 9 B 6 4*2-1-1-1-1-1 -1-1-2-1-2 3 5 9 J J L B 8 3-1-1-1-1-1 -1-2-1-2-1 2 7 D P S U H 9 3*2-1-1-0-1 -1-1-1-1*2 3 9 G T Z X K 9 4-2-1-1-1-1 -1-1-1-1*2 3 7 E O W P J 7 4-1-1-0-1-1 -1-1-1-2-2 2 5 B G M F C 5 3-1-1-1-1-1 -1-1-1-2-2*2 3 6 8 B 7 6 3*2-1-1-1-1-0 -1-1-1-1-1-2*2 3 4 5 3 3-2-1-1-0-1-1-1 -1-1-1-1-1-1-2*2-2*3*2-1-1-1-1-1-1-1-1 -1-1-2-1-2-1-2-2-2-2-1-0-1-1-1-1-1-1-1 -1-1-0-1-1-1-2-1-2-1-0-0-1-1-1-1-1-1-0 -1-1-1-1-1-1-2-1-1-1-1-0-1-1-0-0-1-0-0 -1-0-1-1-1-1-1-0-1-1-0-0-0-1-0-0-1-1-0 Refinement using reflections over entire image Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9864 147.96 1.0331 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0013 MAX. No. of Active Reflections= 36 1885 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.543457 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.01 0.01 Reciprocal cell dimensions: 0.019168 0.019168 0.011992 90.00 90.00 60.00 Total number of reflections = 916 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00058094 Rms Resid = 0.047 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.001 -0.001 0.001 0.019171 0.011992 Shifts 0.000 0.000 -0.000001 0.000000 New 0.001 -0.001 0.000 0.019169 0.011991 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.499 Shifts -0.001 New 0.498 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.077 -0.010 0.006 Mosaic spread New 0.498 S.D. 0.008 Reciprocal cell parameters 0.019169 0.019169 0.011991 90.000 90.000 60.000 Real cell parameters 92.874 92.874 128.577 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009794 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006531 0.534555 -0.646246 0.544628 0.012874 0.018324 0.002284 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_069.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_069.osc Filename: ../images/original/mpr17_069.osc ************************************************ Processing Image 69 Phi 68.00 to 69.00 ************************************************ 1882 Reflections generated: 245 Fully recorded 1637 Partials 26 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1324 152 56 THERE ARE 2003 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 262 Fulls and partials to be measured Final rms residual: 0.045mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9863 147.95 1.0332 15 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0001 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9862 147.93 1.0332 18 -5 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: -0.0067 9 Fulls to be measured 9 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.008 -0.015mm Background residual= 2.0 (peak scaled to 255) -1-1-1-0-1-1-1-2-1-1-1-1-1-1-1-1-1-1-1 -1-1-1-1-1-1-2-1-1-1-1-1-1-1-1-0-1-1-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-0*0-1 -1-1*0-1-1-1-1*2-1-2-1-1-1-1-1-1-1-1-0 -1-1-1-1-1-2-1*2*2*2*2*2-1-1-1-1-1-1-0 -1-1-1-1-1-2*2 3 4 5 4 3*2-2-1-1-1-1-1 -1-1-1*2-1*2 3 6 9 A 9 7 5*3-1-1-1-1-1 -1-1-1*2-1 3 6 A H K I D 7 3*2-1-1-1-1 -1-1-1-1*2 3 7 E P U R J 9 5*2-2-1-1-1 -1-1-1-2*2 4 9 I T Z Y M A 5*2-1-1-1-0 -1-1-1-1*2 4 9 I R X V J A 4*2-2-1-1-1 -1-1-1-1*2 3 7 E K N K D 7 3*2-1-1-1-1 -1-1-1-1*2*3 5 9 C E A 7 4*2-1-1-1-0-1 -1-1-1-1-2*2*4 5 6 6 5 4*2-1-1-1-1-1-1 -1-1-1-1-2-1*3*3*3*3*2*2-1-1-1-1-1-1-1 -1-1-1-1-1-1-2-2*2*2-1-1-1-1-1-1-1-1-1 -1-1-1-1-1-2-1-1-1-1-1-1-1-1*0-1-1-1-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 -1-1-1-1-1-1-1-0-0-1-1-1-1-1-1-1-1-1-1 Refinement using reflections over entire image Final rms residual: 0.062mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.04 0.9864 147.97 1.0331 15 -7 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: 0.00 CCOM: -0.0034 MAX. No. of Active Reflections= 37 1812 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.541422 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.01 0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011991 90.00 90.00 60.00 Total number of reflections = 979 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 39 Sum of (RO-RC)/D*)**2 = 0.00059617 Rms Resid = 0.046 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 0.003 0.000 0.019162 0.011988 Shifts 0.000 0.000 -0.000001 0.000000 New -0.003 0.003 0.000 0.019161 0.011988 S.D. 0.004 0.004 0.000005 0.000002 Mosaic spread Old 0.498 Shifts -0.002 New 0.497 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.075 -0.006 0.006 Mosaic spread New 0.497 S.D. 0.007 Reciprocal cell parameters 0.019161 0.019161 0.011988 90.000 90.000 60.000 Real cell parameters 92.913 92.913 128.613 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009791 -0.513055 0.263947 0.816764 0.010243 -0.005602 0.006529 0.534555 -0.646246 0.544628 0.012868 0.018316 0.002283 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_070.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_070.osc Filename: ../images/original/mpr17_070.osc ************************************************ Processing Image 70 Phi 69.00 to 70.00 ************************************************ 1839 Reflections generated: 271 Fully recorded 1568 Partials 41 Overlapped reflections 43 Too wide in phi Number of partials extending over 2 to 4 images 1232 163 55 THERE ARE 1963 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 251 Fulls and partials to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9865 147.98 1.0334 15 -4 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: 0.0030 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9865 147.98 1.0334 13 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0058 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 13 -1 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0062 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9865 147.97 1.0335 12 0 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0065 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.005 0.020mm Background residual= 1.6 (peak scaled to 255) -1-0-0-1-1-1-0-1-1-1-0-1-1-0*0-1-0-0-0 -0-1-1-0-1-1-1-1-1-1-0-1-1-0-0-1-0-0-1 -1-1-1-0-0-1-1-1*1-1-1-1-1-0-0-0-1-0-0 -1-1-1-1-1-1-1-1*1*1-1-1-1-1-0-0-1-0-1 -1-1-1-1-1-1-1*2*2*2*1-1*1-1-1-0-1-1-1 -1-1-1-1-1-1*1 3 4 4 4 3*2-1-1-1-1-1-1 -0-1-1-1-1*2 2 6 8 A 9 5 3*2-1-0-0-0-1 -1-1-0-1-1 2 4 A G K H A 5 2-1-1-1-1-0 -1-1-1-1*2 2 6 F P U P F 5 2-1-1-1-1-0 -1-1-1-1*1 2 7 G T Z T G 6 2-1-1-1-1-0 -1-1-1-1-1 2 5 E P T N D 4 2-1-1-1-0-0 -1-1-1-1-1 2 4 9 F G D 7 3 1-1-0-1-1-0 -1-0-1-1-1-1 2 4 7 7 5 3 2-1-1-1-1-0-1 -1-0-1-1-1-1-1 2 2 2 2 1-1-1-1-1-1-0-1 -0-1-0-0-1-1-1-1-1-1-1-1-0-1-1-1-1-1-1 -1-0-0-0-1-1-1-1-1-1-0-1-0-0-1-0-1-1-1 -0-0-1-0-0-1-0-1-0-1-0-0-1-0-0-1-0-0-1 -0-0-0-1-0-1-1-0-1-1-0-0-0-1-0-0-0-1-0 -1-0-1-0-1-1-0-0-0-0-0-0-0-1-1-0-0-1-0 Refinement using reflections over entire image Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 0.9869 148.04 1.0332 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0071 MAX. No. of Active Reflections= 36 1755 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.539415 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.08 -0.01 0.01 Reciprocal cell dimensions: 0.019161 0.019161 0.011988 90.00 90.00 60.00 Total number of reflections = 986 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00063477 Rms Resid = 0.047 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.007 0.008 -0.010 0.019156 0.011985 Shifts 0.000 0.000 -0.000001 0.000000 New 0.007 0.008 -0.009 0.019154 0.011985 S.D. 0.005 0.004 0.000005 0.000002 Mosaic spread Old 0.494 Shifts -0.002 New 0.492 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.065 -0.010 -0.003 Mosaic spread New 0.492 S.D. 0.008 Reciprocal cell parameters 0.019154 0.019154 0.011985 90.000 90.000 60.000 Real cell parameters 92.946 92.946 128.645 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009789 -0.513055 0.263947 0.816764 0.010239 -0.005601 0.006527 0.534555 -0.646246 0.544628 0.012864 0.018309 0.002283 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_071.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_071.osc Filename: ../images/original/mpr17_071.osc ************************************************ Processing Image 71 Phi 70.00 to 71.00 ************************************************ 1887 Reflections generated: 289 Fully recorded 1598 Partials 47 Overlapped reflections 39 Too wide in phi Number of partials extending over 2 to 4 images 1264 171 50 THERE ARE 2013 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 316 Fulls and partials to be measured Final rms residual: 0.052mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9870 148.05 1.0331 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: -0.0048 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.064mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0057 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0061 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.063mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.07 0.9873 148.09 1.0328 16 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: -0.0060 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 0.009mm Background residual= 1.4 (peak scaled to 255) -1-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-1 -1-0-0-0-1-1-1-1-1-0-0-0*0-0-1-1-1-1-1 -1-1-1-0-1-0-1-1-1-1-1-1-0-0-1-1-0-1-1 -1-1-1-1-0-1-1-1-1*1-1-1-1-1-1-1-0-1-1 -1-1-1-1-1-1-1*2*2*2*2*1-1-1-1-0-1-1-1 -1-1-1-1-1-1*2 3 4 4 3 3*1-1-1-1-1-1-1 -1-1-0-1-1*2 3 6 8 B 7 5 2*1-1-1-1-0-1 -1-1-1-0-1 2 5 A G L G A 4 2-1-1-1-0-1 -1-1-1-1*1 2 7 F O U P G 6 2-1-1-1-0-1 -1-0-1-1*1 2 7 G T Z U I 6 2*1-1-1-1-1 -1-1-1-1*1 2 6 E Q V R F 6 2*1-1-1-0-0 -1-1-1-1*1 1 4 8 H I I 9 4 1*1-1-1-0-1 -1-0-1*1-1*2 2 4 8 8 8 4 2*1-1-1-1-1-1 -1-1-1-1-1-1*1 2 3 3 3 2-1-1-1-0-1-1-1 -0-1-0-1-1-1*1*1*2*2*1-1-1-1-0-0-1-0-0 -0-0-0-1-1-1-1-1-1*1-1-1-1-1-1-0-1-0-1 -0-1-1-0-0-1-1-1-0-1-1-1-0-1-1-0-1-1-0 -0-0-0-0-0-1-1-0-1-1-0-1-0-1-1-0-0-0-0 -0-0-0-0-0-1-0-1-0-0-0-0-1-0-1-0-1-1-0 Refinement using reflections over entire image Final rms residual: 0.069mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9872 148.07 1.0330 12 -16 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.02 CCOM: -0.0100 MAX. No. of Active Reflections= 37 1801 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.537122 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 -0.01 0.00 Reciprocal cell dimensions: 0.019154 0.019154 0.011985 90.00 90.00 60.00 Total number of reflections = 894 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 33 Sum of (RO-RC)/D*)**2 = 0.00055663 Rms Resid = 0.046 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.010 -0.006 0.006 0.019155 0.011984 Shifts 0.000 0.000 0.000001 0.000000 New -0.010 -0.006 0.006 0.019156 0.011984 S.D. 0.005 0.005 0.000005 0.000002 Mosaic spread Old 0.496 Shifts -0.001 New 0.495 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.074 -0.002 0.003 Mosaic spread New 0.495 S.D. 0.008 Reciprocal cell parameters 0.019156 0.019156 0.011984 90.000 90.000 60.000 Real cell parameters 92.939 92.939 128.651 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009828 -0.000535 0.009788 -0.513055 0.263947 0.816764 0.010240 -0.005601 0.006527 0.534555 -0.646246 0.544628 0.012865 0.018311 0.002283 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.54 image FILENAME: ../images/original/mpr17_072.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_072.osc Filename: ../images/original/mpr17_072.osc ************************************************ Processing Image 72 Phi 71.00 to 72.00 ************************************************ 1919 Reflections generated: 303 Fully recorded 1616 Partials 31 Overlapped reflections 43 Too wide in phi Number of partials extending over 2 to 4 images 1290 174 50 THERE ARE 2038 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 278 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9871 148.06 1.0331 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.02 CCOM: -0.0020 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.04 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0019 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0027 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9869 148.03 1.0332 12 -4 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0028 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.010 0.000mm Background residual= 0.8 (peak scaled to 255) -0-0-1-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0 -0-0-0-0-0-1-1-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1-0*1-1-0-0-0-0-0-0-0-0 -0-0-0-1-0-0-1*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*2*1*1*1-0-1-0-0-0-0 -0-0-0-1-1*1*1 2 4 3 3 2*1*1-0-0-0-0-0 -0-1-0-1*1*1 3 5 8 9 8 5 2*1-1-0-0-0-0 -0-0-0-0*1 2 4 A G I G A 4 2*1-0-0-0-0 -0-0-0-0*1 2 6 F O T O E 5 2*1-1-1-0-0 -0-0-0-1*1 3 7 H T Z S G 6 2*1-0-0-1-0 -0-1-0*1*1 3 6 G Q V P E 5 2*1-0-0-0-0 -0-0-0*1*1 2 5 B H K G 8 3 1*1-0-0-0-0 -0-0-0-1*1*2 3 6 9 9 7 4 2*1*1-0-0*0-0 -0-0-0-0-1*1*2 2 3 3 3 2*1-1-1-0-0-0-0 -0-1-0-1-0*1*1*1*1*2*1*1-1-1-0-1-0-0-0 -0-0-0-1-0-0*1*1*1*1-1-1-0-0-0-1-0-0-0 -0-0-0-0-0-0-1-0-0-1*1-1-0-1-0-0-0-0-0 *0-0-0-1-0-1-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9873 148.10 1.0329 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.02 CCOM: 0.0020 MAX. No. of Active Reflections= 37 1845 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.535395 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 0.00 0.00 Reciprocal cell dimensions: 0.019156 0.019156 0.011984 90.00 90.00 60.00 Total number of reflections = 885 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00055928 Rms Resid = 0.046 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.005 -0.004 0.019155 0.011983 Shifts 0.000 0.000 0.000000 0.000000 New 0.002 0.005 -0.005 0.019155 0.011983 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.496 Shifts -0.001 New 0.495 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.068 -0.003 -0.002 Mosaic spread New 0.495 S.D. 0.008 Reciprocal cell parameters 0.019155 0.019155 0.011983 90.000 90.000 60.000 Real cell parameters 92.944 92.944 128.664 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009787 -0.513055 0.263947 0.816764 0.010239 -0.005601 0.006526 0.534555 -0.646246 0.544628 0.012864 0.018310 0.002282 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.53 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1849 Reflections generated: 278 Fully recorded 1571 Partials 29 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1236 183 53 THERE ARE 1982 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 61 Phi 60.00 to 61.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 2.9 -0.005 -0.013 687 1.99 2.32 1514.0 10.5 0 2 805 0.976 2 6 63 63 136 21 19 1.9 0.010 -0.006 1175 0.46 -0.10 1559.9 9.5 0 2 790 0.980 3 6 63 136 193 21 21 3.5 0.003 -0.012 606 1.45 -1.51 1490.8 19.5 0 4 983 0.973 4 63 136 6 63 19 21 1.3 -0.007 0.004 2290 -0.30 0.67 1535.4 8.2 0 72165 0.988 5 63 136 63 136 19 19 0.7 0.003 -0.008 2060 -0.61 0.09 1422.5 6.1 0 62 417 1.000 6 63 136 136 193 19 21 1.5 0.001 -0.010 2459 0.13 -0.58 1583.2 7.5 0 12065 0.995 7 136 193 6 63 21 21 3.0 -0.012 0.004 547 -1.61 1.45 1331.7 9.9 0 0 959 0.970 8 136 193 63 136 21 19 2.3 -0.012 -0.009 1136 -0.62 0.41 1512.6 9.5 64 0 730 0.984 9 136 193 136 193 21 21 3.1 -0.009 -0.018 719 -2.22 -2.08 1498.1 11.1 0 1 848 0.974 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 687 RMSBG 2.9 Profile factor 0.48 -0-0-0-0-]-0-0-0-0-0-1-0-0-0-]-0-0-0-0-0-] -]-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0-0-]-] -0-]-0-0-0-0-1-1-1-0-1-0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-]-0-] -]-0-0-0-1-0-1 1 2 2 1 1 1 0-1-0-0-0-0-0-] -0-0-0-0-1-1 1 2 2 3 3 3 3 2 1-1-0-0-0-0-] -0-0-0-0-0 1 1 3 4 5 7 7 6 4 2 1-1-0-0-0-] -]-0-0-0-0 1 2 4 6 A D C B 7 4 2-1-0-0-0-0 -]-0-0-1-0 2 3 6 B I M L H B 5 2-1-0-0-0-0 -]-0-0-0-1 2 5 9 G P U T M D 6 3-1-0-0-0-0 -0-0-0-0-2 3 6 C K U Z W N D 6 2-0-0-0-0-0 -0-0-0-0-1 3 6 C K T X T J A 4 2-0-0-0-0-0 -0-0-1-0-1 2 6 B H O P K C 6 3 1-1-1-0-0-0 -0-0-0-0-1 2 5 9 D G F B 7 4 2 1-1-0-0-0-0 -0-0-]-0-1 2 3 5 8 9 8 5 3 2 1 1-1-0-0-0-0 -]-0-]-0-1-1 2 3 4 5 4 3 2 1 1-1-1-0-0-0-0 -0-]-]-0-0-0-1 2 2 2 2 2 1 1-1-0-0-0-]-0-] -]-0-0-0-0-0-1-1-1-1-1-1-0-1-1-1-0-0-]-0-0 -]-]-0-0-0-0-0-0-0-0-1-0-1-1-0-0-0-0-0-0-0 -]-]-]-0-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-]-] -]-]-]-]-]-]-0-0-0-0-0-1-0-0-0-0-0-0-0-0-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1175 RMSBG 1.9 Profile factor 0.49 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0 1 2 3 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 1 3 5 8 B B 9 6 3 1-0-0-0-0-0 -]-0-0-0-0 1 2 5 A G K K G A 5 2-0-0-0-0-0 -0-0-0-0-1 1 3 8 F O U T M D 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 I S Z X O D 6 2-1-0-0-0-0 -]-0-0-0-1 2 5 A H Q V S K A 4 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 E J L I C 6 2 1-0-0-0-0-0 -0-0-0-0-1 2 3 6 A C C 9 6 3 1 0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 6 6 4 2 1 1-0-0-0-0-0-0 -0-0-0-0-0-1-1 2 3 3 3 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 606 RMSBG 3.5 Profile factor 0.49 -0-0-]-]-0-0-]-0-0-]-]-0-]-]-0-0-0-0-0-0-0 -0-0-]-0-0-0-]-0-]-0-0-0-0-0-]-0-0-1-0-0-0 -1-0-0-]-0-]-0-]-0-0-]-0-0-0-0-1-0-0-0-0-0 -1-0-]-]-0-0-0-0-0-0-0-1-0-1-1-1-1-0-0-]-0 -1-0-]-]-]-0-0-0-0-1-1-1-0-1-1-1-0-1-1-0-0 -0-]-]-]-0-0 1 1 2 3 3 3 2 2 1-1-0-1-0-0-] -0-0-0-0-0 0 1 2 4 6 7 7 6 4 2 2-0-0-0-0-0 -0-0-0-0 1 1 2 4 8 C E D A 7 3 1 1-0-0-0-0 -]-0-0-1 0 2 3 7 D K N M G A 5 2 1-1-0-0-] -]-0-1-1 2 3 5 9 H Q W U M E 7 3 1-1-0-0-] -0-0-1-2 2 4 6 B I S Z Y P F 7 4 1-0-0-0-0 -0-1-2-3 3 4 7 C H Q V U M E 6 3 2-1-0-0-0 -]-1-1-3 3 4 7 A E J M K G 9 5 2 1-1-0-0-] -0-1-1-2 3 4 6 8 B D D C 9 5 3 1 1-0-]-0-] -]-0-0-1-1 3 4 6 7 8 7 6 4 3 2 1-1-0-]-0-0 -]-0-0-1-0-2 2 3 4 4 3 3 1 1 1-1-0-0-]-0-0 -]-]-0-0-0-1-1-3-2-2-1-1-1-0-0-1-0-0-]-0-] -]-0-]-0-0-0-0-1-0-0-0-0-0-0-0-0-]-0-]-]-0 -]-0-]-]-]-0-0-0-0-1-0-0-0-0-0-]-0-0-0-0-0 -0-0-0-]-]-0-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-]-]-]-0-0-]-0-0-]-0-0-0-0-]-0-0-0-] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2290 RMSBG 1.3 Profile factor 0.46 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 5 6 5 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 B C A 7 3 1-1-0-0-0-0 -0-0-0-0 1 2 6 C I L I B 5 2 1-0-0-0-0 -0-0-0-0 1 3 7 G Q U Q G 6 2 1-0-0-0-0 -0-0-0-0 1 3 8 I U Z U I 7 2 1-0-0-0-0 -0-0-0-0 1 2 7 G S X S G 6 2 1-0-0-0-0 -0-0-0-0 1 2 5 B K N K B 4 1 1-0-0-0-0 -0-0-0-0-1 1 3 6 B D A 6 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 3 5 5 4 2 1-1-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 2060 RMSBG 0.7 Profile factor 0.50 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 6 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 3 8 E G E 9 4 1-0-0-0-0-0 -0-0-0-0-0 2 5 D N R O F 6 2-0-0-0-0-0 -0-0-0-0-1 2 6 G S Z V I 7 2-0-0-0-0-0 -0-0-0-0-0 2 6 E Q W R G 6 1-0-0-0-0-0 -0-0-0-0-0 1 4 A H K G 9 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 5 7 8 7 4 1-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2459 RMSBG 1.5 Profile factor 0.47 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0 1 1 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-0 1 2 3 4 5 5 3 2 1-0-0-0-0-0 -0-0-0-0 1 2 3 6 A B A 7 4 2 1-0-0-0-0 -0-0-0-0 1 2 5 B H K J D 7 3 1-0-0-0-0 -0-0-0-1 1 3 8 F P U R I 9 4 1-0-0-0-0 -0-0-0-1 2 4 9 I T Z W K A 4 2-1-0-0-0 -0-0-0-1 2 4 9 H R W S I 9 4 1-1-0-0-0 -0-0-0-1 2 4 7 D J M J D 7 3 1-0-0-0-0 -0-0-0-0 1 3 5 8 B C A 7 4 2 1-0-0-0-0 -0-0-0-0-1 2 3 4 5 5 5 3 2 1-1-0-0-0-0 -0-0-0-0-0-1 2 2 2 2 2 1 1-0-0-0-0-0-0 -0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 547 RMSBG 3.0 Profile factor 0.42 -]-0-0-]-0-]-0-]-0-1-0-0-1-0-0-0-0-0-]-0-0 -]-0-0-]-0-0-0-0-0-0-0-0-0-1-0-1-0-0-]-]-] -]-0-0-0-0-0-]-0-0-0-0-0-0-1-0-1-0-0-0-]-] -]-]-0-0-0-1-0-1-1-1-0-1-1-1-1-1-0-0-0-]-0 -]-]-]-]-0-1-0 1 2 2 2 1 1 1-1-1-0-0-]-0-0 -0-]-]-0-0-1 2 2 3 3 3 3 2 2 1-1-1-0-0-0-0 -0-0-0-1-1 1 2 4 6 7 6 5 4 2 1 1-0-1-0-0-0 -0-0-0-0 1 2 4 7 A C C A 7 4 2 1 1-0-0-0-0 -0-0-0-0 0 2 5 B G K L I C 6 3 2 1-1-0-0-0 -0-0-]-1 1 3 6 D M T U Q H 9 3 2 1-1-0-0-0 -0-1-0-1 1 2 6 D O X Z U K A 4 2 1-0-0-0-0 -0-0-0-1 1 2 4 A K U X T K A 4 2 1-0-0-0-0 -0-0-0-1 1 1 3 7 E K N L G 9 4 2 0-0-0-0-0 -0-]-0-1 1 1 2 4 7 B D D A 6 3 2 0-1-0-0-0 -]-1-0-0-0 1 2 2 3 5 6 6 5 4 2 1-0-0-0-0-] -]-0-0-1-1-1 1 1 2 2 2 3 2 2 1-1-1-0-0-0-] -0-0-0-0-0-1-1 0 2 1 1 1 1 0-1-0-0-0-0-]-0 -0-0-1-0-0-1-0-1-1-1-1-1-0-0-0-0-0-0-0-0-0 -]-0-0-0-]-0-0-1-0-1-0-0-0-0-0-0-0-0-]-0-0 -]-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-]-0-0-0-0 -0-0-]-]-0-0-0-0-0-0-0-1-1-0-0-0-0-0-]-0-0 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1136 RMSBG 2.3 Profile factor 0.47 *]*0*0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-] *]*]*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-]-0 -0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-] -]-0-0-0-0-0-1 1 1 2 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 3 2 2 1-1-0-0-0-0-0 -0-0-0-0-0 1 2 5 7 9 9 8 5 3 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 8 D H I F A 6 3 1-1-0-0-0-0 -0-0-0-0-1 3 6 B J Q S O G 9 4 2-1-1-0-0-0 -0-0-0-0-1 3 6 D N W Z U K B 5 2-1-1-0-0-0 -0-0-0-0-1 2 5 B L U X S J A 5 2-1-1-0-0-0 -0-0-0-0-1 2 4 8 E K M J D 7 3 2-1-0-0-0-0 -0-0-0-0-1 1 2 4 7 9 B A 7 4 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-] -]-0-0-0-0-0-1 1 2 1 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-]-] -]-]-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0-0 -]-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*]*0 -]-]-]-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*0*0*0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 719 RMSBG 3.1 Profile factor 0.46 -]-0-]-0-0-0-0-1-0-0-0-0-0-0-0-0-]-]-]-0-0 -]-0-0-0-0-0-]-0-0-0-0-0-0-0-0-0-0-0-]-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-0 -]-0-0-0-0-0-0-1-1-1-1-0-0-1-0-0-0-0-]-]-] -]-]-0-0-0-1-1 1 1 1 1 1 1 1-0-0-0-0-]-0-0 -]-]-0-0-0-1 1 2 2 2 2 3 2 2 1-1-0-0-0-0-0 -]-0-0-0-0 1 2 3 4 5 5 5 4 3 2 1-1-0-0-0-0 -]-1-0-0 0 2 3 5 8 A B A 8 5 3 2 1-1-0-0-0 -0-0-0-1 1 3 5 9 E I K I E 9 5 3 1-0-0-0-0 -]-0-0-1 1 3 7 D K R U R J C 6 3 1-1-0-0-0 -]-0-0-1 2 4 8 F N W Z V L D 7 3 1-1-0-0-0 -]-0-0-1 2 4 8 F N V X S J C 6 3 1-1-0-0-0 -]-1-0-1 2 3 6 B I M N J E 9 5 3 1-0-0-0-0 -]-0-0-2 2 2 4 7 A C D B 8 6 3 2 1-1-]-0-] -]-0-1-2-1 3 3 4 4 6 6 6 5 4 2 1-1-1-0-0-] -]-0-0-1-1-2 1 2 2 3 3 4 3 3 1-1-0-0-0-]-0 -]-0-0-0-0-1-0 1 1 2 2 2 2 1-1-0-0-0-]-0-] -]-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-1-1-1-1-1-0-1-0-0-0-0-0-0-] -]-]-]-]-0-0-]-0-0-0-1-0-0-1-0-0-0-0-]-0-] -]-]-]-]-]-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-] List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 3 23 331.0 1123.6 841 987 7978 165 1.1 0.0 -24.8 14.1 786.3 Background plane gradient too steep -1 -5 -3 25 -236.9 -1680.8 1105 932 -190 72 1.0 0.0 1.5 -35.2 432.6 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.7 have been rejected as outliers in the determination of the detector error 1818 Spots measured on this image 267 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 258 963 200 127 104 74 44 29 18 BGRATIO 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.1 1.4 1.6 181. 162. 165. 182. 195. 219. 298. 479. 846. 2507. 181. 162. 166. 183. 194. 216. 286. 457. 834. 2561. Maximum Intensity= 766976 Minimum Intensity= -414 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 21 22 33 28 38 43 42 40 267 78493 21384 16921 5746 2637 1107 483 295 11303 1190 363 302 199 207 184 155 139 286 46.5 50.4 40.6 25.7 11.5 5.8 3.0 2.1 18.9 Profile fitted partials: Number 58 139 146 183 233 226 285 281 1551 40214 8848 7064 3747 2194 826 522 126 3973 611 225 236 211 211 188 167 145 206 38.8 23.5 18.6 13.7 8.3 4.1 2.8 0.9 9.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 21 22 33 28 38 43 42 40 267 77982 20770 16393 5694 2699 1204 564 354 11188 1099 381 360 220 212 185 155 141 291 50.5 43.5 31.6 21.3 10.3 6.3 3.4 2.5 17.1 Summation integration partials Number 58 139 146 183 233 226 285 281 1551 40053 8712 6915 3719 2257 914 584 162 3977 611 225 236 211 211 188 167 145 206 38.5 23.2 18.4 13.7 8.6 4.6 3.1 1.1 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 417 390 1064 2206 3802 2623 7730 SIGMA(IMEAN) 171 164 174 202 398 218 450 NUMBER 237 96 99 59 142 129 95 %age recorded 60 70 80 90 100 FULL IMEAN 4023 6034 6097 9665 4902 11188 SIGMA(IMEAN) 286 282 310 510 247 723 NUMBER 113 107 102 134 238 267 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1311447 156 31 19 7 7 11 5 2 1 0 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.3 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.056 0.019 4 -0.002 -0.038 0 0.000 0.000 0 0.000 0.000 33 0.008 -0.011 27 0.003 -0.002 0 0.000 0.000 0 0.000 0.000 26 -0.002 0.012 25 -0.015 0.006 0 0.000 0.000 0 0.000 0.000 3 -0.010 0.046 4 -0.017 0.023 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1807 Reflections written to MTZ file with batch number 61 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 13 0 0 2 2 2 0 0 21 Nhkls 0 1 6 0 0 1 1 1 0 0 10 Rfactor 0.000****** 0.182 0.000 0.000 0.010 0.061 0.018 0.000 0.000 0.036 SDratio 0.00 0.37 0.70 0.00 0.00 0.71 4.14 2.00 0.00 0.00 1.57 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 4 0 7 0 4 4 Nhkl 1 0 2 0 3 0 2 2 Rfactor 0.010 0.000 0.033 0.000 0.126 0.000 0.356 0.285 SDratio 0.71 0.00 3.25 0.00 0.43 0.00 0.66 0.90 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 62 Phi 61.00 to 62.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 3 51 331.0 1123.5 841 987 220863 2958 1.1 0.0 -24.1 14.1 794.2 Background plane gradient too steep -1 -5 -3 25 -236.9 -1680.6 1105 932 -84 69 1.1 0.0 0.9 -35.5 417.6 Background plane gradient too steep -1 -6 -4 7 -372.5 -1997.2 1135 919 919 111 1.1 0.0 2.2 -44.6 982.0 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.2 have been rejected as outliers in the determination of the detector error 1834 Spots measured on this image 243 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 250 911 211 186 119 80 49 19 9 BGRATIO 0.0 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 0.9 1.1 1.4 0.0 0. 159. 162. 181. 189. 214. 286. 470. 786. 2557. 0. 159. 162. 181. 188. 211. 275. 460. 798. 2557. Maximum Intensity= 393876 Minimum Intensity= -468 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 19 25 39 37 38 40 34 243 20190 15443 10316 5216 2378 872 714 188 4662 365 308 221 193 200 179 155 132 197 45.4 37.0 42.5 24.4 11.4 4.9 4.2 1.4 16.6 Profile fitted partials: Number 64 161 177 170 217 237 277 288 1591 35092 9112 6920 2857 1820 1186 510 114 3943 551 220 224 197 205 191 163 144 201 32.3 28.5 22.4 11.6 7.6 5.5 2.8 0.8 10.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 19 25 39 37 38 40 34 243 19888 15032 9866 5165 2527 971 773 245 4618 341 300 258 214 200 178 156 135 203 44.4 34.3 33.2 20.4 11.8 5.4 4.5 1.8 15.0 Summation integration partials Number 64 161 177 170 217 237 277 288 1591 35013 8890 6703 2856 1922 1334 572 150 3946 551 220 224 197 205 191 163 144 201 32.3 27.8 21.7 11.7 8.1 6.1 3.2 1.0 10.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 299 484 948 1818 5482 1813 2338 SIGMA(IMEAN) 164 166 172 185 505 185 189 NUMBER 210 113 91 78 128 113 107 %age recorded 60 70 80 90 100 FULL IMEAN 8589 5128 4552 8561 5652 4618 SIGMA(IMEAN) 493 248 229 505 266 233 NUMBER 107 123 106 137 278 243 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1381454 181 21 16 9 5 4 3 1 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.7 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 0 0.000 0.000 4 0.020 -0.010 0 0.000 0.000 0 0.000 0.000 29 0.014 -0.002 22 0.006 -0.007 0 0.000 0.000 0 0.000 0.000 34 -0.008 0.001 27 -0.015 0.019 0 0.000 0.000 0 0.000 0.000 1 0.045 -0.025 3 0.020 0.020 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1828 Reflections written to MTZ file with batch number 62 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 4 2 2 0 0 0 0 12 Nhkls 0 0 2 2 1 1 0 0 0 0 6 Rfactor 0.000 0.000 0.131 0.016 0.008 0.005 0.000 0.000 0.000 0.000 0.013 SDratio 0.00 0.00 0.45 0.65 0.43 0.25 0.00 0.00 0.00 0.00 0.50 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 4 0 4 0 0 2 Nhkl 1 0 2 0 2 0 0 1 Rfactor 0.005 0.000 0.014 0.000 0.027 0.000 0.000 0.084 SDratio 0.25 0.00 0.72 0.00 0.43 0.00 0.00 0.18 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 63 Phi 62.00 to 63.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -5 -3 25 -237.1 -1681.0 1105 932 -196 70 1.0 0.0 1.6 -35.7 428.9 Background plane gradient too steep -1 -6 -4 32 -372.8 -1997.7 1135 919 16360 272 1.1 0.0 1.2 -41.2 993.0 Background plane gradient too steep 0 -13 31 0 6714.0 -2795.2 1210 1608 4304 651 1.2 4.2 -7.0 -3.8 1661.4 Poor profile fit Calculated detector error factor is 0.10 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1892 Spots measured on this image 272 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 259 981 203 160 133 89 37 16 13 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.1 1.3 1.5 1.5 2.1 211. 161. 163. 178. 189. 212. 285. 442. 786. 1681. 211. 161. 164. 179. 190. 213. 286. 453. 802. 1770. Maximum Intensity= 241920 Minimum Intensity= -506 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 19 26 38 48 38 40 46 272 49854 17418 9616 3733 4295 1230 435 231 6806 775 365 241 192 240 197 155 137 240 46.9 43.4 35.4 17.4 11.4 6.0 2.7 1.7 15.3 Profile fitted partials: Number 65 164 188 190 203 251 255 304 1620 18563 7823 5662 3230 1639 1294 416 152 3072 332 206 211 204 203 193 163 145 191 31.8 26.4 18.8 11.9 6.8 5.6 2.4 1.0 9.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 19 26 38 48 38 40 46 272 49530 16926 9303 3714 4454 1455 492 254 6790 723 311 243 201 236 181 156 139 232 48.5 44.9 32.4 15.8 12.1 7.6 3.0 1.8 15.4 Summation integration partials Number 65 164 188 190 203 251 255 304 1620 18410 7673 5522 3197 1742 1392 482 190 3077 332 206 211 204 203 193 163 145 191 31.5 26.0 18.4 11.9 7.3 6.1 2.8 1.3 10.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 324 577 757 2811 1701 3144 3574 SIGMA(IMEAN) 166 168 167 235 187 222 225 NUMBER 231 112 99 73 134 119 114 %age recorded 60 70 80 90 100 FULL IMEAN 5163 4169 5217 4732 4817 6790 SIGMA(IMEAN) 347 241 250 231 249 358 NUMBER 131 116 99 109 283 272 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1531460 201 30 15 9 7 8 7 0 1 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.4 for PARTIALS 6.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.027 0.009 3 0.011 0.001 0 0.000 0.000 0 0.000 0.000 33 -0.007 0.000 33 -0.026 0.008 0 0.000 0.000 0 0.000 0.000 32 -0.003 -0.001 21 -0.040 0.024 0 0.000 0.000 0 0.000 0.000 3 0.019 -0.002 2 -0.016 0.031 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1884 Reflections written to MTZ file with batch number 63 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 6 0 2 0 0 0 0 0 10 Nhkls 0 1 3 0 1 0 0 0 0 0 5 Rfactor 0.000 6.714 0.063 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.030 SDratio 0.00 0.59 0.65 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.57 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 2 0 2 4 0 Nhkl 0 1 0 1 0 1 2 0 Rfactor 0.000 0.003 0.000 0.066 0.000 0.062 0.191 0.000 SDratio 0.00 0.19 0.00 0.95 0.00 0.56 0.45 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 64 Phi 63.00 to 64.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 2 9 152.3 1088.6 845 970 42 76 1.0 0.0 -19.7 3.4 526.8 Background plane gradient too steep -1 -3 1 38 372.8 -985.7 1040 991 25469 379 1.0 0.0 19.7 28.8 742.5 Background plane gradient too steep -1 -5 -3 -8 -237.4 -1680.3 1105 932 -129 70 1.0 0.0 1.1 -34.9 423.6 Background plane gradient too steep -1 -6 -4 33 -373.1 -1996.8 1135 919 49096 687 1.2 0.0 -0.5 -44.5 1017.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1836 Spots measured on this image 256 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 268 945 210 156 113 79 37 22 6 BGRATIO 0.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.1 1.7 1.3 2.4 0. 161. 165. 183. 193. 216. 289. 449. 754. 1761. 0. 161. 165. 184. 192. 211. 281. 477. 746. 1930. Maximum Intensity= 222133 Minimum Intensity= -492 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 7 19 23 39 30 47 43 48 256 30030 13666 13271 5043 2209 1664 615 181 4497 648 329 252 202 202 207 159 138 210 48.8 33.2 45.5 22.5 10.6 7.3 3.5 1.2 14.7 Profile fitted partials: Number 72 138 166 201 225 227 258 293 1580 18582 10019 4321 2823 1832 1212 485 129 3073 331 235 199 200 206 193 167 145 193 33.2 27.3 15.8 11.1 7.6 5.4 2.6 0.9 9.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 7 19 23 39 30 47 43 48 256 29465 13275 12804 4952 2265 2308 644 217 4534 459 285 300 217 204 196 159 138 206 52.7 34.7 35.6 19.4 10.3 8.7 3.4 1.5 13.8 Summation integration partials Number 72 138 166 201 225 227 258 293 1580 18466 9859 4204 2785 1925 1308 535 158 3077 331 235 199 200 206 193 167 145 193 33.0 27.0 15.5 11.1 8.0 5.9 2.9 1.1 9.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 307 396 1302 810 1786 4099 2962 SIGMA(IMEAN) 169 167 182 171 189 290 225 NUMBER 213 100 98 65 141 138 109 %age recorded 60 70 80 90 100 FULL IMEAN 4305 4417 5056 3541 5713 4534 SIGMA(IMEAN) 251 226 231 220 305 244 NUMBER 122 100 87 136 271 256 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1281467 164 33 18 7 11 7 1 0 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 6.9 for PARTIALS 6.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 -0.159 -0.121 3 -0.009 -0.049 0 0.000 0.000 0 0.000 0.000 22 0.008 -0.018 34 -0.006 -0.021 0 0.000 0.000 0 0.000 0.000 20 -0.009 -0.014 25 -0.011 0.011 0 0.000 0.000 0 0.000 0.000 4 0.012 -0.030 2 0.067 0.189 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 1 1830 Reflections written to MTZ file with batch number 64 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 10 0 2 0 0 0 0 0 14 Nhkls 0 1 5 0 1 0 0 0 0 0 7 Rfactor 0.000-1.500 0.161 0.000 0.004 0.000 0.000 0.000 0.000 0.000 0.071 SDratio 0.00 0.46 0.99 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.86 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 2 8 2 Nhkl 0 0 0 1 0 1 4 1 Rfactor 0.000 0.000 0.000 0.004 0.000 0.004 0.295 1.061 SDratio 0.00 0.00 0.00 0.19 0.00 0.06 0.73 1.73 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 65 Phi 64.00 to 65.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 2 25 152.3 1088.8 845 970 1773 92 1.1 0.0 -20.1 4.7 545.9 Background plane gradient too steep -1 -3 1 -64 372.8 -985.9 1040 991 159118 2142 1.1 0.0 16.7 29.2 753.8 Background plane gradient too steep -1 -6 -4 -32 -373.3 -1997.0 1135 919 4615 142 1.1 0.0 -0.3 -42.1 1023.6 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.4 have been rejected as outliers in the determination of the detector error 1789 Spots measured on this image 266 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 257 914 196 134 124 97 27 25 13 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.1 1.2 1.5 1.6 0.9 207. 160. 169. 185. 195. 222. 292. 458. 842. 1956. 207. 160. 169. 185. 193. 221. 287. 463. 880. 1914. Maximum Intensity= 239393 Minimum Intensity= -548 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 18 27 31 37 45 45 46 266 39939 14732 12287 5922 2856 1229 451 168 6197 652 334 253 208 215 189 161 139 227 50.2 33.7 37.1 25.2 12.3 6.4 2.7 1.2 15.7 Profile fitted partials: Number 69 122 151 183 240 214 270 274 1523 27132 11990 5773 3329 2191 1072 457 158 3767 443 262 221 204 213 193 168 148 205 35.3 29.2 17.1 13.1 8.5 4.9 2.5 1.0 9.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 18 27 31 37 45 45 46 266 39575 14278 11878 5792 2913 1324 494 193 6122 589 292 294 229 214 189 161 140 227 56.0 35.7 30.0 21.2 12.0 6.8 2.9 1.4 15.1 Summation integration partials Number 69 122 151 183 240 214 270 274 1523 26985 11758 5622 3274 2299 1173 523 204 3772 443 262 221 204 213 193 168 148 205 35.0 28.6 16.7 13.0 9.0 5.4 2.9 1.3 10.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 386 288 1320 863 3850 2058 3009 SIGMA(IMEAN) 170 166 199 181 311 187 213 NUMBER 209 119 95 71 110 109 103 %age recorded 60 70 80 90 100 FULL IMEAN 5855 4787 9498 4997 6341 6122 SIGMA(IMEAN) 369 240 453 264 309 318 NUMBER 108 99 120 127 253 266 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1211421 175 24 15 9 7 10 5 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 5.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 -0.019 -0.019 3 -0.005 -0.005 0 0.000 0.000 0 0.000 0.000 28 0.018 -0.017 32 -0.002 -0.023 0 0.000 0.000 0 0.000 0.000 27 0.002 -0.001 28 0.001 0.015 0 0.000 0.000 0 0.000 0.000 2 0.016 -0.055 2 -0.018 0.032 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1778 Reflections written to MTZ file with batch number 65 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 2 4 0 0 0 0 0 20 Nhkls 0 0 7 1 2 0 0 0 0 0 10 Rfactor 0.000 0.000 0.189 0.046 0.018 0.000 0.000 0.000 0.000 0.000 0.060 SDratio 0.00 0.00 1.02 1.75 1.02 0.00 0.00 0.00 0.00 0.00 1.11 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 6 0 0 6 4 Nhkl 0 0 2 3 0 0 3 2 Rfactor 0.000 0.000 0.030 0.025 0.000 0.000 0.670 0.412 SDratio 0.00 0.00 1.59 0.83 0.00 0.00 1.03 1.03 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 66 Phi 65.00 to 66.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 2 25 152.2 1088.5 845 970 19980 310 1.0 0.0 -21.2 5.1 550.0 Background plane gradient too steep 0 1 3 0 481.2 377.6 912 1002 1677 243 1.7 2.7 -22.1 23.2 724.6 Background plane gradient too steep -1 -2 3 0 678.8 -641.2 1007 1021 117837 2991 1.1 2.6 21.4 19.2 657.8 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 10.0 have been rejected as outliers in the determination of the detector error 1780 Spots measured on this image 258 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 250 919 182 167 120 69 40 19 14 BGRATIO 0.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 1.1 1.3 1.4 1.7 0. 162. 166. 179. 193. 223. 302. 462. 839. 1948. 0. 162. 167. 180. 192. 221. 296. 460. 834. 2070. Maximum Intensity= 423261 Minimum Intensity= -439 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 23 22 26 40 40 42 50 258 55327 23059 11194 6803 2309 1261 638 189 7606 911 440 242 203 206 184 162 138 247 55.5 41.4 37.5 29.6 10.8 6.7 3.7 1.3 16.7 Profile fitted partials: Number 72 108 159 173 223 237 257 293 1522 27655 10828 5059 3403 1747 1151 556 122 3545 450 246 205 202 206 195 165 147 200 35.8 29.0 17.8 13.6 7.3 5.0 3.0 0.8 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 23 22 26 40 40 42 50 258 55035 22558 10800 6714 2377 1370 758 214 7554 784 404 280 237 203 183 162 139 243 61.2 42.0 30.0 23.1 10.8 7.2 4.3 1.5 16.0 Summation integration partials Number 72 108 159 173 223 237 257 293 1522 27552 10678 4955 3395 1908 1261 622 152 3575 450 246 205 202 206 195 165 147 200 35.7 28.7 17.6 13.7 7.9 5.5 3.4 1.0 9.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 335 416 1203 941 1467 2631 3649 SIGMA(IMEAN) 169 167 178 176 183 199 260 NUMBER 216 99 98 67 148 107 78 %age recorded 60 70 80 90 100 FULL IMEAN 5013 5155 6280 4720 7798 7554 SIGMA(IMEAN) 262 245 322 260 481 347 NUMBER 126 97 98 133 255 258 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1341376 179 30 16 10 8 12 10 2 2 0 0 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.1 for PARTIALS 5.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 -0.028 -0.058 3 0.022 -0.053 0 0.000 0.000 0 0.000 0.000 26 0.006 -0.024 28 0.011 -0.007 0 0.000 0.000 0 0.000 0.000 26 -0.002 0.004 28 -0.002 0.004 0 0.000 0.000 0 0.000 0.000 1 -0.007 0.028 2 0.005 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1771 Reflections written to MTZ file with batch number 66 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 2 0 0 0 0 8 Nhkls 0 0 3 0 0 1 0 0 0 0 4 Rfactor 0.000 0.000 0.198 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.025 SDratio 0.00 0.00 0.88 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.76 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 4 0 2 Nhkl 0 0 0 1 0 2 0 1 Rfactor 0.000 0.000 0.000 0.001 0.000 0.170 0.000 0.432 SDratio 0.00 0.00 0.00 0.07 0.00 1.00 0.00 0.58 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 67 Phi 66.00 to 67.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 2 25 152.2 1088.8 845 970 67848 948 1.1 0.0 -23.9 4.8 558.7 Background plane gradient too steep 6 -14 -29 0 -5386.8 -4036.4 1326 432 3654 682 1.1 3.6 5.3 -2.4 1504.3 Poor profile fit Calculated detector error factor is 0.08 but input value of 0.07 will be used 1809 Spots measured on this image 257 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 244 939 214 148 110 78 50 14 11 BGRATIO 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 1.0 1.1 1.2 1.3 1.1 196. 160. 167. 180. 195. 218. 290. 463. 775. 2183. 196. 160. 167. 181. 194. 216. 283. 454. 747. 2158. Maximum Intensity= 481322 Minimum Intensity= -446 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 9 24 24 30 36 44 39 51 257 38609 14998 10277 4881 2377 1188 552 173 4937 561 273 218 208 215 183 162 143 204 43.4 48.5 35.8 19.6 11.0 6.2 3.1 1.1 15.0 Profile fitted partials: Number 69 111 193 207 192 242 261 277 1552 33884 7270 5737 3182 1796 1333 498 155 3706 527 207 209 204 204 196 167 147 202 40.2 22.9 20.5 12.0 7.5 5.4 2.7 1.0 10.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 9 24 24 30 36 44 39 51 257 38379 14573 9928 4833 2619 1290 584 203 4913 589 284 271 218 206 184 163 144 211 40.5 42.6 26.3 17.4 11.5 6.6 3.3 1.3 13.4 Summation integration partials Number 69 111 193 207 192 242 261 277 1552 33735 7125 5562 3166 1899 1441 561 197 3712 527 207 209 204 204 196 167 147 202 40.0 22.6 20.0 12.0 8.0 5.9 3.1 1.3 10.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 373 386 1420 1345 1529 2207 2963 SIGMA(IMEAN) 170 170 197 183 179 188 209 NUMBER 218 96 89 74 139 126 113 %age recorded 60 70 80 90 100 FULL IMEAN 5606 5695 5970 5573 8324 4913 SIGMA(IMEAN) 321 250 285 298 521 277 NUMBER 110 114 110 128 235 257 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1361387 201 38 15 8 4 11 5 1 1 0 1 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 5.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.017 -0.005 2 -0.001 0.003 0 0.000 0.000 0 0.000 0.000 22 0.012 0.001 24 -0.018 -0.011 0 0.000 0.000 0 0.000 0.000 24 -0.011 -0.002 28 0.010 -0.008 0 0.000 0.000 0 0.000 0.000 1 0.000 0.006 3 0.045 0.006 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1801 Reflections written to MTZ file with batch number 67 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 4 2 0 0 0 0 0 0 8 Nhkls 0 1 2 1 0 0 0 0 0 0 4 Rfactor 0.000-4.171 0.105 0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.130 SDratio 0.00 1.10 0.66 3.11 0.00 0.00 0.00 0.00 0.00 0.00 1.71 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 0 0 2 2 2 Nhkl 0 1 0 0 0 1 1 1 Rfactor 0.000 0.082 0.000 0.000 0.000 0.101 -4.171 0.134 SDratio 0.00 3.11 0.00 0.00 0.00 0.91 1.10 0.19 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 68 Phi 67.00 to 68.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 3 2 -21 152.3 1088.9 845 969 14627 253 1.1 0.0 -20.8 3.1 542.9 Background plane gradient too steep 1 0 -5 0 -945.4 22.2 945 863 10743 706 1.0 5.0 1.5 -30.1 895.8 Poor profile fit, gradient too steep -1 -2 2 42 503.4 -675.5 1011 1003 58 71 1.1 0.0 15.9 11.1 448.0 Background plane gradient too steep -1 -7 -4 22 -348.0 -2280.6 1162 921 1267 110 1.0 0.0 -0.7 -45.5 934.6 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1885 Spots measured on this image 267 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 230 964 214 182 147 87 36 15 9 BGRATIO 1.3 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 1.0 0.9 1.2 1.3 1.4 0.0 232. 165. 166. 184. 189. 220. 297. 473. 764. 1911. 232. 165. 167. 184. 190. 216. 291. 472. 759. 1911. Maximum Intensity= 204521 Minimum Intensity= -1071 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 25 25 35 41 38 44 46 267 40664 12598 8265 5078 2464 1236 426 181 5255 629 269 195 199 211 190 163 141 211 58.3 36.5 37.1 22.9 11.0 6.5 2.6 1.3 16.0 Profile fitted partials: Number 72 136 201 220 224 228 259 278 1618 21781 7176 4810 3593 2314 1168 629 185 3276 373 203 203 207 215 194 169 148 197 33.6 25.5 16.7 14.1 8.0 5.2 3.2 1.2 10.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 25 25 35 41 38 44 46 267 40335 12263 7917 4989 2463 1426 492 232 5209 596 252 238 218 211 180 163 141 212 58.1 36.1 27.5 19.3 10.6 7.5 3.0 1.6 14.8 Summation integration partials Number 72 136 201 220 224 228 259 278 1618 21711 7001 4688 3558 2403 1302 706 210 3286 373 203 203 207 215 194 169 148 197 33.6 25.0 16.4 14.1 8.4 5.8 3.7 1.4 10.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 927 773 927 1342 2798 1673 3310 SIGMA(IMEAN) 202 177 177 175 235 186 208 NUMBER 196 112 113 78 119 126 109 %age recorded 60 70 80 90 100 FULL IMEAN 3161 6409 4177 5250 5922 5209 SIGMA(IMEAN) 206 364 227 313 288 276 NUMBER 124 114 128 127 272 267 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1371464 190 38 19 12 5 7 7 2 0 2 1 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.1 for PARTIALS 6.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.089 -0.088 3 0.012 -0.021 0 0.000 0.000 0 0.000 0.000 30 0.012 -0.006 36 0.004 -0.005 0 0.000 0.000 0 0.000 0.000 25 -0.004 0.005 23 -0.012 0.000 0 0.000 0.000 0 0.000 0.000 3 -0.060 0.031 2 -0.028 0.014 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 1 1875 Reflections written to MTZ file with batch number 68 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 4 0 0 0 0 0 0 8 Nhkls 0 0 2 2 0 0 0 0 0 0 4 Rfactor 0.000 0.000 0.090 0.081 0.000 0.000 0.000 0.000 0.000 0.000 0.084 SDratio 0.00 0.00 0.67 1.77 0.00 0.00 0.00 0.00 0.00 0.00 1.34 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 2 2 2 0 0 Nhkl 0 0 1 1 1 1 0 0 Rfactor 0.000 0.000 0.039 0.120 0.211 0.072 0.000 0.000 SDratio 0.00 0.00 1.32 2.12 0.45 0.83 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 69 Phi 68.00 to 69.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -1 4 0 810.9 -331.8 978 1034 441542 5874 1.5 0.0 -1.3 42.4 787.6 Background plane gradient too steep -1 -2 2 -60 503.4 -675.6 1010 1004 5209 137 1.1 0.0 15.3 10.5 451.1 Background plane gradient too steep -1 -7 -4 27 -347.9 -2280.8 1161 921 17726 285 1.0 0.0 2.0 -44.3 945.3 Background plane gradient too steep -2 -11 -1 20 406.3 -3540.4 1280 994 801 107 1.1 0.0 -2.0 39.4 896.0 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.0 have been rejected as outliers in the determination of the detector error 1812 Spots measured on this image 245 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 250 927 181 171 123 97 34 19 10 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 0.0 0.9 0.8 0.8 0.9 1.1 1.0 0.8 1.2 2.1 0. 163. 169. 185. 195. 218. 297. 487. 796. 2547. 0. 163. 169. 185. 195. 220. 287. 456. 771. 2662. Maximum Intensity= 441542 Minimum Intensity= -503 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 15 28 27 40 41 40 44 245 83216 9686 13825 5818 2732 1537 294 125 6984 1274 203 250 210 214 204 158 142 237 59.2 44.9 44.9 22.7 12.1 7.2 1.8 0.9 16.4 Profile fitted partials: Number 65 150 143 191 231 244 258 285 1567 29132 7760 5636 3610 2182 1511 466 172 3571 471 211 212 207 215 202 169 149 202 34.5 25.2 19.6 13.9 8.3 5.4 2.6 1.1 10.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 15 28 27 40 41 40 44 245 83016 9348 13323 5790 2857 1781 323 145 6965 1154 223 311 231 210 194 157 142 240 62.4 37.7 32.2 18.8 12.3 8.3 2.0 1.0 14.5 Summation integration partials Number 65 150 143 191 231 244 258 285 1567 29128 7621 5459 3599 2331 1641 527 206 3598 471 211 212 207 215 202 169 149 202 34.8 24.9 19.0 14.0 8.9 5.9 2.9 1.3 10.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 390 478 2015 1120 2509 3255 2376 SIGMA(IMEAN) 173 169 199 182 204 226 193 NUMBER 212 97 83 75 140 134 96 %age recorded 60 70 80 90 100 FULL IMEAN 3156 3392 6202 9758 5875 6965 SIGMA(IMEAN) 205 210 345 546 306 457 NUMBER 115 100 101 124 290 245 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1501350 212 29 24 12 7 19 3 1 1 2 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 5.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.016 0.024 4 -0.041 -0.009 0 0.000 0.000 0 0.000 0.000 30 0.014 0.008 26 0.017 -0.027 0 0.000 0.000 0 0.000 0.000 26 -0.007 0.016 21 0.000 0.003 0 0.000 0.000 0 0.000 0.000 2 -0.021 0.029 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 3 1801 Reflections written to MTZ file with batch number 69 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 6 3 19 2752.0 35.8 6.9 3 -9 -19 2514. 45. 1195 634 68.380 0.719 0.02 0.26 Fully recorded -3 -6 19 3161. 59. 1101 1334 68.430 0.609 0.13 0.27 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 0 2 2 0 0 0 0 8 Nhkls 0 0 2 0 1 1 0 0 0 0 4 Rfactor 0.000 0.000 0.067 0.000 0.114 0.009 0.000 0.000 0.000 0.000 0.035 SDratio 0.00 0.00 0.66 0.00 6.38 0.84 0.00 0.00 0.00 0.00 3.25 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 4 0 0 0 2 Nhkl 0 1 0 2 0 0 0 1 Rfactor 0.000 0.114 0.000 0.013 0.000 0.000 0.000 0.302 SDratio 0.00 6.38 0.00 0.86 0.00 0.00 0.00 0.29 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 70 Phi 69.00 to 70.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 0 18 194.4 -1019.8 1043 974 -61 56 1.0 0.0 2.3 19.8 267.8 Background plane gradient too steep -1 -7 -4 28 -348.1 -2279.8 1161 921 13476 232 1.0 0.0 -1.0 -43.6 936.3 Background plane gradient too steep -2 -11 -1 21 406.3 -3538.8 1280 994 4677 138 1.2 0.0 -2.9 39.4 910.4 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.9 have been rejected as outliers in the determination of the detector error 1755 Spots measured on this image 271 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 276 889 185 141 114 78 38 20 14 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.3 1.2 1.3 1.4 0. 162. 168. 183. 194. 220. 296. 474. 841. 2014. 0. 162. 168. 183. 192. 216. 299. 458. 824. 2019. Maximum Intensity= 464885 Minimum Intensity= -438 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 26 31 30 36 37 45 52 271 35028 22000 14547 4246 2824 1098 668 182 6725 532 390 274 191 232 179 165 141 227 53.4 43.7 42.9 21.0 10.0 6.0 3.7 1.3 17.2 Profile fitted partials: Number 59 129 135 184 194 247 258 278 1484 35887 10293 4379 3185 2079 1160 609 131 3710 554 243 202 203 210 195 170 148 204 39.6 27.0 14.9 12.5 7.9 5.1 3.1 0.8 9.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 26 31 30 36 37 45 52 271 34744 21505 14117 4206 3299 1182 708 222 6698 529 383 321 206 217 179 166 141 232 52.2 41.4 34.2 18.3 10.8 6.3 3.9 1.6 15.8 Summation integration partials Number 59 129 135 184 194 247 258 278 1484 35759 10098 4269 3182 2149 1290 668 161 3724 554 243 202 203 210 195 170 148 204 39.4 26.5 14.7 12.6 8.2 5.8 3.4 1.0 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 364 301 3201 2073 1987 2564 2081 SIGMA(IMEAN) 169 169 279 214 195 200 185 NUMBER 206 120 93 67 132 120 89 %age recorded 60 70 80 90 100 FULL IMEAN 3823 6526 6485 8301 6646 6698 SIGMA(IMEAN) 244 290 292 618 369 318 NUMBER 108 99 100 115 235 271 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1241360 175 37 18 9 12 11 5 1 2 0 0 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.024 -0.016 2 0.012 -0.032 0 0.000 0.000 0 0.000 0.000 32 0.024 -0.015 26 0.005 -0.015 0 0.000 0.000 0 0.000 0.000 32 -0.003 0.008 26 -0.004 0.003 0 0.000 0.000 0 0.000 0.000 3 0.011 0.012 0 0.000 0.000 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1746 Reflections written to MTZ file with batch number 70 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 4 0 0 0 0 0 10 Nhkls 0 0 2 1 2 0 0 0 0 0 5 Rfactor 0.000 0.000 0.070 0.093 0.040 0.000 0.000 0.000 0.000 0.000 0.052 SDratio 0.00 0.00 0.91 2.22 2.28 0.00 0.00 0.00 0.00 0.00 1.84 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 4 2 0 0 2 0 Nhkl 1 0 2 1 0 0 1 0 Rfactor 0.008 0.000 0.040 0.093 0.000 0.000 0.169 0.000 SDratio 0.26 0.00 2.28 2.22 0.00 0.00 1.26 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 71 Phi 70.00 to 71.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 14 8 -17 52 -4864.6 4737.5 502 483 -7493 575 1.8 0.0 304.5 -251.9 4295.4 I too -ve and gradient too steep 3 8 29 -21 4805.7 4086.1 563 1422 237413 4366 1.4 0.0 121.4 -28.5 3315.1 Background plane gradient too steep -1 -3 0 35 194.5 -1019.4 1043 974 18856 309 1.2 0.0 2.2 20.7 276.7 Background plane gradient too steep -1 -7 -4 -28 -347.9 -2279.0 1162 921 1052 110 1.1 0.0 0.9 -41.7 949.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1801 Spots measured on this image 289 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 254 904 203 183 115 73 39 16 12 BGRATIO 1.4 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.0 1.2 1.2 1.5 400. 162. 169. 184. 196. 218. 303. 462. 869. 2206. 400. 163. 170. 184. 197. 215. 289. 442. 844. 2216. Maximum Intensity= 308668 Minimum Intensity= -7493 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 27 27 45 42 36 43 56 289 10132 20752 11526 4968 2289 765 408 196 4771 212 346 244 201 211 183 158 146 201 37.4 46.8 38.3 22.5 10.4 4.1 2.6 1.3 15.8 Profile fitted partials: Number 68 108 162 201 223 226 250 274 1512 29599 9930 5013 3763 2759 1204 493 158 3775 478 237 206 211 231 196 170 150 207 32.8 26.7 18.0 14.0 7.3 5.3 2.7 1.0 9.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 27 27 45 42 36 43 56 289 9913 20220 11079 4865 2422 905 434 247 4705 218 368 281 216 205 181 157 146 208 33.4 40.2 30.1 19.4 10.7 4.9 2.7 1.6 14.0 Summation integration partials Number 68 108 162 201 223 226 250 274 1512 29572 9778 4868 3747 2914 1281 548 181 3793 478 237 206 211 231 196 170 150 207 33.0 26.2 17.5 14.1 7.9 5.7 3.0 1.2 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 436 401 4261 2563 1709 2208 3184 SIGMA(IMEAN) 174 168 506 219 185 198 222 NUMBER 224 90 87 65 122 110 99 %age recorded 60 70 80 90 100 FULL IMEAN 4104 4550 4449 12085 5452 4705 SIGMA(IMEAN) 274 297 256 605 289 253 NUMBER 98 112 124 114 267 289 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1441339 207 35 20 14 13 12 9 2 2 2 0 0 0 2 RFACTOR between profile fitted and summation integration intensities For FULLS 4.9 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.041 -0.026 1 -0.001 -0.020 0 0.000 0.000 0 0.000 0.000 21 -0.006 -0.014 35 -0.017 -0.007 0 0.000 0.000 0 0.000 0.000 37 -0.006 -0.007 31 -0.003 0.014 0 0.000 0.000 0 0.000 0.000 1 0.049 0.018 1 -0.013 0.026 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 0 1791 Reflections written to MTZ file with batch number 71 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 12 0 0 0 0 0 0 0 12 Nhkls 0 0 6 0 0 0 0 0 0 0 6 Rfactor 0.000 0.000 0.168 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.168 SDratio 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 0 2 4 0 2 Nhkl 0 1 1 0 1 2 0 1 Rfactor 0.000 0.081 12.333 0.000 0.118 0.151 0.000 0.336 SDratio 0.00 0.61 0.36 0.00 0.37 0.66 0.00 0.54 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 72 Phi 71.00 to 72.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -3 0 35 194.3 -1019.5 1043 973 57339 797 1.2 0.0 4.2 21.7 275.1 Background plane gradient too steep -2 -11 -1 20 406.2 -3537.8 1280 994 4191 134 1.1 0.0 -2.1 39.2 915.9 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1845 Spots measured on this image 303 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 252 938 220 166 118 76 38 30 6 BGRATIO 1.3 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.1 1.2 1.4 1.3 218. 164. 170. 183. 198. 223. 300. 491. 793. 1568. 218. 164. 170. 183. 196. 218. 292. 472. 795. 1558. Maximum Intensity= 214772 Minimum Intensity= -954 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 15 41 33 48 53 44 52 303 24912 19526 11565 4643 2415 1386 512 215 5171 407 354 242 197 204 193 156 141 207 48.9 45.4 38.8 21.2 11.6 6.9 3.2 1.4 16.3 Profile fitted partials: Number 70 130 166 198 218 229 262 269 1542 22586 8105 5347 3312 2384 1054 506 145 3314 382 219 211 207 219 196 172 149 200 36.3 22.4 17.8 12.5 8.7 4.7 2.7 0.9 9.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 15 41 33 48 53 44 52 303 24613 19035 11207 4580 2465 1466 581 249 5113 401 344 277 215 206 193 160 141 214 46.9 43.1 31.1 18.2 11.1 7.1 3.4 1.7 14.7 Summation integration partials Number 70 130 166 198 218 229 262 269 1542 22475 7988 5225 3338 2516 1113 563 168 3331 382 219 211 207 219 196 172 149 200 36.2 22.2 17.6 12.7 9.2 5.0 3.0 1.1 9.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 299 505 1117 1477 1936 2955 4476 SIGMA(IMEAN) 171 172 179 180 207 221 268 NUMBER 246 86 89 85 140 109 98 %age recorded 60 70 80 90 100 FULL IMEAN 3914 4376 7962 5955 5557 5113 SIGMA(IMEAN) 233 234 396 265 273 258 NUMBER 126 108 94 106 255 303 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1321380 223 34 36 11 13 11 1 1 2 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 6.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.018 -0.007 3 0.029 -0.040 0 0.000 0.000 0 0.000 0.000 23 0.006 -0.009 39 -0.007 -0.003 0 0.000 0.000 0 0.000 0.000 36 -0.006 0.001 35 0.005 0.000 0 0.000 0.000 0 0.000 0.000 2 -0.018 -0.015 4 -0.010 -0.002 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1842 Reflections written to MTZ file with batch number 72 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 14 0 0 0 2 0 0 0 18 Nhkls 0 1 7 0 0 0 1 0 0 0 9 Rfactor 0.000-1.588 0.131 0.000 0.000 0.000 0.067 0.000 0.000 0.000 0.085 SDratio 0.00 0.18 1.33 0.00 0.00 0.00 4.30 0.00 0.00 0.00 1.85 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 4 2 4 2 2 2 Nhkl 0 1 2 1 2 1 1 1 Rfactor 0.000 0.124 0.071 0.083 0.123 -1.588 0.071 1.400 SDratio 0.00 0.98 3.41 1.10 1.39 0.18 0.28 1.19 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1849 Reflections generated: 277 Fully recorded 1572 Partials 29 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1240 183 50 THERE ARE 1982 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1811 Reflections generated: 277 Fully recorded 1534 Partials 38 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1227 158 44 THERE ARE 1940 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_073.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_073.osc Filename: ../images/original/mpr17_073.osc ************************************************ Processing Image 73 Phi 72.00 to 73.00 ************************************************ 1811 Reflections generated: 277 Fully recorded 1534 Partials 38 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1227 158 44 THERE ARE 1940 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 283 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9870 148.06 1.0332 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: -0.0003 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9868 148.03 1.0333 5 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0024 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0009 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9869 148.03 1.0332 2 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: 0.00 CCOM: 0.0010 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 6 5 This gives 59 pixels in the peak and 256 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = 0.001 -0.013mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0 -0-0-0-1-0-0-0-0-1-1-1-0-0-0-1-0-0-0-0 -0-0-1-1-0-0-1-1-0-1-1-1-1-0-1-0-1-0-0 -0-1-1-0-0-1-0-0-1-1-1-1-1-0-0-0-0-0-0 -0-0-1-0-0-1-1*1*1*1*1*1-0-1-0-1-0-0-0 -0-0-1-0-1*1*1 2 2 2 2 2*1-1-0-0-1-0-0 -0*1-1-1-1*1 2 4 6 6 5 4 2*1-0-0-0-0-1 -0-0-1-1*1*1 3 7 D F D 8 3*1-0-1-0-0-0 -0-0-1-1*1*2 5 C M Q N D 5*2-1-0-0-1-1 -0-0-1-1-1*2 6 F S Z V G 6*2*1-0-0-0-0 -0-0-1-0*1*2 5 E Q W R F 5*2-1-0-0-0-1 -0-0-0*1*1*2 4 9 H K G 9 3*1-1-0-0-0-1 -0-0-1-1-1*1 2 4 7 8 7 4 2*1*1-1-0-1-0 -1-1-0*1*1*1*1 2 3 2 2 2*1*1-1-1-1-0-0 -0-1-0-1-1-1-1*1*1*1*1*1*1-1-1-0-0*0-0 -0-0-0-0-1-0-1-1*1-1-1-1-1-0-0-0-0-0-0 -1-0-0-0-1-1-1-0-0-1-1-1-0-1-0-0-0-0-1 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-1-0-0-1 -0-0*0-0-0*0-0-0-0-1-0-0-0-1-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image ONLY 4 spots found in bin 6 Final rms residual: 0.047mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.07 0.9874 148.11 1.0328 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0020 MAX. No. of Active Reflections= 36 1727 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.535395 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 0.00 0.00 Reciprocal cell dimensions: 0.019156 0.019156 0.011984 90.00 90.00 60.00 Total number of reflections = 883 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 41 Sum of (RO-RC)/D*)**2 = 0.00047795 Rms Resid = 0.043 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.000 0.016 0.019154 0.011984 Shifts -0.001 0.001 0.000001 -0.000001 New 0.002 -0.001 0.017 0.019155 0.011984 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.496 Shifts 0.000 New 0.496 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.074 -0.005 0.020 Mosaic spread New 0.496 S.D. 0.007 Reciprocal cell parameters 0.019155 0.019155 0.011984 90.000 90.000 60.000 Real cell parameters 92.944 92.944 128.659 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009788 -0.513055 0.263947 0.816764 0.010239 -0.005601 0.006527 0.534555 -0.646246 0.544628 0.012864 0.018310 0.002282 0.671584 0.716029 0.190464 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_074.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_074.osc Filename: ../images/original/mpr17_074.osc ************************************************ Processing Image 74 Phi 73.00 to 74.00 ************************************************ 1865 Reflections generated: 285 Fully recorded 1580 Partials 33 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1274 164 42 THERE ARE 1995 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 293 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.046mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0013 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.10 1.0333 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.01 CCOM: -0.0003 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.049mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0010 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9873 148.09 1.0334 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0007 22 Fulls to be measured 22 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.007 0.046mm Background residual= 1.2 (peak scaled to 255) -0-0-0-1-0-0-1-0-1-1-0-0-0-0-0-0-0*0-0 -0-0-0-0-0-0-1-1-1-1-1-0-1-0-0-0-0-0-1 -1-0-0-1-0-1-1-1*1-1-1-1-0-1-0-0-1-0-0 -1-1-0-0-1-1-0-1*1*1*1*1-1-0-0-0-0-0-0 -1-0*0-0-1-1*1*1*2*2*2*1*1-0-0-1-0-0-0 -0-1-0-0-0-1*2 3 5 6 8 6*4*1-1-0-0-0-0 -0-1-0*1*1*1 3 6 E F G D 9*2-1-0-0-0-0 -1-1-0-0*1*2 5 C O Q N I 9*3*1-0-0-0-0 -0-1-1-1*1*2 7 G S X S I 7*2*1-1-0-0-0 -1-1-1-1*1*2 7 H S Z T G 6*2-1-1-1-0-0 -0-1-1-1-1*2 5 E P U O D 4*2-1-0-0-0-0 -0-0-0-1*1*2 4 9 F J E 8 3*1-1-1-0-0-1 -0-1-0-0*1*1 3 5 7 8 6 3 2*1-0-0-1-1-0 -0-0-0-0-1*1*2 2 2 3 2 2*1-1-1-0-0-0-1 -0-0-1-1-0-1-1-1*1*1*1-1-1-0-0-1-1-0-0 -1-0-0-0-0-1-0-1-1-1-0-0-1-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-1-0-1-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.056mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9872 148.09 1.0334 6 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: -0.0009 MAX. No. of Active Reflections= 37 1787 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.532520 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 0.00 0.02 Reciprocal cell dimensions: 0.019155 0.019155 0.011984 90.00 90.00 60.00 Total number of reflections = 893 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00049997 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.003 -0.021 0.019158 0.011984 Shifts -0.001 0.000 0.000000 0.000000 New -0.001 0.003 -0.021 0.019158 0.011984 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.488 Shifts 0.000 New 0.488 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.072 -0.003 -0.001 Mosaic spread New 0.488 S.D. 0.007 Reciprocal cell parameters 0.019158 0.019158 0.011984 90.000 90.000 60.000 Real cell parameters 92.928 92.928 128.654 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009829 -0.000535 0.009788 -0.513055 0.263947 0.816764 0.010241 -0.005602 0.006527 0.534555 -0.646247 0.544628 0.012866 0.018313 0.002283 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_075.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_075.osc Filename: ../images/original/mpr17_075.osc ************************************************ Processing Image 75 Phi 74.00 to 75.00 ************************************************ 1892 Reflections generated: 282 Fully recorded 1610 Partials 29 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1299 168 44 THERE ARE 2010 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 275 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9871 148.06 1.0332 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0078 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9871 148.06 1.0332 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0067 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9871 148.07 1.0331 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.00 CCOM: 0.0075 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.010 -0.003mm Background residual= 1.3 (peak scaled to 255) -0-0-0-0-1-0-1-0-0-0-0-0-0-1-0-0-0*0*0 -0-0-0-0-1-0-1-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-0-1-1-0-0-1-0-0-0-0-0-0 -0-0-0-0-1-1-1-1-1*1*1-1-1-0-0-0-0-0-1 -0-0-1-0-1-1*1*1*2*2*1*1-1-1-0-1-1-0-0 -1-0-1-0-0*1*2 2 3 3 3 2*1*1-0-0-0-1-0 -0-0-0-0-1-1 2 5 8 9 8 5 3*1-1-1-1-0-1 -0-0-0-1*1*2 4 9 G I I A 5*2*1-0-1-0-1 -0-1-1-1*1*2 6 D N T S G 7*2*1-1-1-0-0 -0-1-1-1*1*2 7 G S Z W K 8*3*1-1-0-0-0 -0-0-1-0-1*2 6 D P V S H 7*2-1-1-0-0-1 -0-0-0-0*1*2 5 A G L I B 5*2*1-1-1-0-1 -0-1-1-0*1*1 2 5 8 9 9 5 2*1-1-0-0-0-1 -0-0-0-0*1-1*2 2 3 3 3 2*1*1-0-0-1-1-0 -0-0-0-0-1-1*1*1*2*1*1-1*1-1-1-1-1-0-1 -0-0-0-0-1-1*1-1-1-1-1-1-1-1-0-1-1-0-0 -1-0-0-0-1-0-0-1-1-0-1-0-0-0-1-1-1-0-0 -0-0-0-0-1-0-0-0-0-0-1-0-0-0-0-0-1-0-1 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-1-0-1 Refinement using reflections over entire image Final rms residual: 0.045mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9874 148.11 1.0330 10 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: 0.02 CCOM: 0.0021 MAX. No. of Active Reflections= 38 1814 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.530519 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 0.00 0.00 Reciprocal cell dimensions: 0.019158 0.019158 0.011984 90.00 90.00 60.00 Total number of reflections = 880 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 39 Sum of (RO-RC)/D*)**2 = 0.00041654 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.005 0.003 0.019168 0.011990 Shifts 0.000 0.000 0.000001 0.000001 New 0.002 0.005 0.004 0.019170 0.011990 S.D. 0.004 0.004 0.000004 0.000002 Mosaic spread Old 0.472 Shifts -0.001 New 0.471 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.067 -0.004 0.003 Mosaic spread New 0.471 S.D. 0.007 Reciprocal cell parameters 0.019170 0.019170 0.011990 90.000 90.000 60.000 Real cell parameters 92.872 92.872 128.588 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009793 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006530 0.534555 -0.646246 0.544628 0.012874 0.018324 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.53 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_076.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_076.osc Filename: ../images/original/mpr17_076.osc ************************************************ Processing Image 76 Phi 75.00 to 76.00 ************************************************ 1818 Reflections generated: 277 Fully recorded 1541 Partials 28 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1224 171 46 THERE ARE 1951 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 301 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9869 148.04 1.0329 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0029 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.06 0.9868 148.02 1.0328 9 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0051 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.05 0.9867 148.01 1.0329 8 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0032 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.001 0.022mm Background residual= 0.7 (peak scaled to 255) -0-0-0*0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1*0-0-0-0-0*0 -0-0-0-0-0*0*1 2 3 3 3 2*1-0-0-0-0-0-0 -0-0-0-0*1*1 2 5 8 9 9 5 2*1-0-0-0-0-0 -0-0-0-0*1*1 4 9 H J I 9 4*1-0-0-0-0-0 -0-0-0-0*1*2 5 D O U Q E 5*2*1-0-0-0-0 -0-0-0-0*1*2 6 F R Z T G 6*2*1-0-0-0-0 -0-0-0-0*1*2 5 D N T M E 4*1-0-0-0-0-0 -0-0-0-0*1*1 3 7 D G C 8 2*1-0-0-0-0-0 -0-0-0-0-0*1 2 3 5 6 5 3 1-0-0-0-0-0-0 -0-0-0-0-0*1*1 1 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.078mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.07 0.9869 148.03 1.0329 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.01 CCOM: 0.0120 MAX. No. of Active Reflections= 36 1740 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.526883 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.07 0.00 0.00 Reciprocal cell dimensions: 0.019170 0.019170 0.011990 90.00 90.00 60.00 Total number of reflections = 873 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 28 Sum of (RO-RC)/D*)**2 = 0.00052421 Rms Resid = 0.045 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.012 0.005 0.002 0.019167 0.011991 Shifts -0.001 0.000 0.000001 0.000000 New 0.012 0.004 0.002 0.019168 0.011991 S.D. 0.005 0.005 0.000005 0.000002 Mosaic spread Old 0.484 Shifts 0.000 New 0.484 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.061 -0.014 0.005 Mosaic spread New 0.484 S.D. 0.008 Reciprocal cell parameters 0.019168 0.019168 0.011991 90.000 90.000 60.000 Real cell parameters 92.881 92.881 128.576 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009794 -0.513055 0.263947 0.816764 0.010246 -0.005604 0.006531 0.534555 -0.646246 0.544628 0.012873 0.018322 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_077.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_077.osc Filename: ../images/original/mpr17_077.osc ************************************************ Processing Image 77 Phi 76.00 to 77.00 ************************************************ 1879 Reflections generated: 312 Fully recorded 1567 Partials 32 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1259 166 44 THERE ARE 2005 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 265 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0055 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9866 147.99 1.0330 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: -0.0049 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.003 0.004mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1*1-0-0-0-1-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1-1-0-0-0-0-0 -0-0-0-1-1*1 2 5 8 8 8 4 2*1-0-0-0-0-0 -0-0-0-1-1*1 4 9 G H H 9 4*1-1-0-0-0-0 -0-0-1-0*1*2 6 E P U Q E 5*2*1-1-0-0-0 -0-0-1*1*1*2 7 G T Z T H 6*2*1-0-0-0-0 -0-0-0-1*1*2 6 F P V P E 5*2*1-0-0-0-0 -0-0-0-1*1*2 4 A F J F 9 3*1-1-1-0-0-0 -0-0-0-0-0*1 2 5 7 8 6 4 2-1-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-1-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image ONLY 3 spots found in bin 3 Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9866 147.99 1.0332 14 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.01 CCOM: -0.0011 MAX. No. of Active Reflections= 37 1797 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.525010 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 -0.01 0.00 Reciprocal cell dimensions: 0.019168 0.019168 0.011991 90.00 90.00 60.00 Total number of reflections = 876 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 34 Sum of (RO-RC)/D*)**2 = 0.00051158 Rms Resid = 0.045 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.010 -0.004 0.019163 0.011993 Shifts 0.000 -0.001 0.000000 0.000001 New -0.001 0.011 -0.005 0.019163 0.011994 S.D. 0.004 0.005 0.000005 0.000002 Mosaic spread Old 0.482 Shifts -0.001 New 0.481 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.050 -0.011 -0.001 Mosaic spread New 0.481 S.D. 0.008 Reciprocal cell parameters 0.019163 0.019163 0.011994 90.000 90.000 60.000 Real cell parameters 92.906 92.906 128.544 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009797 -0.513055 0.263947 0.816764 0.010243 -0.005603 0.006532 0.534555 -0.646246 0.544628 0.012869 0.018317 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_078.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_078.osc Filename: ../images/original/mpr17_078.osc ************************************************ Processing Image 78 Phi 77.00 to 78.00 ************************************************ 1855 Reflections generated: 280 Fully recorded 1575 Partials 30 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1264 173 39 THERE ARE 1987 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 299 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9867 148.00 1.0328 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0159 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9866 148.00 1.0328 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0174 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9867 148.00 1.0328 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0159 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 148.00 1.0328 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0154 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9867 148.00 1.0328 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0159 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 148.00 1.0328 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0154 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9867 148.00 1.0328 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0159 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 148.00 1.0328 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0154 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9867 148.00 1.0328 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0159 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 148.00 1.0328 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0154 23 Fulls to be measured 23 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.020 0.008mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1-0-0-0-0-0-0 -0-0-0-0-1*1 2 4 8 8 8 5 3*1-1-0-0-0-0 -0-0-1-0*1*1 3 8 F I I B 5*2*1-0-0-0-0 -0-0-0-1*1*2 5 C N T T H 7*2*1-0-0-0-0 -0-0-0*1*1*2 5 D Q Z X K 8*2*1-0-0-0-0 -0-0-0-0*1*2 4 B M V R I 7*2*1-0-0-0-0 -0-0-0-0*1*1 3 7 D I F A 4*1*1-0-0-0-0 -0-0-0-0-1*1 2 3 6 7 6 4 2*1*1-0-0-0-0 -0-0-0-0-0*1*1 1 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0-1*1-1*1-1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9867 148.00 1.0330 15 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0143 MAX. No. of Active Reflections= 40 1774 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523014 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.05 -0.01 0.00 Reciprocal cell dimensions: 0.019163 0.019163 0.011994 90.00 90.00 60.00 Total number of reflections = 867 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.14 deg. Number of reflections rejected: 29 Sum of (RO-RC)/D*)**2 = 0.00056111 Rms Resid = 0.047 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.014 -0.008 -0.001 0.019162 0.011994 Shifts 0.000 0.000 0.000000 0.000000 New -0.014 -0.008 -0.001 0.019162 0.011994 S.D. 0.005 0.006 0.000005 0.000002 Mosaic spread Old 0.479 Shifts 0.000 New 0.479 S.D. 0.008 Refined Orientation Angles PHIX PHIY PHIZ -0.062 0.001 -0.001 Mosaic spread New 0.479 S.D. 0.008 Reciprocal cell parameters 0.019162 0.019162 0.011994 90.000 90.000 60.000 Real cell parameters 92.908 92.908 128.548 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009796 -0.513055 0.263947 0.816764 0.010243 -0.005603 0.006532 0.534555 -0.646246 0.544628 0.012869 0.018317 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_079.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_079.osc Filename: ../images/original/mpr17_079.osc ************************************************ Processing Image 79 Phi 78.00 to 79.00 ************************************************ 1838 Reflections generated: 254 Fully recorded 1584 Partials 24 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1274 163 46 THERE ARE 1976 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 274 Fulls and partials to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.04 0.9869 148.04 1.0327 17 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.03 CCOM: -0.0085 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.05 0.9869 148.04 1.0326 15 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0100 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.06 0.9870 148.06 1.0325 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.02 CCOM: -0.0111 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.006 0.011mm Background residual= 1.2 (peak scaled to 255) -0-0-0-0-1-0-0-1-0-0-0-0-0-0-0*0-0-0-0 -0-1-1-1-1-1-1-0-1-1-0-0-0-1-0-0-0-0-0 -0-0-0-0-1-1-1-1-1-1-0-1-0-0-1-0-0-0-1 -0-0*0-1-1-1-1-1-1-1-1-1*1-1-0-1-0-0-0 -1-0-1-1-0-1*1*1*2*2*2*1*1-1-0-0-0-0-0 -1-0-1-1-1*1*2 2 4 4 4 3*2*1-1-1-1-0-0 -1-1-1-1*1*2 3 5 9 B A 7 3*1-1-1-1-0-0 -1-1-1-1*1*2 5 A I L J C 6*2*1-1-1-1-0 -1-1-1*1*1*3 7 E Q V T I 8*3*1-1-1-0-0 -1-1-1*1*2*3 8 G S Z X K 8*3*1-0-0-0-0 -1-1-1-1*1*3 7 F P U R G 7*2*1-0-0-0-0 -1-1-1*1*1*2 5 A G J G A 5*2-1-0-0-0-0 -0-1-0-0-1*2 3 6 8 9 7 4 2*1-1-1-0-0-1 -0-1-0-0-1*1*2 3 3 3 3 2*1-1-1-1-0-0-0 *0-0-0-1-1*1*1*1*1*1*1*1-1-1-1-0-0-1-0 -0-1-0-1-1-1-1*1*1-1-1-1-1-1-0-0-0-1-1 -0-0-1-1-1-0-1-1-0-1-0-0-1-1-0-1-0-0-1 -0-0-0-0-1-0-0-0-1-1-1-1-0-1-1-0-1-0-0 *0-1-0-0-1-0-1-0-0-1-0-0-0-1-1-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.03 0.9866 147.99 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0084 MAX. No. of Active Reflections= 38 1760 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.520976 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 0.00 0.00 Reciprocal cell dimensions: 0.019162 0.019162 0.011994 90.00 90.00 60.00 Total number of reflections = 898 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 25 Sum of (RO-RC)/D*)**2 = 0.00051630 Rms Resid = 0.044 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.008 0.008 -0.011 0.019161 0.011992 Shifts 0.000 0.000 0.000000 0.000000 New -0.008 0.008 -0.011 0.019161 0.011992 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.477 Shifts 0.000 New 0.477 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.056 0.011 -0.012 Mosaic spread New 0.477 S.D. 0.007 Reciprocal cell parameters 0.019161 0.019161 0.011992 90.000 90.000 60.000 Real cell parameters 92.914 92.914 128.566 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009795 -0.513055 0.263947 0.816764 0.010243 -0.005602 0.006531 0.534555 -0.646246 0.544628 0.012868 0.018316 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_080.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_080.osc Filename: ../images/original/mpr17_080.osc ************************************************ Processing Image 80 Phi 79.00 to 80.00 ************************************************ 1873 Reflections generated: 310 Fully recorded 1563 Partials 22 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1259 162 45 THERE ARE 2010 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9867 148.01 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0005 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.03 1.0328 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0021 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9869 148.04 1.0328 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0019 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.011 0.004mm Background residual= 0.7 (peak scaled to 255) -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 2 4 2 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 2 5 6 A 6 6 2*1-0-0-0-0-0 -0-1-0-0*1*2 3 9 E K F C 4*2*1-0-0-0-0 -0-0-0*1*1*2 5 D M V Q H 7*2*1-0-0-0-0 -0-0-0*1*1*2 6 F Q Z V J 8*2*1-0-0-0-0 -0-0-0-1*1*2 6 C P S S F 7*2*1-0-0-0-0 -0-0-0-0*1*2 4 7 G G I 8 5*1*1-0-0-0-0 -0-0-0-0-0*1 2 3 8 6 8 3 2*1*0-0-0-0-0 -0-0-0-1-0*1*1 2 3 2 3 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1-0*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.03 0.9868 148.02 1.0330 14 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: 0.0003 MAX. No. of Active Reflections= 36 1797 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.518977 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 0.01 -0.01 Reciprocal cell dimensions: 0.019161 0.019161 0.011992 90.00 90.00 60.00 Total number of reflections = 911 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 27 Sum of (RO-RC)/D*)**2 = 0.00045614 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.000 -0.002 0.006 0.019161 0.011993 Shifts 0.000 0.001 0.000000 0.000000 New 0.000 -0.002 0.008 0.019161 0.011993 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.471 Shifts -0.001 New 0.470 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.058 0.011 -0.004 Mosaic spread New 0.470 S.D. 0.007 Reciprocal cell parameters 0.019161 0.019161 0.011993 90.000 90.000 60.000 Real cell parameters 92.911 92.911 128.560 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009831 -0.000535 0.009795 -0.513055 0.263947 0.816764 0.010243 -0.005603 0.006532 0.534555 -0.646246 0.544628 0.012869 0.018316 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_081.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_081.osc Filename: ../images/original/mpr17_081.osc ************************************************ Processing Image 81 Phi 80.00 to 81.00 ************************************************ 1823 Reflections generated: 258 Fully recorded 1565 Partials 30 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1274 145 42 THERE ARE 1955 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 286 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.06 0.9866 147.99 1.0328 7 -5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: 0.0019 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -3 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.07 0.9866 147.99 1.0327 3 -2 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: 0.00 CCOM: -0.0002 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.009 -0.001mm Background residual= 0.8 (peak scaled to 255) -1-0*0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-1-1*1*1-1-1-0-0-0-0-0-0-0 -0-1-0-0-0-1*1*1*1*1*1*1-1-1-0-0-0-0-0 -0-0-0-1-1*1*1 2 3 3 3 2*1*1-1-0-0-0-0 -0-0-0-0*1*1 3 5 7 9 7 5 2*1-1-0-0-0-0 -0-0-0-1*1*2 5 A G I G 9 4*2*1-0-0-0-0 -0-0-1*1*1*2 7 F P U P D 6*2*1-0-0-0-0 -0-0-0*1*1*3 8 I T Z T G 6*2*1-0-0-0-0 -1-1-0*1*1*2 7 G Q U P E 5*2*1-1-0-0-0 -0-0-0*1*1*2 5 A H J F 9 3*1*1-0-0-0-0 -0-0-0-1*1*1 3 6 8 9 7 4 2*1-0-0-0-0-0 -0-0-0-0*1*1*2 3 3 4 2 2*1-1-0-0-0-0-0 -0-0-0-0-0*1*1*1*2*2*1*1-0-0-0-1-0-0-0 -0-0-0-0-0-1*1*1*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.10 0.9872 148.07 1.0325 9 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.01 CCOM: -0.0034 MAX. No. of Active Reflections= 37 1743 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.516398 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 0.01 0.00 Reciprocal cell dimensions: 0.019161 0.019161 0.011993 90.00 90.00 60.00 Total number of reflections = 923 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00035994 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 0.004 -0.002 0.019165 0.011992 Shifts 0.000 0.000 0.000000 0.000000 New -0.003 0.005 -0.001 0.019165 0.011992 S.D. 0.003 0.005 0.000004 0.000002 Mosaic spread Old 0.463 Shifts -0.002 New 0.461 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.054 0.015 -0.005 Mosaic spread New 0.461 S.D. 0.006 Reciprocal cell parameters 0.019165 0.019165 0.011992 90.000 90.000 60.000 Real cell parameters 92.894 92.894 128.568 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009795 -0.513055 0.263947 0.816764 0.010245 -0.005604 0.006531 0.534555 -0.646246 0.544629 0.012871 0.018320 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_082.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_082.osc Filename: ../images/original/mpr17_082.osc ************************************************ Processing Image 82 Phi 81.00 to 82.00 ************************************************ 1887 Reflections generated: 322 Fully recorded 1565 Partials 20 Overlapped reflections 59 Too wide in phi Number of partials extending over 2 to 4 images 1266 146 50 THERE ARE 2026 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 282 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9867 148.01 1.0330 10 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.03 CCOM: -0.0049 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 12 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0026 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9868 148.02 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.04 CCOM: -0.0020 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.001 -0.002mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-1-0-1-1-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-0*1*1-1-0-0-0-0-0-0-0-0 -1-0-0-1-1*1-1*1*2*1*1*1*1-0-1-0-0-0-0 -0-0-0-1*1*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-1-1*1*1 2 4 8 9 8 5 3*1-1-1-0-0-0 -0-0-0-1*1*2 4 9 H I I A 5*2*1-0-0-0-0 -0-0-0-0*1*2 7 D P T R F 6*2*1-0-0-1-0 -0*1-0*1*1*3 7 G U Z V I 7*2*1-0-0-0-0 -0-0-1-1*1*3 7 G Q W Q G 6*2*1-0-1-0-0 -0*0-0-1*1*2 5 B H M G A 4*1-1-0-0-0-0 -0*0-0-0*1*1 3 6 8 A 7 5 2*1-1-0*1-1-0 -0-0-0-0*1*1*2 2 3 4 2 2*1-1-1-0-0-0-0 -0-0-0-0-1*1*1*1*1*2*1*1-1-0-0-0-0-0-0 -0-0-1-1-1-0-1-1*1*1*1-1-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.03 0.9869 148.04 1.0327 14 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.03 CCOM: -0.0037 MAX. No. of Active Reflections= 38 1808 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.513133 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.05 0.01 -0.01 Reciprocal cell dimensions: 0.019165 0.019165 0.011992 90.00 90.00 60.00 Total number of reflections = 920 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 34 Sum of (RO-RC)/D*)**2 = 0.00042647 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.007 -0.006 0.019167 0.011994 Shifts 0.001 0.000 -0.000001 0.000000 New -0.004 0.008 -0.006 0.019166 0.011994 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.470 Shifts -0.001 New 0.469 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.046 0.020 -0.012 Mosaic spread New 0.469 S.D. 0.007 Reciprocal cell parameters 0.019166 0.019166 0.011994 90.000 90.000 60.000 Real cell parameters 92.889 92.889 128.547 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009796 -0.513055 0.263947 0.816764 0.010245 -0.005604 0.006532 0.534555 -0.646246 0.544629 0.012872 0.018321 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_083.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_083.osc Filename: ../images/original/mpr17_083.osc ************************************************ Processing Image 83 Phi 82.00 to 83.00 ************************************************ 1809 Reflections generated: 299 Fully recorded 1510 Partials 26 Overlapped reflections 59 Too wide in phi Number of partials extending over 2 to 4 images 1226 135 42 THERE ARE 1945 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 294 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9866 147.99 1.0330 19 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0009 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9865 147.98 1.0330 19 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0013 11 Fulls to be measured 11 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 0.018mm Background residual= 1.7 (peak scaled to 255) -1-1-1-1-1-0-1-1-1-1-1-1-1-1-1-1-1-1-1 -0-1-1-1-1-1-1-1-1-0-1-1-1-1-0-1-0-1-0 -1-1-1-1-1-1-1-1-1-1-0-1-1-1-1-1-1-0-1 -1*0-1-1-1-1-1-1-1*1-1*1-0-1-1-1-0-1-1 -1-0-1-1-1-1-1*2*2*2*2*2-1-1-1-1-1-0-0 -0-1-1-1-1*1*2 3 4 6 4 4*2*1-1-1-1-1-1 -1-1-1-1-1*2 3 7 A D 9 6 3*2-1-1-1-1-1 -1-1-1-1-1*3 5 C I N I B 5*2*1-1-1-1-1 -1-1-1-1*2*3 8 G Q X Q F 6*2-1-1-1-1-1 -1-1-1-1-1*3 8 I T Z T H 6*2-1-1-1-1-1 -1-1-1-1*2*3 7 E Q S P D 5*2-1-1-0-1-1 -1-1-1-1-1*2 5 9 H H G 8 4*2-1-1-1-1-0 -1-1-0-1-1*1 3 5 8 8 8 4 2*2-1-1-1-1-0 -0-0-1-1-1*1*2 2 4 3 4 2*2-1-1-1-1-1-1 -0-1-1-1-1-1-1-1*2*2*2-1-1-1-1-1-1-0-0 -0-1-1-1-1-1-1-1-1-1-1-1-1-0-1-0-1-1-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-0-1-0-1 -1-1-0-0-1-1-1-1-1-1-1-1-1-1*0-1-1-1-1 *0-1-1-0-1-1-1-0-1-1-1-1-1-1-1-1-1-1-1 Refinement using reflections over entire image Final rms residual: 0.047mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.06 0.9868 148.03 1.0326 15 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.02 CCOM: -0.0065 MAX. No. of Active Reflections= 38 1724 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511044 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.05 0.02 -0.01 Reciprocal cell dimensions: 0.019166 0.019166 0.011994 90.00 90.00 60.00 Total number of reflections = 908 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 29 Sum of (RO-RC)/D*)**2 = 0.00041360 Rms Resid = 0.039 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 -0.012 0.012 0.019168 0.011993 Shifts 0.000 0.000 0.000000 0.000000 New -0.006 -0.012 0.012 0.019168 0.011993 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.473 Shifts 0.000 New 0.473 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.059 0.024 0.001 Mosaic spread New 0.473 S.D. 0.007 Reciprocal cell parameters 0.019168 0.019168 0.011993 90.000 90.000 60.000 Real cell parameters 92.880 92.880 128.559 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009834 -0.000536 0.009795 -0.513055 0.263947 0.816764 0.010246 -0.005605 0.006532 0.534555 -0.646246 0.544629 0.012873 0.018323 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_084.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_084.osc Filename: ../images/original/mpr17_084.osc ************************************************ Processing Image 84 Phi 83.00 to 84.00 ************************************************ 1828 Reflections generated: 289 Fully recorded 1539 Partials 22 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1264 140 43 THERE ARE 1978 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 276 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.99 1.0331 15 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0009 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.99 1.0330 15 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0014 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 15 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0008 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.00 1.0329 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0017 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.019 -0.009mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0*0 -0-0*0-1-0-0-1-1-0-0-0-1-0-0-0-0-0-0-0 -0-0-1-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0-0 -1-0-1-1-1-1-0-1-1*1*1-1-1-0-0-0-0-0-0 -1-0-0-1-1-1*1*1*1*1*1-1*1-1-0-1-0-0*0 -0-0-0-1*1*1*1 2 3 3 3 2*1-1-1-1-0-0-0 -0-1-1*1*1*1 3 5 8 8 7 4 2*1-1-0-0-0-1 -1-0-1-1*1*2 5 B H I F 8 3*2-1-1-1-0-1 -0-0-1-1*2*3 8 H R T O C 5*2*1-1-1-0-1 -0-1-1-1*1*3 9 J W Z T F 5*2*1-1-1-0-0 -0-0-1-1*2*3 8 I U W Q E 5*2*1-0-1-0*0 -0*0-1*1*2*2 6 D K L H 9 3*1*1-1-1-1-0 -1-0-1-0*1*2 3 7 9 B 8 5 2*1*1-1-1-1-1 -1-1-1-1-1*1*2 3 4 4 3 2*1-1-1-0-1-1-1 -1-0-1-0-1-0*1*1*2*2*1*1-1-0-1-1-1-0-0 -0-0-0-0-0-1-1-1*1-1-1-1-0-1-1-1-1-0-0 -0-0-1-1-1-0-1-1-1-1-0-0-1-0-1-1-0-0-0 -0-1-0-1-0-1-1-0-1-1-0-1-0-0-1-0-0*0-0 -0-0-0-1-0-1-0-0-0-0-1-0-0-0-1-1-1-0-0 Refinement using reflections over entire image Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 0.9864 147.97 1.0333 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.02 CCOM: 0.0044 MAX. No. of Active Reflections= 35 1758 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509580 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 0.02 0.00 Reciprocal cell dimensions: 0.019168 0.019168 0.011993 90.00 90.00 60.00 Total number of reflections = 857 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 19 Sum of (RO-RC)/D*)**2 = 0.00040213 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.004 0.010 -0.001 0.019166 0.011995 Shifts 0.000 0.000 0.000000 0.000000 New 0.004 0.010 -0.001 0.019166 0.011995 S.D. 0.004 0.005 0.000004 0.000002 Mosaic spread Old 0.480 Shifts 0.000 New 0.480 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.048 0.021 -0.001 Mosaic spread New 0.480 S.D. 0.007 Reciprocal cell parameters 0.019166 0.019166 0.011995 90.000 90.000 60.000 Real cell parameters 92.887 92.887 128.542 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009833 -0.000536 0.009797 -0.513055 0.263947 0.816764 0.010245 -0.005604 0.006533 0.534555 -0.646246 0.544629 0.012872 0.018321 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1770 Reflections generated: 314 Fully recorded 1456 Partials 36 Overlapped reflections 39 Too wide in phi Number of partials extending over 2 to 4 images 1179 138 42 THERE ARE 1898 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 73 Phi 72.00 to 73.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 4.2 0.008 -0.003 751 1.97 2.89 1672.8 13.0 14 0 746 0.969 2 6 63 63 136 21 19 2.4 0.018 -0.013 1123 0.21 -0.03 1710.9 10.8 32 1 646 0.976 3 6 63 136 193 21 21 5.6 0.013 -0.019 660 2.33 -1.39 1656.4 19.5 0 3 849 0.975 4 63 136 6 63 19 21 1.8 -0.007 0.003 2268 -0.26 0.53 1665.2 9.6 0 11986 0.991 5 63 136 63 136 19 19 0.8 0.001 -0.008 2031 -0.69 0.14 1477.9 7.0 0 69 363 1.000 6 63 136 136 193 19 21 1.8 -0.002 -0.008 2520 -0.43 -0.67 1726.3 12.4 0 21993 0.997 7 136 193 6 63 21 21 4.2 -0.011 0.010 591 -1.59 1.93 1386.7 23.4 32 1 852 0.969 8 136 193 63 136 21 19 2.4 -0.010 -0.009 1184 -0.55 -0.06 1638.2 7.8 70 0 647 0.984 9 136 193 136 193 21 21 4.4 -0.010 -0.006 725 -3.11 -2.41 1648.1 17.8 0 0 827 0.975 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 751 RMSBG 4.2 Profile factor 0.49 -]-]-0-0*0*0*0*0*0*0*0-0-]-]-]-0-0-]-0-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-]-]-]-] -0-1-0-0-0-0-0-0-1-1-1-0-0-0-0-]-]-]-]-]-] -1-1-0-0-0-1-1-0-0-1-1-1-1-0-0-0-]-0-0-]-] -2-1-0-0-0-0-1 1 1 1 2 2 1 1-0-0-0-0-0-0-] -2-1-0-0-0-1 1 2 2 3 3 4 4 2 1-0-0-0-0-0-0 -2-1-0-0-1 1 2 3 4 6 7 8 7 5 3 2-0-0-0-0-0 -1-0-0-0-0 1 2 4 7 B E E C 9 5 2-1-0-0-0-0 -0-0-0-0-1 2 3 6 B H N N J C 6 2-1-0-0-0-] -0-0-0-1-1 2 4 9 G P W U N E 7 3-1-1-0-0-0 -]-0-0-0-1 3 5 A J U Z W O D 6 3-1-0-0-0-] -]-0-0-0-1 3 5 B K S W S K B 4 2-1-1-0-0-0 -]-0-]-0-1 2 5 A H M O K D 7 3 2-1-0-0-0-0 -]-0-]-0-1 1 4 8 C F F C 7 4 2 1-1-1-0-0-0 -]-]-]-0-0 1 3 6 8 9 8 6 4 3 2 1-1-1-0-0-0 -]-0-]-0-0-1 1 3 4 5 4 3 2 2 1-1-0-1-0-0-0 -]-]-]-0-]-0-1 2 2 3 2 2 2 1-0-1-1-0-0-0-0 -]-]-]-]-]-0-0-1-1-1-1-2-1-1-1-1-1-0-0-0-] -]-]-]-]-]-0-0-0-1-0-0-1-1-1-1-1-0-0-0-0-0 -]-]-]-]-]-0-0-0-0-1-1-0-1-1-1-1-0-0-0-0-] -]-]-]-]-]-0-0-0-0-0*0*1*0*1*0*1*1-0-0-0-0 Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1123 RMSBG 2.4 Profile factor 0.50 -0-0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-]-0-]-] -0-0-0*0*0*0*0*0*0*0-1-0-0-0-0-0-0-]-]-0-0 -0-0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-]-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0 1 1 2 2 2 2 2-1-1-0-0-0-0-0 -0-0-0-0-0-0 1 1 3 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 1 3 5 8 A B 9 7 3 2-1-0-0-0-0 -0-0-0-0-0 1 2 5 A F J K G B 5 2-1-0-0-0-0 -0-0-0-0-0 1 3 7 F O U T N E 7 3-1-0-0-0-0 -]-0-0-0-1 2 4 9 I T Z X P E 7 3-1-0-0-0-0 -0-0-0-0-1 2 5 A I Q V T L C 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 E K M J D 7 3 1-1-0-0-0-0 -0-0-0-0-1 2 4 7 A C D A 7 4 2 1-0-0-0-0-] -0-0-0-0-0-1 3 4 6 7 6 5 3 2 1-0-0-0-0-0-] -0-0-0-0-0-1-2 3 3 3 3 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0-0-0-] -]-0-0-]-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0-0-0 Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 660 RMSBG 5.6 Profile factor 0.50 -]-]-]-]-]-]-]-]-]-]-]-]-]-0-0-0-0-1-]-]-] -]-]-]-]-]-]-]-]-]-]-]-0-0-0-1-1-2-1-0-0-] -]-]-]-]-]-]-0-0-0-0-0-]-0-1-1-2-2-1-1-1-] -]-0-]-0-]-]-0-0-0-0-0-1-0-0-1-1-2-2-1-0-] -]-0-]-0-0-0-0 0 1 1 1 1 1 1-1-1-3-1-1-0-] -]-0-]-0-0-0 0 1 2 3 3 3 2 2 2-2-3-1-1-]-] -0-0-]-0-] 0 2 3 5 6 6 6 4 4 3 2-3-1-1-0-] -1-0-]-]-0 1 3 5 8 C D C 9 7 4 3-3-1-0-0-] -2-2-0-0-1 2 3 7 D J M L G B 5 3-1-1-0-0-] -3-2-0-0-1 3 4 A H R V U M E 7 4-2-1-0-0-] -3-1-0-0-2 3 6 B J T Z Y P F 8 4-1-0-0-0-] -2-1-0-1-2 3 6 B I Q V U N E 7 4-1-1-]-]-] -0-0-0-1-1 3 6 A F K N M H B 5 3-1-0-]-]-] -0-0-0-1-2 3 5 8 B E F D A 6 3 2-1-0-]-]-] -0-0-0-1-1 2 4 5 7 8 8 7 5 3 2 1-0-0-0-]-] -0-0-0-0-1-2 3 4 4 4 4 3 2 2 0-1-0-0-]-]-] -0-0-0-0-1-1-1 2 2 2 2 2 1 1-0-0-0-0-]-]-] -]-0-0-0-0-0-1-1-1-1-0-1-0-0-0-]-]-]-]-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-]-]-0-0-0-]-0-]-0-] -]-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-1-0 Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2268 RMSBG 1.8 Profile factor 0.51 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-1-1 2 4 5 5 5 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 4 7 B C A 6 3 1-0-0-0-0-0 -0-0-0-1-1 3 6 C J L I B 5 2-1-0-0-0-0 -0-0-0-1-1 3 8 H R V Q G 7 2-1-0-0-0-0 -0-0-0-1-1 3 8 J U Z U I 7 2-1-0-0-0-0 -0-0-0-0-1 2 7 H R W R G 6 2-1-0-0-0-0 -0-0-0-0-1 2 5 C J N J B 4 1-1-0-0-0-0 -0-0-0-0-1 1 3 7 B D A 6 3 1-0-0-0-0-0 -0-0-0-0-0-1 2 3 5 6 5 3 1-1-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 2031 RMSBG 0.8 Profile factor 0.52 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 7 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 9 E H F 9 4 1-0-0-0-0-0 -0-0-0-0-1 2 6 E N T P F 6 2-0-0-0-0-0 -0-0-0-0-1 2 7 G S Z U I 7 2-0-0-0-0-0 -0-0-0-0-1 2 6 F Q W R G 6 2-0-0-0-0-0 -0-0-0-0-0 1 4 A H K H A 4 1-0-0-0-0-0 -0-0-0-0-0-1 2 5 8 9 7 4 2-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 2 1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2520 RMSBG 1.8 Profile factor 0.54 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 3 4 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 1 3 6 A B A 7 4 1-1-0-0-0-0 -0-0-0-0-1 2 6 B I L I C 6 2-1-0-0-0-0 -0-0-0-1-1 4 8 G Q U R H 8 3-1-0-0-0-0 -0-0-0-1-2 4 A J T Z V K 9 3-1-0-0-0-0 -0-0-0-1-2 4 9 I R W R I 9 3-1-0-0-0-0 -0-0-0-1-2 3 7 D J M J D 7 3-1-0-0-0-0 -0-0-0-1-1 2 5 8 B C A 7 4 2-1-0-0-0-0 -0-0-0-0-1-1 3 4 5 5 5 3 2-1-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 591 RMSBG 4.2 Profile factor 0.49 *]*]*]*]*]*]*0*]*0-0-1-1-0-0-0-0-]-0-0-0-0 -]*]*]*]*]*]*0*0-0-1-2-1-1-0-0-]-]-]-]-0-0 -]-]-]-]-0-0-0-]-1-3-3-3-2-1-0-]-]-]-]-]-0 -]-]-]-]-]-0-0-0-1-2-3-3-3-1-0-0-]-]-]-0-0 -]-]-]-]-0-0-0-1 1 3 4 3 3-2-1-0-]-0-0-0-0 -]-]-]-]-]-0-1 2 3 3 3 4 3 2-1-0-0-0-0-0-0 -]-]-0-]-0-1 2 4 5 6 6 5 4 3 2-1-0-0-]-0-0 -]-]-0-0-1 1 4 7 A C C A 6 4 2 1-0-0-0-0-0 -0-]-0-0-1 2 5 A H L M I B 5 3 1-1-0-0-]-0 -0-0-0-0-1 3 7 D M T V Q G 8 4 2-1-0-0-0-0 -0-0-0-0-0 3 6 E O W Z U L A 5 2-1-0-0-]-0 -]-0-0-0-0 2 5 B K T V S K B 5 2-1-0-0-]-] -]-0-0-0-0 2 3 7 D J M L F 9 4 1-0-0-]-]-0 -]-0-0-0-1 1 2 3 6 A C C 9 6 3 1-1-0-]-0-0 -0-0-0-0-0-0 2 2 3 5 5 5 5 3 2-0-0-]-0-]-0 -0-0-0-0-0-0-1 1 2 2 3 2 2 2-1-0-0-0-0-0-] -0-0-0-0-0-0-1-1 1 1 2 1 1-1-1-0-0-]-0-]-0 -0-0-0-0-0-0-0-1-0-1-1-1-1-0-0-0-0-0-0-]-] -0-1-0-0-1-0-0-0-0-1-0-0-1-0-0-]-0-0-0-]-] -0-1-0-0-0-0-0-0-]-1-0-0-1*0*0*0*0*0*]*]-] -0-0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*]*0 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1184 RMSBG 2.4 Profile factor 0.47 *0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-] *0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0-0-0 *0*0*0*0*0*0*0*0*0-1-0-0-0-0-0-0-0-0-0-0-0 -0*0*0*0*0*0*0*1-1-1-1-1-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-1 1 1 2 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 3 2 2 1-0-0-0-0-0-] -0-0-0-0-1 1 3 5 7 9 9 8 5 3 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 8 D H I G A 6 3 1-1-0-0-0-0 -0-0-0-0-1 3 6 C J Q T Q H 9 4 2-1-0-0-0-0 -0-0-0-0-1 3 6 D N W Z V L B 5 2-1-0-0-0-0 -0-0-0-0-1 2 5 C L T W S J B 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 E J M J E 8 4 2-1-0-0-0-0 -0-0-0-0-0 1 2 4 7 9 B A 8 5 3 1-0-0-0-0-0 -]-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -]-0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0-0 -]-]-0-0-0-0-0-1-1-1-1-1-0*0*0*0*0*0*0*0-0 -]-]-]-0-0-0-0-1-1-1-1-1*0*0*0*0*0*0*0*0*] -]-]-0-0-0-0-0-0-1-1-0-0*0*0*0*0*0*0*0*0*] -]-]-]-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*] Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 725 RMSBG 4.4 Profile factor 0.54 -]-0-]-]-0-0-0-0-0-0-0-0-]-0-0-0-0-0-]-]-] -]-]-]-0-0-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-0-0-0-0-0-]-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-]-0-0-0-1-0-0-1-1-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-] -]-0-]-0-]-0-0 1 1 3 2 2 2 2-1-1-0-0-]-0-0 -]-]-0-0-0-1 2 3 4 5 5 5 4 4 2-2-0-1-0-0-0 -]-0-]-0-0 1 3 6 8 B B B 8 6 3 2-1-0-0-0-0 -]-]-0-0-0 2 5 A E J K J E 9 5 3-1-1-0-0-] -]-0-0-0-0 3 7 D K S U R J B 6 3-2-1-1-1-0 -]-0-0-1-1 4 8 F O X Z V L C 6 3-1-1-0-0-0 -0-0-0-1-2 4 7 E N U W R I B 6 3-1-1-0-0-0 -1-1-1-1-1 3 5 A H M N J E 9 5 3-1-0-0-0-0 -2-3-2-1-1 2 4 6 A D D B 9 6 3 2-0-0-0-0-] -2-3-1-1-0-1 2 3 4 6 6 5 4 3 1-1-0-]-0-0-0 -2-2-1-0-0-0-1 1 2 2 2 3 2 1-0-1-0-0-0-0-] -1-2-0-0-0-0-0-1-0-1-1-1-2-1-0-1-0-0-0-0-] -0-0-0-0-]-]-0-0-0-0-0-1-1-1-0-1-]-0-]-0-] -]-]-]-0-]-]-0-0-0-0-0-0-0-0-0-0-]-]-]-0-] -]-]-]-]-]-]-]-0-]-0-0-0-0-0-0-0-]-]-0-]-] -]-]-]-]-]-]-]-]-]-0-0-0-]-0-0-0-0-0-]-0-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 1 -2 77 -466.6 399.6 909 909 886 84 1.5 0.0 -10.2 -25.5 421.1 Background plane gradient too steep -1 -3 0 -14 194.3 -1019.5 1043 974 52 59 1.1 0.0 3.1 19.2 271.4 Background plane gradient too steep -1 -8 -4 10 -334.6 -2564.7 1188 922 384 106 1.1 0.0 1.3 -42.6 937.4 Background plane gradient too steep -2 -11 -1 -19 406.2 -3537.8 1279 994 842 107 1.2 0.0 -2.2 41.0 903.1 Background plane gradient too steep Calculated detector error factor is 0.06 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1727 Spots measured on this image 277 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 244 852 204 157 115 83 41 23 7 BGRATIO 1.1 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.8 0.8 0.9 0.9 1.0 218. 152. 158. 179. 201. 270. 412. 740. 1353. 4492. 218. 153. 159. 180. 197. 259. 385. 637. 1216. 4409. Maximum Intensity= 437591 Minimum Intensity= -598 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 23 28 30 35 40 51 54 277 72839 22109 9045 8122 2474 1415 597 202 8503 1564 392 225 214 205 179 152 139 276 51.9 50.5 33.3 34.0 12.1 7.6 3.7 1.4 17.8 Profile fitted partials: Number 66 128 134 184 202 222 245 269 1450 18054 8572 7253 3263 1711 1114 541 146 3190 493 288 294 218 206 191 161 139 214 23.2 20.6 16.2 11.2 7.0 4.4 3.0 1.0 8.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 23 28 30 35 40 51 54 277 72342 21631 8744 8036 2766 1543 663 233 8469 1736 565 306 299 202 174 147 136 315 38.5 33.8 22.5 22.8 12.0 8.4 4.2 1.6 13.6 Summation integration partials Number 66 128 134 184 202 222 245 269 1450 17958 8382 7103 3233 1825 1203 599 166 3194 493 288 294 218 206 191 161 139 214 23.2 20.2 15.9 11.2 7.5 4.8 3.3 1.1 8.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 268 308 870 896 1855 2780 2706 SIGMA(IMEAN) 164 164 179 174 212 235 226 NUMBER 190 85 77 66 111 128 94 %age recorded 60 70 80 90 100 FULL IMEAN 7123 6604 4404 4848 4151 8469 SIGMA(IMEAN) 658 469 325 320 296 781 NUMBER 134 84 116 111 254 277 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1311237 234 47 34 9 12 13 8 0 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.8 for PARTIALS 5.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.007 0.002 1 -0.019 -0.006 0 0.000 0.000 0 0.000 0.000 36 0.006 -0.026 24 0.001 -0.016 0 0.000 0.000 0 0.000 0.000 27 -0.001 0.004 34 -0.008 0.015 0 0.000 0.000 0 0.000 0.000 4 -0.038 -0.026 6 0.017 0.005 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 3 1717 Reflections written to MTZ file with batch number 73 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 18 4 0 6 0 0 0 0 28 Nhkls 0 0 9 2 0 3 0 0 0 0 14 Rfactor 0.000 0.000 0.086 0.009 0.000 0.008 0.000 0.000 0.000 0.000 0.020 SDratio 0.00 0.00 0.65 0.50 0.00 0.68 0.00 0.00 0.00 0.00 0.64 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 2 4 4 0 6 6 2 Nhkl 2 1 2 2 0 3 3 1 Rfactor 0.004 0.015 0.022 0.009 0.000 0.078 0.313 0.628 SDratio 0.22 0.70 0.53 0.80 0.00 0.68 0.66 0.71 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 74 Phi 73.00 to 74.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 1 1 -2 -23 -466.6 399.6 909 910 1281 85 1.5 0.0 -6.5 -27.0 374.8 Background plane gradient too steep -1 -2 1 69 329.6 -709.1 1014 987 -66 57 1.0 0.0 5.2 9.3 290.2 Background plane gradient too steep -1 -8 -4 23 -334.5 -2564.6 1188 923 4661 168 1.1 0.0 1.4 -42.1 941.0 Background plane gradient too steep Calculated detector error factor is 0.06 but input value of 0.07 will be used 5 Reflections with a mean PKRATIO (uncorrected for detector error) of 9.3 have been rejected as outliers in the determination of the detector error 1787 Spots measured on this image 285 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 243 931 202 149 132 66 42 17 5 BGRATIO 0.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 1.0 1.0 1.1 1.4 0.0 0. 151. 159. 180. 204. 268. 431. 720. 1457. 4336. 0. 151. 160. 181. 202. 260. 404. 687. 1488. 4336. Maximum Intensity= 236988 Minimum Intensity= -449 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 24 40 28 50 38 45 42 285 35743 9361 10686 4293 2800 894 370 161 5660 972 275 278 187 199 176 151 132 244 32.9 28.9 30.6 20.6 13.2 4.9 2.3 1.1 14.3 Profile fitted partials: Number 57 120 141 203 213 240 249 279 1502 24969 7201 5451 3410 1809 1186 546 145 3059 651 258 248 227 210 192 162 139 212 25.0 19.2 15.1 10.1 7.0 4.7 2.8 1.0 7.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 24 40 28 50 38 45 42 285 35768 9054 10381 4256 2880 929 419 189 5620 892 292 351 223 210 170 144 128 253 32.6 26.0 22.8 15.3 11.4 5.2 2.8 1.4 12.3 Summation integration partials Number 57 120 141 203 213 240 249 279 1502 24859 7078 5292 3407 1894 1284 608 180 3074 651 258 248 227 210 192 162 139 212 25.0 19.0 14.8 10.2 7.4 5.2 3.2 1.2 7.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 326 355 1129 1435 1041 2399 3187 SIGMA(IMEAN) 162 168 230 181 179 245 278 NUMBER 205 98 91 69 119 128 108 %age recorded 60 70 80 90 100 FULL IMEAN 4863 4740 4333 8490 4343 5620 SIGMA(IMEAN) 339 312 291 788 395 423 NUMBER 106 115 103 113 247 285 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1191274 265 50 30 14 18 11 4 0 1 0 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 5.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.023 -0.041 1 -0.005 -0.064 0 0.000 0.000 0 0.000 0.000 33 -0.004 -0.037 28 -0.002 -0.021 0 0.000 0.000 0 0.000 0.000 29 0.002 -0.013 30 -0.009 -0.012 0 0.000 0.000 0 0.000 0.000 4 -0.001 0.021 1 -0.033 0.055 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1780 Reflections written to MTZ file with batch number 74 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 2 2 0 0 0 0 8 Nhkls 0 0 1 1 1 1 0 0 0 0 4 Rfactor 0.000 0.000 0.132 0.049 0.022 0.037 0.000 0.000 0.000 0.000 0.039 SDratio 0.00 0.00 1.33 1.02 1.04 1.51 0.00 0.00 0.00 0.00 1.24 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 0 4 0 0 0 Nhkl 1 1 0 0 2 0 0 0 Rfactor 0.037 0.022 0.000 0.000 0.073 0.000 0.000 0.000 SDratio 1.51 1.04 0.00 0.00 1.19 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 75 Phi 74.00 to 75.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -8 -4 24 -334.6 -2565.0 1188 922 22544 551 1.1 0.0 2.3 -41.7 952.2 Background plane gradient too steep Calculated detector error factor is 0.06 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.6 have been rejected as outliers in the determination of the detector error 1814 Spots measured on this image 282 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 235 943 217 149 122 74 36 28 9 BGRATIO 1.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.7 0.8 0.9 0.9 1.0 1.3 216. 154. 159. 177. 203. 268. 417. 777. 1408. 3752. 216. 154. 160. 179. 199. 252. 391. 730. 1342. 3738. Maximum Intensity= 260118 Minimum Intensity= -457 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 8 23 20 44 39 41 60 47 282 19114 18554 13170 4814 3002 1587 521 156 4524 353 403 303 188 203 182 156 136 204 41.3 40.6 33.8 24.0 14.0 8.0 3.2 1.1 14.6 Profile fitted partials: Number 62 129 166 197 214 239 233 292 1532 33215 9101 6413 3292 2486 1144 587 163 3875 845 304 268 223 231 192 162 140 231 24.5 18.6 16.1 10.5 6.8 4.6 3.1 1.1 8.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 8 23 20 44 39 41 60 47 282 18770 18145 12713 4699 3138 1697 573 186 4481 501 497 404 226 212 182 152 132 229 29.0 31.1 22.7 18.1 12.9 7.9 3.5 1.4 11.7 Summation integration partials Number 62 129 166 197 214 239 233 292 1532 33076 8945 6255 3297 2538 1260 640 205 3881 845 304 268 223 231 192 162 140 231 24.6 18.4 15.8 10.6 7.1 5.1 3.4 1.4 8.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 384 446 1759 764 2741 2513 3475 SIGMA(IMEAN) 169 163 295 169 312 259 297 NUMBER 211 106 92 76 101 117 108 %age recorded 60 70 80 90 100 FULL IMEAN 3136 5112 7483 9326 6462 4481 SIGMA(IMEAN) 274 383 565 786 548 318 NUMBER 99 122 109 131 260 282 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1081301 243 51 43 21 10 18 9 7 0 1 0 0 1 1 RFACTOR between profile fitted and summation integration intensities For FULLS 4.4 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.050 -0.063 4 0.007 0.024 0 0.000 0.000 0 0.000 0.000 22 0.012 -0.016 35 -0.011 -0.021 0 0.000 0.000 0 0.000 0.000 27 0.009 0.014 34 -0.005 0.015 0 0.000 0.000 0 0.000 0.000 3 -0.017 0.038 2 -0.003 0.025 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1806 Reflections written to MTZ file with batch number 75 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 12 2 2 2 0 0 0 0 18 Nhkls 0 0 6 1 1 1 0 0 0 0 9 Rfactor 0.000 0.000 0.120 0.065 0.023 0.010 0.000 0.000 0.000 0.000 0.039 SDratio 0.00 0.00 0.83 2.00 0.81 0.69 0.00 0.00 0.00 0.00 1.02 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 4 4 2 6 0 Nhkl 0 0 1 2 2 1 3 0 Rfactor 0.000 0.000 0.010 0.062 0.032 0.205 0.147 0.000 SDratio 0.00 0.00 0.69 1.45 0.70 1.02 0.93 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 76 Phi 75.00 to 76.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -8 -4 24 -334.7 -2566.6 1188 922 9685 267 1.1 0.0 -0.4 -40.9 944.1 Background plane gradient too steep Calculated detector error factor is 0.05 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.5 have been rejected as outliers in the determination of the detector error 1740 Spots measured on this image 277 are fully recorded, 2 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 260 839 194 148 131 93 43 21 11 BGRATIO 0.0 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.7 0.7 0.8 0.8 1.0 0. 151. 157. 180. 205. 271. 422. 735. 1428. 2356. 0. 152. 158. 180. 205. 258. 373. 645. 1316. 2160. Maximum Intensity= 160331 Minimum Intensity= -483 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 19 24 27 29 42 47 43 46 277 36113 19601 11161 6858 3121 1094 597 215 6768 665 354 251 209 214 177 156 136 232 47.6 50.5 34.4 29.9 14.0 5.7 3.5 1.5 18.0 Profile fitted partials: Number 56 125 174 178 195 209 234 292 1463 28760 9894 4860 3204 2275 1218 470 131 3493 725 314 231 218 218 192 160 139 218 29.7 21.0 15.3 11.1 7.9 4.9 2.5 0.9 8.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 19 24 27 29 42 47 43 46 277 35754 19050 10779 6764 3280 1157 652 249 6698 890 525 365 283 221 176 150 131 280 31.9 32.7 21.8 19.6 12.5 5.8 3.9 1.8 13.0 Summation integration partials Number 56 125 174 178 195 209 234 292 1463 28489 9707 4774 3206 2417 1315 516 161 3503 725 314 231 218 218 192 160 139 218 29.5 20.7 15.2 11.2 8.4 5.4 2.8 1.1 8.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 322 470 784 1103 2748 2093 2594 SIGMA(IMEAN) 161 165 171 174 262 207 228 NUMBER 201 96 90 67 109 133 89 %age recorded 60 70 80 90 100 FULL IMEAN 5159 5611 7715 5991 5962 6698 SIGMA(IMEAN) 376 404 462 386 404 459 NUMBER 123 99 85 125 246 277 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1081250 226 49 43 20 17 20 4 1 1 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.4 for PARTIALS 5.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.011 -0.036 3 -0.005 -0.023 0 0.000 0.000 0 0.000 0.000 34 -0.018 -0.030 24 -0.006 -0.026 0 0.000 0.000 0 0.000 0.000 45 -0.003 0.003 26 -0.017 0.004 0 0.000 0.000 0 0.000 0.000 4 -0.012 -0.021 1 0.017 -0.017 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1737 Reflections written to MTZ file with batch number 76 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 6 0 0 2 0 0 0 0 10 Nhkls 0 1 3 0 0 1 0 0 0 0 5 Rfactor 0.000-0.805 0.096 0.000 0.000 0.005 0.000 0.000 0.000 0.000 0.024 SDratio 0.00 0.22 0.82 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.66 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 0 0 2 4 0 Nhkl 0 1 1 0 0 1 2 0 Rfactor 0.000 0.005 0.098 0.000 0.000 0.170 0.102 0.000 SDratio 0.00 0.31 1.02 0.00 0.00 0.39 0.66 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 77 Phi 76.00 to 77.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 1 -4 50 -908.0 525.2 898 866 123430 2923 1.1 0.0 -9.6 -31.7 1017.8 Background plane gradient too steep -1 -8 -4 -22 -334.3 -2566.4 1188 922 1095 112 1.0 0.0 1.4 -42.6 954.9 Background plane gradient too steep Calculated detector error factor is 0.05 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.7 have been rejected as outliers in the determination of the detector error 1797 Spots measured on this image 312 are fully recorded, 3 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 243 928 204 151 127 74 39 19 12 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.8 0.7 0.7 0.9 0.8 0. 157. 158. 180. 199. 273. 404. 813. 1302. 3163. 0. 158. 159. 181. 196. 260. 361. 682. 1165. 2833. Maximum Intensity= 481673 Minimum Intensity= -439 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 26 35 26 51 61 56 43 312 41497 17895 12329 6487 2041 1225 502 158 5962 622 314 242 202 195 180 157 135 212 57.9 46.9 42.8 28.8 9.9 6.4 3.1 1.1 17.3 Profile fitted partials: Number 58 126 148 198 207 226 246 276 1485 29672 8210 6257 3626 1543 1004 492 212 3451 763 278 270 230 204 189 160 141 221 24.1 19.8 15.1 10.4 6.4 4.4 2.8 1.3 7.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 26 35 26 51 61 56 43 312 40988 17490 11916 6443 2100 1281 569 216 5896 1004 481 384 264 194 177 153 131 262 35.4 29.2 25.7 20.0 9.6 6.4 3.6 1.6 12.2 Summation integration partials Number 58 126 148 198 207 226 246 276 1485 29552 8035 6123 3580 1645 1067 544 254 3452 763 278 270 230 204 189 160 141 221 24.2 19.4 15.0 10.4 6.9 4.7 3.1 1.6 8.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 360 285 553 781 2437 1996 3288 SIGMA(IMEAN) 165 165 164 171 284 215 253 NUMBER 224 92 78 75 125 108 107 %age recorded 60 70 80 90 100 FULL IMEAN 5810 5871 4790 6432 6425 5896 SIGMA(IMEAN) 436 385 419 442 810 404 NUMBER 104 121 102 108 241 312 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1081324 205 44 53 21 21 14 5 0 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.3 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 0.014 -0.019 4 0.024 -0.013 0 0.000 0.000 0 0.000 0.000 37 0.010 -0.002 36 -0.010 -0.003 0 0.000 0.000 0 0.000 0.000 28 0.000 0.011 31 -0.005 0.014 0 0.000 0.000 0 0.000 0.000 4 -0.023 0.031 3 -0.030 0.036 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 0 1793 Reflections written to MTZ file with batch number 77 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 6 0 2 0 0 0 0 0 10 Nhkls 0 1 3 0 1 0 0 0 0 0 5 Rfactor 0.000-0.026 0.325 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.070 SDratio 0.00 0.03 0.62 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.98 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 2 0 4 2 Nhkl 0 0 1 0 1 0 2 1 Rfactor 0.000 0.000 0.033 0.000 0.170 0.000 0.445 -0.026 SDratio 0.00 0.00 1.91 0.00 0.35 0.00 0.72 0.03 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 78 Phi 77.00 to 78.00 ************************************************ Calculated detector error factor is 0.05 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.5 have been rejected as outliers in the determination of the detector error 1774 Spots measured on this image 280 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 230 857 208 149 157 99 41 15 17 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.7 0.7 0.7 0.8 0.9 195. 155. 160. 181. 211. 265. 407. 755. 1369. 4694. 195. 156. 161. 181. 207. 251. 376. 655. 1236. 4516. Maximum Intensity= 984779 Minimum Intensity= -403 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 21 25 33 41 50 35 58 280 42202 13838 16191 5979 3185 1293 578 260 6574 809 255 282 206 206 184 156 138 229 49.3 47.1 46.5 27.3 14.9 6.8 3.6 1.7 18.1 Profile fitted partials: Number 68 130 147 214 204 206 258 267 1494 51272 8213 6237 3703 2228 1371 573 153 4812 1261 283 267 227 221 197 164 142 252 27.8 18.7 16.5 12.3 7.9 5.6 3.0 1.0 8.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 21 25 33 41 50 35 58 280 41751 13398 15795 5822 3284 1350 629 304 6500 1032 392 485 263 224 182 152 134 278 32.7 30.0 26.2 19.3 12.6 6.7 3.9 2.1 12.8 Summation integration partials Number 68 130 147 214 204 206 258 267 1494 51076 8072 6090 3706 2302 1469 627 177 4814 1261 283 267 227 221 197 164 142 252 27.8 18.4 16.3 12.4 8.2 6.1 3.3 1.2 9.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 466 577 633 1372 1723 2581 2857 SIGMA(IMEAN) 169 167 173 191 242 244 221 NUMBER 210 84 76 63 127 130 94 %age recorded 60 70 80 90 100 FULL IMEAN 4054 7605 7099 11071 10365 6500 SIGMA(IMEAN) 282 583 542 1206 1512 483 NUMBER 123 106 88 121 272 280 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1101249 251 49 47 18 25 13 9 1 1 0 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.3 for PARTIALS 3.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 -0.025 -0.014 2 -0.005 -0.028 0 0.000 0.000 0 0.000 0.000 33 0.010 -0.014 30 -0.006 -0.010 0 0.000 0.000 0 0.000 0.000 23 -0.008 0.013 36 -0.006 0.015 0 0.000 0.000 0 0.000 0.000 4 0.003 0.023 2 -0.010 0.015 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1768 Reflections written to MTZ file with batch number 78 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 4 2 0 0 0 0 0 8 Nhkls 0 0 1 2 1 0 0 0 0 0 4 Rfactor 0.000 0.000 0.131 0.019 0.027 0.000 0.000 0.000 0.000 0.000 0.038 SDratio 0.00 0.00 2.34 0.51 1.90 0.00 0.00 0.00 0.00 0.00 1.55 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 2 0 2 0 0 Nhkl 1 1 0 1 0 1 0 0 Rfactor 0.027 0.011 0.000 0.131 0.000 0.027 0.000 0.000 SDratio 1.90 0.50 0.00 2.34 0.00 0.53 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 79 Phi 78.00 to 79.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 -3 19 -418.5 -929.1 1034 914 1735 127 1.1 0.0 8.1 -34.6 1085.4 Background plane gradient too steep Calculated detector error factor is 0.05 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.0 have been rejected as outliers in the determination of the detector error 1760 Spots measured on this image 254 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 224 874 190 169 132 83 50 28 9 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.7 0.7 0.8 0.8 0.0 196. 159. 161. 188. 203. 270. 427. 771. 1356. 4837. 196. 160. 162. 189. 200. 257. 399. 705. 1187. 4837. Maximum Intensity= 437993 Minimum Intensity= -379 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 22 31 32 31 39 46 43 254 49012 16491 14035 5901 2781 1607 601 178 6539 1035 300 269 205 207 197 158 138 233 49.0 46.8 38.6 25.4 12.2 7.4 3.6 1.3 17.4 Profile fitted partials: Number 72 127 168 171 207 234 254 273 1506 32541 11003 6518 4326 2080 1318 646 153 4329 835 345 277 244 220 200 168 143 243 23.6 20.7 15.6 13.1 7.1 5.1 3.3 1.0 8.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 22 31 32 31 39 46 43 254 48553 16002 13671 5873 2899 2136 672 202 6544 1184 449 434 255 215 199 156 134 279 36.4 30.8 24.3 18.4 10.9 8.1 3.9 1.6 12.9 Summation integration partials Number 72 127 168 171 207 234 254 273 1506 32521 10813 6390 4300 2183 1412 713 184 4341 835 345 277 244 220 200 168 143 243 23.8 20.4 15.4 13.2 7.6 5.5 3.6 1.2 8.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 361 787 1101 1635 1306 3600 4770 SIGMA(IMEAN) 166 181 209 203 194 298 516 NUMBER 216 105 90 65 119 116 97 %age recorded 60 70 80 90 100 FULL IMEAN 3846 7944 9341 6839 8097 6544 SIGMA(IMEAN) 301 568 685 503 789 518 NUMBER 111 106 106 127 248 254 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1141271 204 44 43 21 26 20 15 0 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.1 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.017 -0.034 1 0.008 0.011 0 0.000 0.000 0 0.000 0.000 32 -0.001 -0.006 23 -0.010 -0.005 0 0.000 0.000 0 0.000 0.000 35 -0.007 0.012 25 -0.002 0.050 0 0.000 0.000 0 0.000 0.000 4 -0.005 -0.008 3 0.004 0.042 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1751 Reflections written to MTZ file with batch number 79 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 0 0 0 0 0 0 6 Nhkls 0 0 2 1 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.811 0.029 0.000 0.000 0.000 0.000 0.000 0.000 0.148 SDratio 0.00 0.00 1.71 1.10 0.00 0.00 0.00 0.00 0.00 0.00 1.53 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 0 2 0 2 0 Nhkl 0 1 0 0 1 0 1 0 Rfactor 0.000 0.029 0.000 0.000 0.784 0.000 0.857 0.000 SDratio 0.00 1.10 0.00 0.00 2.05 0.00 1.28 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 80 Phi 79.00 to 80.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 1 4 0 744.1 218.8 927 1027 38790 3041 1.2 4.0 0.1 -0.7 744.5 Poor profile fit Calculated detector error factor is 0.05 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 18.7 have been rejected as outliers in the determination of the detector error 1797 Spots measured on this image 310 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 239 846 212 176 147 98 44 26 9 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.7 0.8 0.8 1.2 0.0 0. 159. 162. 184. 212. 271. 432. 731. 1407. 3165. 0. 160. 163. 186. 208. 257. 402. 646. 1303. 3165. Maximum Intensity= 215175 Minimum Intensity= -400 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 21 36 37 53 48 53 50 310 43221 16646 11892 6060 3262 1361 639 237 5821 992 291 246 211 228 188 160 142 230 51.3 47.7 39.3 24.7 13.5 6.8 3.6 1.6 17.0 Profile fitted partials: Number 63 120 162 176 207 234 244 281 1487 27872 10740 6533 3556 2749 1438 633 168 3925 716 337 272 232 235 203 166 144 234 26.9 22.0 17.3 11.0 8.3 5.3 3.4 1.1 8.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 21 36 37 53 48 53 50 310 43269 16256 11546 5994 3544 1457 690 271 5826 1061 457 376 270 229 187 159 137 265 35.1 30.4 24.4 17.8 12.7 7.0 3.8 1.9 12.6 Summation integration partials Number 63 120 162 176 207 234 244 281 1487 27734 10602 6399 3547 2786 1560 708 201 3935 716 337 272 232 235 203 166 144 234 26.9 21.8 17.1 11.1 8.5 5.8 3.8 1.3 9.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 369 542 989 2093 2081 3440 4392 SIGMA(IMEAN) 168 169 177 208 237 284 401 NUMBER 166 96 100 66 125 131 95 %age recorded 60 70 80 90 100 FULL IMEAN 3553 5667 6687 6631 6998 5826 SIGMA(IMEAN) 288 361 471 596 490 414 NUMBER 111 95 113 102 287 310 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1051300 224 48 43 18 21 21 15 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.1 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.002 -0.035 4 0.013 -0.006 0 0.000 0.000 0 0.000 0.000 38 0.004 0.005 36 0.002 -0.009 0 0.000 0.000 0 0.000 0.000 40 -0.005 -0.001 31 -0.014 -0.001 0 0.000 0.000 0 0.000 0.000 3 0.020 0.002 3 0.028 -0.004 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 2 1792 Reflections written to MTZ file with batch number 80 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 0 0 0 0 0 0 4 Nhkls 0 0 1 1 0 0 0 0 0 0 2 Rfactor 0.000 0.000 0.102 0.018 0.000 0.000 0.000 0.000 0.000 0.000 0.043 SDratio 0.00 0.00 0.98 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.78 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 0 0 0 Nhkl 0 0 0 1 1 0 0 0 Rfactor 0.000 0.000 0.000 0.018 0.102 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.51 0.98 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 81 Phi 80.00 to 81.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -2 -2 51 -279.2 -618.6 1005 928 0 62 1.0 0.0 5.0 -16.7 351.7 Background plane gradient too steep -2 -6 0 28 370.9 -2054.4 1140 991 28872 730 1.2 0.0 -1.2 34.2 1121.9 Background plane gradient too steep Calculated detector error factor is 0.05 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1743 Spots measured on this image 258 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 205 834 222 171 138 80 47 28 17 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.8 0.7 0.8 0.7 0.9 183. 156. 163. 187. 210. 270. 421. 710. 1264. 3960. 183. 156. 164. 187. 209. 256. 387. 665. 1082. 3785. Maximum Intensity= 411235 Minimum Intensity= -534 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 28 27 37 35 42 37 40 258 46321 12431 12569 7249 2996 1325 627 201 6602 691 226 259 222 239 187 162 139 223 57.4 45.4 38.0 29.0 12.6 6.7 3.7 1.4 19.3 Profile fitted partials: Number 62 117 162 193 201 210 254 286 1485 46402 10639 7127 3863 2399 1794 585 153 4763 1152 342 296 235 229 213 169 146 256 26.8 19.8 15.1 12.2 8.3 6.1 3.0 1.0 8.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 28 27 37 35 42 37 40 258 45910 12144 12314 7203 3611 1422 687 232 6631 1125 357 388 289 235 181 156 136 278 34.5 28.6 25.2 20.3 12.1 7.3 4.2 1.7 13.9 Summation integration partials Number 62 117 162 193 201 210 254 286 1485 46345 10466 7017 3842 2536 1938 654 186 4789 1152 342 296 235 229 213 169 146 256 27.0 19.5 15.2 12.2 8.9 6.7 3.4 1.2 8.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 405 493 1412 3473 2311 6434 1641 SIGMA(IMEAN) 166 173 202 338 251 678 190 NUMBER 214 94 85 63 139 111 102 %age recorded 60 70 80 90 100 FULL IMEAN 2234 11517 12563 9269 6579 6631 SIGMA(IMEAN) 210 1036 1235 711 375 439 NUMBER 111 116 93 125 232 258 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1071242 224 48 33 25 22 26 10 3 2 0 0 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 4.1 for PARTIALS 4.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.004 0.011 3 -0.014 0.012 0 0.000 0.000 0 0.000 0.000 32 0.005 -0.004 27 0.006 -0.031 0 0.000 0.000 0 0.000 0.000 40 0.003 0.008 28 -0.013 0.013 0 0.000 0.000 0 0.000 0.000 4 -0.001 -0.018 4 0.013 0.009 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1734 Reflections written to MTZ file with batch number 81 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 9 7 21 5875.3 52.8 11.0 7 -16 -21 5424. 63. 1326 551 80.582 0.757 0.20 0.04 Fully recorded -7 -9 21 6945. 97. 1261 1415 80.339 0.664 0.01 0.33 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 0 4 0 2 0 0 0 0 6 Nhkls 0 0 0 2 0 1 0 0 0 0 3 Rfactor 0.000 0.000 0.000 0.079 0.000 0.123 0.000 0.000 0.000 0.000 0.105 SDratio 0.00 0.00 0.00 3.25 0.00 10.04 0.00 0.00 0.00 0.00 6.38 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 2 2 0 0 0 Nhkl 0 1 0 1 1 0 0 0 Rfactor 0.000 0.100 0.000 0.123 0.063 0.000 0.000 0.000 SDratio 0.00 4.05 0.00 10.04 2.18 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 82 Phi 81.00 to 82.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -2 -2 -53 -279.2 -618.6 1005 927 17 63 1.0 0.0 4.9 -16.5 359.3 Background plane gradient too steep -2 -6 0 34 370.9 -2054.8 1140 990 252823 5962 1.4 0.0 -4.5 37.5 1118.3 Background plane gradient too steep Calculated detector error factor is 0.04 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.4 have been rejected as outliers in the determination of the detector error 1808 Spots measured on this image 322 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 235 909 179 175 127 89 54 19 21 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.7 0.6 0.6 0.6 0.9 0. 159. 165. 185. 212. 274. 439. 766. 1389. 4319. 0. 160. 166. 186. 209. 255. 398. 689. 1193. 4253. Maximum Intensity= 661013 Minimum Intensity= -486 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 21 21 34 42 41 52 51 60 322 59642 17661 10360 6203 2640 1191 720 222 7628 1311 268 222 205 211 190 161 145 263 42.1 52.3 37.4 26.7 11.6 5.5 4.1 1.5 16.9 Profile fitted partials: Number 57 137 152 172 208 234 260 266 1486 52902 11613 8138 3442 2284 1298 669 177 5003 1303 362 316 230 230 203 171 145 262 27.6 19.4 17.3 10.7 7.4 5.1 3.3 1.2 8.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 21 21 34 42 41 52 51 60 322 59384 17341 10128 6123 2672 1270 777 251 7587 1451 478 343 273 223 186 158 141 308 30.8 30.5 22.9 17.7 9.6 5.4 4.2 1.7 11.8 Summation integration partials Number 57 137 152 172 208 234 260 266 1486 52866 11486 7972 3460 2452 1389 749 209 5033 1303 362 316 230 230 203 171 145 262 27.8 19.4 17.1 10.9 8.1 5.5 3.7 1.4 8.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 389 587 818 3090 4157 5763 5126 SIGMA(IMEAN) 173 177 191 272 601 495 367 NUMBER 195 107 89 69 114 131 102 %age recorded 60 70 80 90 100 FULL IMEAN 4377 2551 6201 8099 12206 7587 SIGMA(IMEAN) 373 227 413 609 1245 766 NUMBER 114 102 99 125 239 322 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 931339 200 39 42 21 22 29 17 2 3 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.3 for PARTIALS 4.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.036 -0.036 3 -0.028 -0.014 0 0.000 0.000 0 0.000 0.000 30 0.013 0.002 35 -0.006 -0.015 0 0.000 0.000 0 0.000 0.000 28 0.014 0.003 37 -0.006 0.012 0 0.000 0.000 0 0.000 0.000 7 0.000 -0.014 1 0.036 -0.041 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 3 1797 Reflections written to MTZ file with batch number 82 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 20 4 0 0 0 0 0 0 26 Nhkls 0 1 10 2 0 0 0 0 0 0 13 Rfactor 0.000-0.692 0.217 0.065 0.000 0.000 0.000 0.000 0.000 0.000 0.129 SDratio 0.00 0.37 0.75 2.19 0.00 0.00 0.00 0.00 0.00 0.00 1.09 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 4 4 2 4 8 Nhkl 0 1 1 2 2 1 2 4 Rfactor 0.000 0.044 0.048 0.115 0.399 0.255 0.095 0.736 SDratio 0.00 2.34 0.62 1.54 0.54 1.31 0.40 0.74 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 83 Phi 82.00 to 83.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 0 -4 0 -887.9 249.9 924 868 5864 680 1.1 4.8 -4.4 -29.9 831.7 Poor profile fit, gradient too steep -2 -6 0 34 370.9 -2054.9 1140 991 98031 2341 1.3 0.0 -0.3 40.9 1132.8 Background plane gradient too steep -1 -9 -4 -13 -334.4 -2854.5 1216 922 3054 146 1.3 0.0 -0.1 -44.2 1063.2 Background plane gradient too steep Calculated detector error factor is 0.04 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1724 Spots measured on this image 299 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 189 816 183 199 155 91 50 23 16 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 0.7 0.6 0.9 1.0 200. 158. 166. 191. 210. 269. 418. 754. 1350. 5987. 200. 159. 167. 191. 207. 261. 375. 643. 1306. 5919. Maximum Intensity= 749788 Minimum Intensity= -456 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 28 29 36 49 34 45 61 299 110998 15801 12103 5920 2859 1308 929 251 10486 2571 275 231 206 219 200 172 145 333 37.5 49.2 46.5 26.3 13.2 6.4 4.8 1.8 18.4 Profile fitted partials: Number 58 126 155 170 217 221 230 248 1425 49847 11659 6682 4320 2435 1466 814 187 5064 1234 356 275 248 234 208 173 147 262 25.7 22.6 17.8 13.0 7.4 5.4 3.9 1.2 9.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 28 29 36 49 34 45 61 299 110787 15409 11740 5871 2999 1400 1003 323 10455 2655 446 377 263 220 196 173 141 374 30.7 28.1 27.1 18.6 12.4 6.8 4.7 2.3 13.2 Summation integration partials Number 58 126 155 170 217 221 230 248 1425 49783 11511 6556 4284 2537 1680 893 216 5097 1234 356 275 248 234 208 173 147 262 25.8 22.5 17.6 13.0 7.7 6.1 4.3 1.4 9.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 347 747 1074 2588 2805 2397 2338 SIGMA(IMEAN) 169 176 181 250 308 222 246 NUMBER 185 82 88 75 100 114 92 %age recorded 60 70 80 90 100 FULL IMEAN 8203 6827 9681 12687 7889 10455 SIGMA(IMEAN) 699 430 644 1281 903 1298 NUMBER 107 105 90 117 270 299 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1131241 201 41 32 16 23 27 16 6 4 3 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.0 for PARTIALS 4.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 -0.042 -0.007 1 0.000 -0.026 0 0.000 0.000 0 0.000 0.000 36 0.005 -0.009 31 -0.018 0.006 0 0.000 0.000 0 0.000 0.000 40 -0.009 -0.003 33 -0.031 -0.004 0 0.000 0.000 0 0.000 0.000 2 -0.030 -0.005 2 0.019 -0.012 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 5 1711 Reflections written to MTZ file with batch number 83 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 2 0 0 0 0 4 Nhkls 0 0 1 0 0 1 0 0 0 0 2 Rfactor 0.000 0.000 0.061 0.000 0.000 0.008 0.000 0.000 0.000 0.000 0.017 SDratio 0.00 0.00 1.66 0.00 0.00 0.53 0.00 0.00 0.00 0.00 1.24 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 2 0 0 0 0 0 Nhkl 1 0 1 0 0 0 0 0 Rfactor 0.008 0.000 0.061 0.000 0.000 0.000 0.000 0.000 SDratio 0.53 0.00 1.66 0.00 0.00 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 84 Phi 83.00 to 84.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -6 0 -6 370.5 -2055.2 1140 990 2884 144 1.3 0.0 -2.1 38.5 1105.1 Background plane gradient too steep Calculated detector error factor is 0.04 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.4 have been rejected as outliers in the determination of the detector error 1758 Spots measured on this image 289 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 222 849 201 191 120 81 55 27 11 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.7 0.6 0.7 0.8 0.7 206. 161. 166. 190. 211. 273. 426. 746. 1451. 4283. 206. 162. 167. 190. 209. 261. 400. 620. 1201. 3839. Maximum Intensity= 680065 Minimum Intensity= -514 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 23 29 44 31 47 53 47 289 34878 36495 11070 7444 3697 1445 651 228 7747 522 547 229 214 221 183 162 142 233 64.5 57.1 37.9 28.8 14.7 7.3 3.7 1.6 19.8 Profile fitted partials: Number 63 110 157 177 212 223 255 272 1469 37733 10471 6505 3299 2101 1799 598 184 4209 944 339 276 228 227 214 171 148 245 28.2 19.8 16.6 10.4 7.1 6.3 3.1 1.2 8.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 23 29 44 31 47 53 47 289 34458 35983 10711 7372 3828 1613 713 258 7695 852 918 365 299 238 184 158 136 306 36.3 34.5 21.5 19.0 12.8 7.6 4.0 1.8 13.3 Summation integration partials Number 63 110 157 177 212 223 255 272 1469 37630 10322 6375 3293 2208 1920 668 219 4231 944 339 276 228 227 214 171 148 245 28.3 19.8 16.4 10.5 7.5 6.8 3.5 1.4 8.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 421 396 1523 2710 2431 2790 5243 SIGMA(IMEAN) 172 173 227 311 232 241 564 NUMBER 203 96 69 74 109 118 95 %age recorded 60 70 80 90 100 FULL IMEAN 4174 8271 11581 6622 4990 7695 SIGMA(IMEAN) 320 606 1527 589 364 497 NUMBER 109 93 116 120 267 289 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 931243 261 28 30 23 26 25 23 5 0 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.9 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.015 0.007 5 -0.012 0.006 0 0.000 0.000 0 0.000 0.000 33 -0.006 -0.011 28 -0.005 0.000 0 0.000 0.000 0 0.000 0.000 31 -0.001 0.003 38 -0.005 0.002 0 0.000 0.000 0 0.000 0.000 2 -0.010 -0.011 3 0.010 -0.009 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1753 Reflections written to MTZ file with batch number 84 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 2 0 0 0 0 0 0 10 Nhkls 0 0 4 1 0 0 0 0 0 0 5 Rfactor 0.000 0.000 0.093 0.009 0.000 0.000 0.000 0.000 0.000 0.000 0.042 SDratio 0.00 0.00 0.78 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.70 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 0 0 2 2 2 Nhkl 0 0 2 0 0 1 1 1 Rfactor 0.000 0.000 0.082 0.000 0.000 0.009 0.128 0.116 SDratio 0.00 0.00 1.04 0.00 0.00 0.23 0.46 0.18 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1768 Reflections generated: 308 Fully recorded 1460 Partials 36 Overlapped reflections 40 Too wide in phi Number of partials extending over 2 to 4 images 1182 143 41 THERE ARE 1895 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1816 Reflections generated: 297 Fully recorded 1519 Partials 20 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1248 136 44 THERE ARE 1959 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_085.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_085.osc Filename: ../images/original/mpr17_085.osc ************************************************ Processing Image 85 Phi 84.00 to 85.00 ************************************************ 1816 Reflections generated: 297 Fully recorded 1519 Partials 20 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1248 136 44 THERE ARE 1959 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 288 Fulls and partials to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9862 147.93 1.0334 10 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0080 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.01 CCOM: 0.0103 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 255 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.004 0.001mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-1-0-0-0-0-1-0*1-0*1-0-1-0-0-0-0-0-0 -0-0-0-0-1-1*1*1*1*2*1*1*1-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-1-1*1 2 4 7 9 8 5 3*1*1-0-0-0-0 -0-0-0-1-1 2 4 9 F J H A 4 2*1*1-0-1-0 -1-0-0-0*1 2 6 E O U P F 6 2*1-0-0-0-0 -0-0-1-1*1 3 7 G T Z T H 7 2-1-0-0-0-0 -0-0-0-1*1 2 7 F Q U P E 5 2-1-0-0-0-0 -0-0-0-1-1 2 5 A I J G 9 4 1-1-0-0-0-0 -0-0-0-0-1*1 3 5 9 8 7 4 2*1-1-0-0-0-0 -0-0-0-0-0*1*2 2 3 3 3 2*1-0-1-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1-1-1-1-1-0-0-0-0-0 -1-0-0-0-0-0-0-0-0-1-0-1-1-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-0-0-0-0-0-0*1-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.082mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9866 147.99 1.0329 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: 0.00 CCOM: 0.0125 MAX. No. of Active Reflections= 36 1749 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509580 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.06 0.02 0.00 Reciprocal cell dimensions: 0.019168 0.019168 0.011993 90.00 90.00 60.00 Total number of reflections = 883 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00040747 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.013 0.009 -0.029 0.019170 0.011997 Shifts 0.000 0.003 0.000000 -0.000001 New 0.013 0.008 -0.026 0.019170 0.011996 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.483 Shifts 0.000 New 0.483 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.050 0.013 -0.025 Mosaic spread New 0.483 S.D. 0.007 Reciprocal cell parameters 0.019170 0.019170 0.011996 90.000 90.000 60.000 Real cell parameters 92.870 92.870 128.522 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009798 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006534 0.534555 -0.646246 0.544629 0.012874 0.018324 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_086.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_086.osc Filename: ../images/original/mpr17_086.osc ************************************************ Processing Image 86 Phi 85.00 to 86.00 ************************************************ 1780 Reflections generated: 301 Fully recorded 1479 Partials 16 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1211 142 36 THERE ARE 1926 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 271 Fulls and partials to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9863 147.95 1.0330 13 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0052 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.95 1.0329 13 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0066 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.48 97.02 0.9864 147.96 1.0329 12 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0065 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.011 0.015mm Background residual= 0.6 (peak scaled to 255) -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-1-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 3 5 9 9 8 4 2*1*1-0-0-0-0 -0-0-0-1*1 2 5 B I K H 8 4 2*1-0-0-0-0 -0-0-0-0*1 2 6 G Q V Q D 5 2*1-1-0-0-0 -0-0-0-0*1 2 7 I U Z T G 5 2*1-0-0-0-0 -0-0-0*1*1 2 6 F O T N E 5 2*1-0-0-0-0 -0-0-0-0*1 2 4 8 E H D 8 3 1*1-0-0-0-0 -0-0-0-0-1*1 2 4 6 7 5 3 2*1*1-0-0-0-0 -0-0-0-1-0*1*1 1 2 2 2 1*1*1-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*1-1*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.047mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0332 14 -8 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: -0.0055 MAX. No. of Active Reflections= 38 1713 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.508770 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.05 0.01 -0.02 Reciprocal cell dimensions: 0.019170 0.019170 0.011996 90.00 90.00 60.00 Total number of reflections = 875 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 30 Sum of (RO-RC)/D*)**2 = 0.00047535 Rms Resid = 0.043 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 0.002 0.019 0.019171 0.012000 Shifts 0.000 0.000 0.000000 0.000000 New -0.006 0.002 0.019 0.019171 0.012000 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.495 Shifts 0.000 New 0.495 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.048 0.018 -0.006 Mosaic spread New 0.495 S.D. 0.007 Reciprocal cell parameters 0.019171 0.019171 0.012000 90.000 90.000 60.000 Real cell parameters 92.863 92.863 128.486 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009836 -0.000536 0.009801 -0.513055 0.263947 0.816764 0.010248 -0.005605 0.006535 0.534555 -0.646246 0.544629 0.012875 0.018326 0.002286 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_087.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_087.osc Filename: ../images/original/mpr17_087.osc ************************************************ Processing Image 87 Phi 86.00 to 87.00 ************************************************ 1804 Reflections generated: 314 Fully recorded 1490 Partials 24 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1214 140 42 THERE ARE 1950 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured 3 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0328 11 -10 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.03 CCOM: -0.0026 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9863 147.95 1.0327 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0041 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.04 0.9864 147.96 1.0326 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0024 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.005 0.013mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-0-0-1-1-1-0-1-1-0*0-0-0-0 -0-0-0-0-1-1-0*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-1-0-1*1*1*1*2*1*1*1-1-1-0-0-1-0 -0-0-0-0-0*1*1 2 3 4 3 2*1*1-0-0-0-0-0 -0-0-0*1-1*1 2 5 8 A 8 5 3*1-1-0-0-1-0 -0-0-0-1*1 2 4 A G K I A 5 2*1-1-0-0-0 -0-0-0-0*1 2 6 E P V R G 6 2*1-0-0-0-0 -0-1-0-1*1 2 6 G S Z V I 7 2*1-0-0-1-0 -0-1-1-1*1 2 5 D O U Q F 6 2-1-0-0-0-0 -0-0-1*1*1 2 4 9 E I F 9 4 1-1-0-0-0*0 -0-0-1*1*1*1 2 4 6 8 6 4 2*1-1-0-0-1-0 -0-0-0-1-1*1*1 2 3 3 2 1*1-1-1-0-0-0-0 -0-0-0-0*1*1*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-1-1-0-1-1-1-1-0-1-0-0-0-0-0 -0-0*0-0-0-1-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9862 147.93 1.0330 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.02 CCOM: -0.0011 MAX. No. of Active Reflections= 37 1734 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509861 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.05 0.02 -0.01 Reciprocal cell dimensions: 0.019171 0.019171 0.012000 90.00 90.00 60.00 Total number of reflections = 883 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.13 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00046141 Rms Resid = 0.042 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.006 -0.007 0.019173 0.011998 Shifts 0.000 0.001 0.000000 0.000000 New -0.001 0.006 -0.006 0.019174 0.011998 S.D. 0.004 0.006 0.000004 0.000002 Mosaic spread Old 0.492 Shifts 0.000 New 0.492 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.042 0.020 -0.011 Mosaic spread New 0.492 S.D. 0.007 Reciprocal cell parameters 0.019174 0.019174 0.011998 90.000 90.000 60.000 Real cell parameters 92.852 92.852 128.506 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009799 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006534 0.534555 -0.646246 0.544629 0.012877 0.018328 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_088.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_088.osc Filename: ../images/original/mpr17_088.osc ************************************************ Processing Image 88 Phi 87.00 to 88.00 ************************************************ 1833 Reflections generated: 292 Fully recorded 1541 Partials 20 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1262 143 42 THERE ARE 1966 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 274 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.01 0.9862 147.93 1.0331 14 -7 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0017 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0014 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9864 147.95 1.0330 14 -9 Refined Fiducial constants (mm and degrees) CCX: 0.00 CCY: -0.02 CCOM: 0.0013 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 0.004mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*1*1-0*0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1*1-0-0-0-0-0*0 *0-0-0-0-0*1*1 2 2 4 2 2*1*0-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 9 7 5 2*1-0-0-0-0-0 -0-0-0*1*1 2 4 B F K F A 4 2*0-0-0-0-0 -0-0-0*0*1 2 6 G O V P F 6 2*1-0-0-0-0 -0-0-0*1*1 3 8 I T Z T H 6 2*1-0-0-0-0 -0-0-0*0*1 3 7 G Q T P E 6 2*1-0-0-0-0 -0-0-0-0*1 2 5 A H H F 8 4 1*1-0-0*0-0 -0-0-0-0*1*1 3 5 8 7 7 4 2*1*1-0-0-0-0 -0-0-0-0*0*1*1 2 3 3 3 1*1*1-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.059mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.03 0.9863 147.94 1.0331 14 -10 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: 0.00 CCOM: -0.0025 MAX. No. of Active Reflections= 35 1765 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510522 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.02 -0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.011998 90.00 90.00 60.00 Total number of reflections = 884 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00035500 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 -0.006 0.006 0.019173 0.011995 Shifts 0.000 -0.001 -0.000001 0.000000 New -0.002 -0.006 0.005 0.019172 0.011994 S.D. 0.004 0.006 0.000003 0.000002 Mosaic spread Old 0.479 Shifts -0.001 New 0.478 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.049 0.022 -0.006 Mosaic spread New 0.478 S.D. 0.006 Reciprocal cell parameters 0.019172 0.019172 0.011994 90.000 90.000 60.000 Real cell parameters 92.859 92.859 128.543 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009836 -0.000536 0.009797 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006533 0.534555 -0.646246 0.544629 0.012876 0.018327 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_089.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_089.osc Filename: ../images/original/mpr17_089.osc ************************************************ Processing Image 89 Phi 88.00 to 89.00 ************************************************ 1838 Reflections generated: 276 Fully recorded 1562 Partials 20 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1272 144 51 THERE ARE 1969 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 280 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.95 0.9860 147.91 1.0334 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0109 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0024 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0007 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9862 147.93 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.05 CCOM: -0.0006 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.002 -0.033mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0*1-0*1-1-1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0*1-0-0-0-0 -0-0-0-0-0-1*1 2 2 2 2 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 2 3 5 6 5 4 2*1*1-0-0-0-0 -0-0-0-0*1 1 3 8 C F B 8 3 1*1-0-0-0-0 -0-0-0*1*1 2 5 D L R M E 5 2*1-0-0-0-0 -0-0-1*1*1 3 7 G S Z V I 7 2*1-0-0-0-0 -0-0-0-1*1 2 7 G S X U H 7 2*1-0-0-0-0 -0-0-0-0*1 2 5 B L N L C 5 2*1-0-0-0-0 -0-0-0-0*1*1 3 6 B B B 5 3*1-1-0-0-0-0 -0-0-0-0-0*1*2 2 4 4 4 2*1-1-0-0-0-0-0 -0-0-0-0-0-1*1*1*2*2*2-1*1-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1-1*1-0-0-0-0*0-0 -0-0-0-0-0-0-0*1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9862 147.93 1.0331 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0010 MAX. No. of Active Reflections= 38 1772 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509663 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.05 0.02 -0.01 Reciprocal cell dimensions: 0.019172 0.019172 0.011994 90.00 90.00 60.00 Total number of reflections = 914 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 51 Sum of (RO-RC)/D*)**2 = 0.00038270 Rms Resid = 0.038 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.001 0.004 0.014 0.019175 0.011993 Shifts 0.001 0.001 -0.000001 -0.000001 New 0.001 0.005 0.014 0.019174 0.011992 S.D. 0.004 0.006 0.000003 0.000002 Mosaic spread Old 0.483 Shifts 0.000 New 0.483 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.044 0.021 0.008 Mosaic spread New 0.483 S.D. 0.006 Reciprocal cell parameters 0.019174 0.019174 0.011992 90.000 90.000 60.000 Real cell parameters 92.849 92.849 128.567 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009795 -0.513055 0.263947 0.816764 0.010250 -0.005606 0.006531 0.534555 -0.646246 0.544629 0.012877 0.018328 0.002284 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_090.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_090.osc Filename: ../images/original/mpr17_090.osc ************************************************ Processing Image 90 Phi 89.00 to 90.00 ************************************************ 1845 Reflections generated: 319 Fully recorded 1526 Partials 28 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1216 152 53 THERE ARE 1986 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9862 147.93 1.0333 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.03 CCOM: -0.0006 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0001 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9863 147.94 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: 0.0003 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 0.003mm Background residual= 0.9 (peak scaled to 255) -1-0-1-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-1-0-0-1-0-0-0-0 -0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-1-0-1-0-0-0 -0-0-0-0-0-1-1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0*1*1*1 2 3 3 3 2*1-1-0-0-1-0-0 -1-0-0*1*1*1 2 4 8 8 8 5 2*1-1-0-0-0-0 -1-0-0-1*1 2 4 9 H H H 9 5 2-1-0-0-0-0 -0-1-1-0-1 2 6 D Q T S E 6 2*1-0-0-0-0 -0-0-0-1*1 2 6 G S Z V I 7 2*1-0-0-0-0 -0-0-1-1*1 2 6 E N W O G 6 2*1-0-0-0-0 -0-0-1*1*1 2 3 A F K E A 4 1-1-1-0-0-0 -0-0-0-1*1*1 2 5 7 9 6 5 2*1-0-1-0-0-0 -0-0-0-0-1*1*1 2 3 3 2 2*1-1-1-0-0-0-0 -0-0-1-1-0-1*1*1*1*1*1*1-0-1-0-0-0-0-0 -0-1-0-0-0-0-1-1-1*1-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9861 147.91 1.0336 14 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.02 CCOM: -0.0026 MAX. No. of Active Reflections= 37 1764 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509441 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.02 0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.011992 90.00 90.00 60.00 Total number of reflections = 919 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00041996 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 -0.001 -0.016 0.019175 0.011996 Shifts 0.000 0.003 0.000000 -0.000001 New -0.003 -0.001 -0.013 0.019174 0.011995 S.D. 0.004 0.006 0.000003 0.000002 Mosaic spread Old 0.486 Shifts -0.001 New 0.486 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.045 0.024 -0.005 Mosaic spread New 0.486 S.D. 0.007 Reciprocal cell parameters 0.019174 0.019174 0.011995 90.000 90.000 60.000 Real cell parameters 92.848 92.848 128.535 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009797 -0.513055 0.263947 0.816764 0.010250 -0.005606 0.006533 0.534555 -0.646246 0.544629 0.012877 0.018329 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_091.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_091.osc Filename: ../images/original/mpr17_091.osc ************************************************ Processing Image 91 Phi 90.00 to 91.00 ************************************************ 1814 Reflections generated: 287 Fully recorded 1527 Partials 30 Overlapped reflections 59 Too wide in phi Number of partials extending over 2 to 4 images 1223 150 46 THERE ARE 1939 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 271 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9861 147.92 1.0336 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0024 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -6 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: 0.0093 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9862 147.93 1.0335 10 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0089 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 0.015mm Background residual= 1.4 (peak scaled to 255) -1-0-0-1-1-1-0-0-1-0-1-1-0-1-1-1-0-0-0 -0-0-0-1-1-0-1-1-1-1-1-1-0-1-0-0-1-0-0 -1-0-1-0*0-1-1-1-1-0-1-1-0-1-0-0-0-0-0 -1-1-1-1-0-0-1*1-1-1-1-1-0-1-1-0-0-1-0 -1-0-1-1-1-0-1*1*2*2*1*1*1-1-1-1-1-1-1 -0-1-1-0-1-1*2 3 4 4 4 3*2*1-1-1-1-1-0 -1-1-0-1-1*2 3 6 A A 9 6 3*2-0-1-1-1-0 -0-1-1-1-1 2 5 B I K I A 5 2-1-1*1-1-0 -0-1-1-1*1 3 7 G R V S F 7 3-1-1-1-0-0 -1-1-1-1*1 3 8 I U Z V I 7 3*1-1-1-0-0 -0-1-1-1*1 3 6 F P U P F 6 2-1-1-1-0-1 -0-1-1-1-1 2 4 9 F I F 9 3 2-1-1-0-0-0 -1-1-1-1-1*1 2 5 7 8 6 5 2*1-1-1-0-1-0 -1-1-1-1-1*1*2 2 3 3 2 2*1-1-0-0-0-1-0 -0-1-1-1-1*1-1*1*1*2*1*1-0-1-1-1-1-1-0 -1-0-1-1-1-1-1-1-1*1-1-1-0-1-0-0-0-0-0 *0-0-0-0-0-1-1-1-1-1-1-1-0-1-0-0-0-0-0 -0-0-0-0-0-1-1-1-0-1-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-0-1-1-0-0-0-0-0-0-0-1-1 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.97 1.0331 12 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0062 MAX. No. of Active Reflections= 37 1725 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509504 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.02 -0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.011995 90.00 90.00 60.00 Total number of reflections = 924 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 36 Sum of (RO-RC)/D*)**2 = 0.00044712 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.006 0.007 -0.010 0.019169 0.011997 Shifts 0.000 0.001 0.000000 -0.000001 New 0.006 0.007 -0.008 0.019169 0.011996 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.488 Shifts -0.001 New 0.487 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.038 0.018 -0.014 Mosaic spread New 0.487 S.D. 0.007 Reciprocal cell parameters 0.019169 0.019169 0.011996 90.000 90.000 60.000 Real cell parameters 92.877 92.877 128.528 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009798 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006533 0.534555 -0.646246 0.544629 0.012873 0.018323 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_092.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_092.osc Filename: ../images/original/mpr17_092.osc ************************************************ Processing Image 92 Phi 91.00 to 92.00 ************************************************ 1873 Reflections generated: 311 Fully recorded 1562 Partials 26 Overlapped reflections 58 Too wide in phi Number of partials extending over 2 to 4 images 1247 152 57 THERE ARE 1987 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 286 Fulls and partials to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9865 147.97 1.0331 14 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0059 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.028mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9866 147.99 1.0330 16 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0077 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9866 147.98 1.0330 17 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0073 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.000 0.012mm Background residual= 1.5 (peak scaled to 255) -1-0-0-0-1-0-1-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-1-1-1-0-0-0-1-0-0-1-0-1-0 -0-0-0-0-1-1-1-1-1-1-1-1-1-0-0-0-1-1-0 -0-0-0-1-1-1-1-1*1*1-1-1-1-0-0-0-1-0-0 -0-0-1-1-1-1*1*2*2*2*1*1*1-1-1-0-0-0-0 -0-0-0-1-1*1*2 3 4 5 4 3*1*1-0-1-0-0-0 -1-0-0-1-1*2 3 7 9 B 8 6 3*2-1-0-0-0-0 -1-0-1-1-1 2 5 C H N H C 5 2-1-1-0-1-0 -0-1-1-1*1 3 7 G P X Q G 7 3*1-1-1-0-1 -0-1-1*1*2 3 8 I S Z U I 8 3*1*1-0-0-0 -1-1-1-1*1 3 6 E O S Q F 7 3*1-1-0-1-0 -0*1-1-1*1 2 5 9 G H G 9 5 2*1-0-1-0-0 -0-1-1-1*1*2 3 5 7 8 8 4 3*1-1-1-1-1-0 -1-1-1-1-0*1*2 2 3 3 3 2*1*1-0-0-0-0-1 -1-0-1-1-1-1-1*1*2*2*2*1*1-1-0-0-0-1-0 -0-1-0-1*1-1-1-1-1*1-0-1-1-1-0-0-0-0-0 -0-1-0-0-1-1-0-1-0-1-0-0-0-1-0*1-0-0-0 -0-0-0-1-0-0-0-0-0-1-0-0-0-0-0-1-0-0-0 -0-0-0-1-1-0-0-1-0-1-1-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.052mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9862 147.93 1.0332 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.01 CCOM: -0.0008 MAX. No. of Active Reflections= 38 1788 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509691 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.02 -0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011996 90.00 90.00 60.00 Total number of reflections = 956 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 41 Sum of (RO-RC)/D*)**2 = 0.00043041 Rms Resid = 0.039 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.001 0.000 0.019171 0.011997 Shifts 0.001 0.000 -0.000001 0.000000 New -0.001 0.002 0.000 0.019170 0.011997 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.483 Shifts -0.001 New 0.481 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.036 0.018 -0.013 Mosaic spread New 0.481 S.D. 0.006 Reciprocal cell parameters 0.019170 0.019170 0.011997 90.000 90.000 60.000 Real cell parameters 92.868 92.868 128.518 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009799 -0.513055 0.263947 0.816764 0.010248 -0.005605 0.006534 0.534555 -0.646246 0.544629 0.012875 0.018325 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_093.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_093.osc Filename: ../images/original/mpr17_093.osc ************************************************ Processing Image 93 Phi 92.00 to 93.00 ************************************************ 1813 Reflections generated: 297 Fully recorded 1516 Partials 26 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1213 151 50 THERE ARE 1938 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 281 Fulls and partials to be measured Final rms residual: 0.027mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9860 147.90 1.0334 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9861 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: 0.0000 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.029mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9860 147.91 1.0332 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0003 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.009 0.007mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-1-0*0-0-0-0-0-0 -0-0-0-0-0-1-1-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1-0-0-0-0-0-0*1-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-1-0-0*1*1*1*2*1*1*1*1*1-0-0-0-0-0 -0-0-1-1*1*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -1-0-0-1*1*1 3 5 9 9 8 5 2*1-0-0-0-0-0 -0-0-0*1*1 2 5 B I J I 9 4 2*1-0-0-0-0 -0-0-0-1*1 2 7 G R U Q E 6 2*1-0-0-0-0 -0-0-0-1*1 2 7 I U Z U G 6 2*1-0-0-0-0 -0-0-0*1*1 2 6 G P U O F 5 2*1-0-0-0-0 -0-0*1*1*1 2 4 A F J E 9 3 1*1-1-0-0-0 -0-0-0-0*1*1 3 5 7 9 6 4 2*1-0-0-0-0-0 -0-0-0-1*1*1*1 2 3 3 2 2*1*1-0-0-0-0-0 -0-0-0-0-1-1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-1-0-1*1*1*1-1*1-0-0-0*0-0-0 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9865 147.97 1.0329 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.03 CCOM: -0.0061 MAX. No. of Active Reflections= 39 1730 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509254 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.02 -0.01 Reciprocal cell dimensions: 0.019170 0.019170 0.011997 90.00 90.00 60.00 Total number of reflections = 969 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00047871 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 0.001 0.002 0.019169 0.011996 Shifts 0.000 -0.001 0.000000 0.000000 New -0.006 0.001 0.001 0.019169 0.011996 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.490 Shifts 0.001 New 0.491 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.035 0.024 -0.012 Mosaic spread New 0.491 S.D. 0.007 Reciprocal cell parameters 0.019169 0.019169 0.011996 90.000 90.000 60.000 Real cell parameters 92.876 92.876 128.529 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009798 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006533 0.534555 -0.646246 0.544629 0.012873 0.018323 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_094.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_094.osc Filename: ../images/original/mpr17_094.osc ************************************************ Processing Image 94 Phi 93.00 to 94.00 ************************************************ 1817 Reflections generated: 308 Fully recorded 1509 Partials 26 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1214 155 41 THERE ARE 1962 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 302 Fulls and partials to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9863 147.95 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0043 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.99 0.9863 147.95 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0025 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 97.00 0.9864 147.96 1.0330 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.04 CCOM: -0.0021 25 Fulls to be measured 25 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.009 0.009mm Background residual= 0.4 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0*0*0*0*0*0*0-0*0-0-0-0-0-0*0 -0-0-0-0-0*0*0*1*1*1*1*1*0*0-0-0-0-0-0 -0-0-0-0-0*0*1 2 3 3 3 2*1*0-0-0-0-0-0 -0-0-0-0*0*1 2 4 8 8 7 4 2*1*0-0-0-0-0 -0-0-0*0*1 1 4 9 H J G 8 4 1*0-0-0-0-0 -0-0-0*0*1 2 6 F Q V Q D 5 2*1*0-0-0-0 -0-0-0*0*1 2 7 H U Z T F 6 2*1-0-0-0-0 -0-0-0*0*1 2 6 F P T N D 5 1*1-0-0-0-0 -0-0-0*0*1 1 4 9 F H D 7 3 1*0-0-0-0-0 -0-0-0-0*0*1 2 4 6 7 5 3 1*1*0-0-0-0-0 -0-0-0-0*0*1*1 2 2 2 2 1*1*0*0-0-0-0-0 -0-0-0-0-0*0*0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0*0*0*0*0*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 Refinement using reflections over entire image Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0333 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0067 MAX. No. of Active Reflections= 37 1734 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.509853 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.02 -0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011996 90.00 90.00 60.00 Total number of reflections = 980 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00046520 Rms Resid = 0.040 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 -0.003 0.010 0.019170 0.011995 Shifts 0.000 0.000 0.000000 0.000000 New -0.007 -0.003 0.010 0.019170 0.011995 S.D. 0.004 0.007 0.000003 0.000002 Mosaic spread Old 0.491 Shifts 0.000 New 0.491 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.038 0.031 -0.001 Mosaic spread New 0.491 S.D. 0.007 Reciprocal cell parameters 0.019170 0.019170 0.011995 90.000 90.000 60.000 Real cell parameters 92.872 92.872 128.540 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009797 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006533 0.534555 -0.646246 0.544629 0.012874 0.018324 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_095.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_095.osc Filename: ../images/original/mpr17_095.osc ************************************************ Processing Image 95 Phi 94.00 to 95.00 ************************************************ 1830 Reflections generated: 299 Fully recorded 1531 Partials 44 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1213 157 48 THERE ARE 1963 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 268 Fulls and partials to be measured Final rms residual: 0.030mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9866 147.99 1.0331 14 -16 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0016 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9866 148.00 1.0332 13 -16 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0024 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9867 148.00 1.0331 14 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0030 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.004 0.002mm Background residual= 1.6 (peak scaled to 255) -1-1-0-1-1-1-1-1-1-1-0-1-1-0-0-0-0-0-0 -0-0-1-0-1-0-1-0-1-1-0-0-0-1-0-0-0-0-0 -1-0-1-0-0-0-1-1-1-1-1-0-0-1-0-0-0-0-0 -0-1-0-1-1-1-1-1-1-1-1-1-1-1-0-0-0-0-0 -0-0-0-1-1-1-1*1*2*2*2-1-1-1-1-0-0-0-0 -0-1-1-1-1-1*2 3 4 4 4 3*2-1-1-0-1-0-0 -1-0-1-1-1*2 2 5 9 A 9 5 4*2-1-0-0-0-0 -1-0-1-1*1 2 5 A I K I B 6 2*1-1-1-0-1 -1-1-1-1*2 3 7 E Q U R H 8 3*1-1-1-0-1 -0-1-1-1*2 3 7 G S Z U J 9 3*2-1-1-0-1 -1-1-1-1*1 3 7 F P U P H 8 3-1-1-1-0-1 -1-1-1-1*1 3 6 B G J G A 5 2*1-1-0-0-0 -0-0-1-1-1*2 4 6 9 9 8 5 3*2*1-1-0-0-1 -1-0-1-1-1*1*2 3 4 4 3 2*1*1-1-0-1-0-0 -1-0-1-1*1-1*1*2*2*2*2-1-1-1-1-0-1-0-1 -1-0-0-1-1-0*1*1*1-1*1-1-1-0-0-0-1-0-1 -0-0-0-1-0-1-1-1-1-1-1-0-1-1-0-0-0-0-0 -0-0-1-1-0-1-1-1-1-0-1-1-1-0-1-0-0-0-0 *0-1-1-0-1-0-0-0-1-1-1-0-1-1-1-0-0-1-0 Refinement using reflections over entire image Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9867 148.01 1.0328 15 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0017 MAX. No. of Active Reflections= 37 1735 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510463 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.04 0.03 0.00 Reciprocal cell dimensions: 0.019170 0.019170 0.011995 90.00 90.00 60.00 Total number of reflections = 938 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 43 Sum of (RO-RC)/D*)**2 = 0.00045755 Rms Resid = 0.041 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.005 -0.009 0.019169 0.011995 Shifts 0.000 0.000 0.000000 0.000000 New -0.002 0.005 -0.009 0.019169 0.011995 S.D. 0.004 0.007 0.000003 0.000003 Mosaic spread Old 0.501 Shifts 0.000 New 0.501 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.032 0.033 -0.011 Mosaic spread New 0.501 S.D. 0.007 Reciprocal cell parameters 0.019169 0.019169 0.011995 90.000 90.000 60.000 Real cell parameters 92.877 92.877 128.538 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009835 -0.000536 0.009797 -0.513055 0.263947 0.816764 0.010247 -0.005605 0.006533 0.534555 -0.646246 0.544629 0.012873 0.018323 0.002285 0.671584 0.716029 0.190463 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_096.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_096.osc Filename: ../images/original/mpr17_096.osc ************************************************ Processing Image 96 Phi 95.00 to 96.00 ************************************************ 1816 Reflections generated: 309 Fully recorded 1507 Partials 24 Overlapped reflections 43 Too wide in phi Number of partials extending over 2 to 4 images 1208 161 48 THERE ARE 1955 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured Final rms residual: 0.052mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9865 147.98 1.0330 15 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0069 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.01 1.0327 15 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.072mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9868 148.02 1.0327 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0105 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.012 -0.001mm Background residual= 0.6 (peak scaled to 255) -0-0*0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0*0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0*0-0*1-0*0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 9 6 5 2*1*0-0-0-0-0 -0-0-0*0*1 2 5 A F K D 9 3 2*1-0-0-0-0 -0-0-0*0*1 2 7 F P V O E 5 2*1-0-0-0-0 -0-0-0*1*1 3 8 I U Z U G 6 2*1-0-0-0-0 -0-0-0-0*1 2 7 F R U Q D 5 1*1-0-0-0-0 -0-0-0*1*1 2 5 A I I G 8 3 1*0-0-0-0-0 -0-0-0-0*1*1 2 5 8 8 7 3 2*1-0-0-0-0-0 -0-0-0-0*0*1*1 2 3 3 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*1*1*1*1-0-0-0-0-0*0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.079mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9866 148.00 1.0332 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.04 CCOM: 0.0049 MAX. No. of Active Reflections= 41 1749 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.512064 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.03 0.03 -0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011995 90.00 90.00 60.00 Total number of reflections = 936 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00042658 Rms Resid = 0.039 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 0.003 0.000 0.019172 0.011997 Shifts 0.000 0.001 0.000000 0.000000 New 0.005 0.003 0.000 0.019172 0.011997 S.D. 0.004 0.007 0.000003 0.000003 Mosaic spread Old 0.496 Shifts -0.001 New 0.495 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.029 0.028 -0.010 Mosaic spread New 0.495 S.D. 0.007 Reciprocal cell parameters 0.019172 0.019172 0.011997 90.000 90.000 60.000 Real cell parameters 92.861 92.861 128.521 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009836 -0.000536 0.009798 -0.513055 0.263947 0.816764 0.010248 -0.005606 0.006534 0.534555 -0.646246 0.544629 0.012876 0.018326 0.002285 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1822 Reflections generated: 287 Fully recorded 1535 Partials 30 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1257 139 41 THERE ARE 1964 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 85 Phi 84.00 to 85.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 4.9 0.000 0.000 764 2.54 2.06 1908.1 20.4 100 2 614 0.973 2 6 63 63 136 21 19 2.3 0.014 -0.011 1173 0.33 -0.64 1898.3 11.7 14 0 602 0.984 3 6 63 136 193 21 21 3.5 0.015 -0.015 678 1.60 -2.62 1830.3 11.4 0 1 850 0.980 4 63 136 6 63 19 21 1.9 -0.005 0.006 2506 -0.15 0.38 1859.8 7.7 14 21865 0.989 5 63 136 63 136 19 19 0.8 0.003 -0.005 1997 -0.52 0.25 1566.0 6.8 0 99 339 1.000 6 63 136 136 193 19 21 1.8 -0.003 -0.009 2613 -0.09 -0.86 1880.8 10.8 0 71789 0.997 7 136 193 6 63 21 21 2.9 -0.001 0.006 665 -2.16 2.32 1760.2 9.1 52 0 826 0.973 8 136 193 63 136 21 19 2.1 -0.009 -0.004 1222 -0.08 0.43 1887.2 7.1 0 0 631 0.985 9 136 193 136 193 21 21 3.1 -0.015 -0.001 751 -2.72 -2.29 1830.4 22.0 0 2 745 0.978 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 764 RMSBG 4.9 Profile factor 0.52 -]-0*1*0*0*1*1*1*1*2*2*1*1*0-0-0-0-0-]-0-] -]-0*0*0*0*1*1*2*2*2*2*1*1-0-0-0-0-0-0-]-] -]-0*0*0*1*1*1*2*3*3*2*1*1-0-0-0-0-0-0-]-] -]-0-0*0*0*0*1*2*4*3*2*2-1-1-1-0-0-0-0-]-] -]-0-0-0*1*1*2*3*4*4*3-2-2-2-1-0-0-0-0-]-] -]-0-0-1-1-1 2 3 4 4 5 4 4 3 2-1-0-0-]-]-] -0-0-0-1-1 1 2 4 6 7 8 8 7 5 3 1-0-0-0-]-] -0-0-0-1 1 2 3 5 8 C F F D 9 5 2 1-0-0-]-] -]-0-0-1 1 2 4 7 C J O N J C 7 3 1-0-]-]-] -0-0-0-0 1 2 5 9 H Q W U N E 8 3 1-0-0-]-] -]-]-0-1 1 3 5 B L V Z W N E 7 3 1-0-0-]-] -]-0-0-0 1 3 6 C L T V R J B 5 2 1-1-0-0-] -]-]-0-1 2 3 6 B H M N K D 7 4 2 1-1-0-0-] -]-]-0-1 2 3 5 9 C F F C 8 4 3 2 1-1-1-0-0 -]-]-0-2-2 4 5 6 8 9 8 7 4 3 2 1-1-1-0-0-0 -]-]-0-2-3-3 3 4 5 5 4 3 2 2 1-1-1-0-0-0-0 -]-]-0-1-2-2-2-2-2-2*2*2*2*1*1*1*0-0-0-0-0 -]-]-0-0-1-1-1-2-1*1*1*1*1*1*0*1*0*0-0-0-0 -]-]-]-0-0-0-1-0*0*0*1*0*0*0*0*0*0*0*0-0-] -]-]-]-]-]-]-0-0*0*0*0*0*0*0*0*0*0*0*0-0-] -]-]-]-]-]-]-]*]*]*]*]*0*0*0*0*0*0*0*0-]-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1173 RMSBG 2.3 Profile factor 0.51 -0-0-0-0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0 1 1 2 2 2 2 1-1-0-0-0-0-0-] -0-0-0-0-0-0 1 2 3 4 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 2 3 6 9 B B 9 6 3 1-0-0-0-0-0 -0-0-0-0-0 1 2 5 A G K L G A 5 2-1-0-0-0-0 -0-0-0-0-0 1 3 8 F P V T M E 7 2-1-0-0-0-0 -0-0-0-0-0 2 4 A I T Z X O E 7 2-1-0-0-0-0 -0-0-0-0-1 2 5 A I Q V S K C 5 2-1-0-0-0-0 -]-0-0-0-1 2 4 9 E K M J D 8 3 2-1-0-0-0-0 -0-0-0-0-1 2 4 7 A C D B 7 4 2 1-0-0-0-0-0 -]-0-0-0-0-1 3 4 6 7 6 5 3 2 1-1-0-0-0-0-0 -0-0-0-0-0-1-2 2 3 3 3 2 2 1-1-0-0-0-0-0-0 -]-0-0-0-0-0-1-1-1-2-1-1-1-1-0-0-0-0-]-0-] -]-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0-] -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-]-]-0-0-0-0-0-0-0*0*0*0*0*0*0*0-0-0-0-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 678 RMSBG 3.5 Profile factor 0.44 -0-0-0-0-]-0-0-0-]-0-0-0-0-0-]-0-]-0-0-0-0 -0-0-0-0-]-0-]-0-]-0-0-0-0-0-0-1-0-0-0-0-0 -0-0-0-0-]-0-0-0-0-0-0-0-0-0-0-1-0-0-0-1-0 -]-0-]-0-0-0-0-0-0-0-0-0-0-1-0-1-0-1-0-1-0 -]-]-]-0-0-0-0 1 0 1 1 2 1 1-1-1-0-0-0-0-0 -]-0-0-]-0-1 1 2 2 3 3 3 2 2 1-1-0-1-0-1-] -]-]-]-0-0 0 1 3 4 6 6 6 5 3 2 2-0-1-]-0-0 -]-0-]-0 0 1 2 5 8 B D C A 6 3 2 1-1-0-0-] -]-]-0-0 0 2 3 7 D K N L G A 5 2 1-1-0-0-0 -]-0-]-0 1 2 4 9 I R V T M E 7 3 1-1-0-0-0 -]-0-0-1 1 2 5 A J T Z X P G 8 3 1-1-0-0-0 -]-0-0-1 1 3 5 A H Q V U N E 6 3 1-1-0-1-0 -0-0-0-1 1 3 5 9 E J M M G A 5 3 1-1-0-1-0 -0-1-2-1 1 3 4 7 A D E D A 6 3 2 1-1-0-0-0 -0-1-1-2-1 2 3 5 6 8 7 7 4 3 2 1-0-0-0-0-0 -0-0-0-1-0-1 1 3 4 4 4 3 2 2 1-0-0-0-0-0-0 -0-0-0-1-1-1-1 1 2 2 2 2 1 0-0-1-0-]-]-0-] -0-0-0-0-1-0-1-0-1-1-1-0-0-1-0-1-0-0-]-]-0 -0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0-0-]-0-] -0-0-]-0-0-1-1-0-0-0-0-0-]-0-]-0-]-]-]-]-] -]-0-]-0-0-1-0-0-0-0-0-0-0-0-]-0-]-]-]-]-] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2506 RMSBG 1.9 Profile factor 0.46 -0-0-0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 2 3 2 2 1-1-0-0-0-0-0 -0-0-0-0-1 1 2 4 6 6 5 4 2 1-0-0-0-0-0 -0-0-0-0 1 2 4 8 C D B 7 4 2 1-0-0-0-0 -0-0-0-1 1 3 7 D K N J C 6 3 1-0-0-0-0 -0-0-1-1 2 4 8 I R W R G 8 3 1-1-0-0-0 -0-0-0-1 1 3 9 J V Z U I 8 3 1-1-0-0-0 -0-0-0-1 1 3 8 H R V R H 7 3 1-1-0-0-0 -0-0-0-0 1 2 6 C J M J C 5 2 1-1-0-0-0 -0-0-0-0 1 2 4 7 B C B 7 3 1 1-0-0-0-0 -0-0-0-0-0 1 2 4 5 6 5 3 2 1-1-0-0-0-0 -0-0-0-0-0-1 1 2 2 2 2 1 1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-]-0-0-0-0*0*0*0*0*0*0*0-0-0-0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1997 RMSBG 0.8 Profile factor 0.53 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 7 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 9 F I G A 4 1-0-0-0-0-0 -0-0-0-0-1 2 6 E O T Q G 7 2-0-0-0-0-0 -0-0-0-0-1 2 7 H T Z V J 8 2-1-0-0-0-0 -0-0-0-0-1 2 6 F Q V Q G 7 2-0-0-0-0-0 -0-0-0-0-0 1 4 A H K G A 4 1-0-0-0-0-0 -0-0-0-0-0-1 2 5 8 9 7 4 2-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2613 RMSBG 1.8 Profile factor 0.50 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 3 4 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 1 3 6 A B A 7 3 1-0-0-0-0-0 -0-0-0-0 1 2 6 B I L I C 6 2 1-0-0-0-0 -0-0-0-1 1 3 8 G Q U R I 8 3 1-0-0-0-0 -0-0-0-1 2 4 A J T Z V K A 4 1-0-0-0-0 -0-0-1-1 2 4 9 H R V R I 9 3 1-1-0-0-0 -0-0-0-1 1 3 7 D J M J C 6 3 1-0-0-0-0 -0-0-0-1-1 2 5 8 B C A 7 4 2-1-0-0-0-0 -0-0-0-0-1-2 3 4 5 5 5 3 2-1-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 665 RMSBG 2.9 Profile factor 0.43 *]*]*]*]*]*]*0*0*0*]-0-]-0-0-0-0-0-0-]-]-0 *]*]*]*]*0*]*0*]*0-0-0-0-0-0-0-0-0-0-0-0-0 -]*]*]*]*0*]*0*0-0-0-0-0-1-1-1-1-0-0-0-0-0 -]-]-]-]-0-0-0-0-1-1-0-0-1-1-1-1-0-0-0-0-0 -]-]-]-0-0-0-0 1 1 1 1 1 1 2-1-1-1-0-0-0-0 -]-]-]-0-0-1 1 2 2 3 3 2 2 2 2-1-1-0-0-0-0 -]-0-]-0-0 1 2 4 6 6 6 5 4 3 2 1-1-1-0-0-] -]-0-0-0 0 2 4 7 B D D A 7 4 3 2 1-1-0-0-] -0-0-0-0 1 3 6 B H M N J C 7 4 2 1-0-0-0-] -0-1-0-1 1 3 7 E N U W S I A 5 3 1-1-0-0-] -0-0-1-1 2 3 6 E O W Z W M C 6 3 1-1-0-]-] -0-0-1-0 1 2 5 B K R U T M D 6 3 1-1-0-0-0 -0-0-0-1 1 1 3 7 C I L L G A 5 2 1-0-0-]-] -]-0-0-0 1 1 2 4 6 A C C A 7 4 2 1-0-0-]-] -0-]-0-0-1 1 1 2 4 5 6 6 5 4 3 1-1-0-]-0-] -]-0-0-0-1-1 1 2 2 2 2 3 2 2 2-1-0-0-]-]-] -0-0-0-0-0-1-1 1 1 1 2 1 1 1-1-1-0-0-]-]-] -]-0-0-0-0-1-1-1-1-1-0-0-1-1-1-1-0-0-]-]-] -0-0-0-0-0-0-0-0-0-1-0-0-0*0*0*]*0*]*]*0-] -0-]-0-0-0-0-0-0-0-0-0-0*]*]*0*0*0*]*]*]*] -]-0-0-0-0-0-0-0-0-0-0*0*]*0*]*0*0*]*]*]*] Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1222 RMSBG 2.1 Profile factor 0.48 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-1 1 2 2 2 1 1 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 3 3 2 1-1-0-0-0-0-] -0-0-0-0-1 1 3 5 8 9 A 8 6 4 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 9 E I K G B 6 3 1-1-0-0-0-0 -]-0-0-0-1 2 6 C K R U Q I 9 4 2-1-0-0-0-0 -0-0-0-0-1 3 6 E N V Z V L B 5 2-1-0-0-0-0 -]-0-0-0-1 2 5 C L S V R J B 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 D J L I D 8 4 2-1-0-0-0-0 -0-0-0-0-0 1 2 4 6 9 A A 7 5 3 1-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -]-0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0-0 -]-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 751 RMSBG 3.1 Profile factor 0.47 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-0-] -]-0-]-0-]-0-0-1-0-0-0-0-]-0-0-0-0-0-0-]-] -0-]-0-0-0-0-0-0-0-0-0-0-0-0-]-0-]-0-0-0-] -]-0-0-0-0-0-0-1-0-1-1-1-0-1-0-0-0-0-0-0-] -0-0-0-0-0-1-1 1 1 1 1 1 0 1-1-1-0-0-0-0-0 -0-0-0-0-0-1 1 2 2 3 3 3 2 2 1-1-1-0-0-0-] -0-0-0-0-0 1 2 3 5 6 6 6 5 4 3 2-1-0-0-0-] -]-0-0-1 1 2 3 6 9 C C B 9 7 4 3 2-1-0-0-] -0-1-0-1 2 3 6 A F K L K E A 5 3 1-1-0-0-] -]-0-1-3 3 5 8 E L T V S J C 7 4 1-1-0-0-] -]-0-1-3 4 5 9 G O X Z V M D 7 3 2-0-0-0-] -0-0-1-2 3 5 8 F N U W R J B 6 3 2-0-0-0-0 -0-0-0-1 2 4 6 B H M M J E 9 5 3 1-1-0-0-0 -]-0-0-1 1 3 4 7 A C D B 8 6 3 2 1-0-0-0-] -]-]-0-1-1 2 2 3 5 6 6 6 5 3 2 1-1-0-0-0-] -]-0-]-0-0-1 1 1 2 3 3 3 2 2 2-1-0-0-0-0-] -]-]-]-0-0-1-0 1 1 2 1 1 1 1-2-1-0-0-0-0-] -]-]-0-0-]-0-0-1-0-1-1-1-1-1-1-1-0-0-0-0-] -]-0-]-]-]-0-0-0-0-0-0-0-1-1-1-0-0-1-]-0-] -]-]-]-]-]-0-0-0-0-1-0-0-0-1-0-1-0-0-0-0-] -]-]-]-]-]-0-]-0-0-0-0-0-0-1-0-0-0-0-0-]-0 Calculated detector error factor is 0.09 but input value of 0.07 will be used 1749 Spots measured on this image 297 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 216 835 183 183 140 99 50 28 13 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.9 1.0 1.3 1.4 1.3 204. 178. 183. 193. 212. 232. 305. 484. 845. 2061. 204. 178. 183. 194. 210. 229. 294. 472. 857. 2053. Maximum Intensity= 384489 Minimum Intensity= -497 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 27 40 33 57 46 38 43 297 44886 18666 13676 4188 3772 2443 1100 350 7263 678 332 280 206 232 212 176 154 243 58.5 46.8 40.4 18.8 14.7 10.3 5.8 2.2 19.8 Profile fitted partials: Number 60 113 144 176 206 237 246 270 1452 37899 12393 8654 3520 2146 1526 648 155 4508 577 271 255 216 228 218 187 163 226 45.2 28.2 24.0 13.7 8.1 5.9 3.0 0.9 10.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 27 40 33 57 46 38 43 297 44269 18193 13066 4052 3813 2633 1155 411 7149 647 333 313 218 235 216 176 154 248 59.3 43.8 33.1 16.2 13.9 10.1 6.0 2.6 18.2 Summation integration partials Number 60 113 144 176 206 237 246 270 1452 37699 12208 8376 3495 2230 1727 726 197 4520 577 271 255 216 228 218 187 163 226 44.8 27.8 23.2 13.7 8.5 6.6 3.4 1.2 11.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 404 615 794 1344 3153 3399 4152 SIGMA(IMEAN) 182 193 193 191 279 236 237 NUMBER 225 96 95 56 123 117 99 %age recorded 60 70 80 90 100 FULL IMEAN 3959 12766 11350 6364 6656 7149 SIGMA(IMEAN) 249 708 456 286 290 302 NUMBER 110 111 95 96 229 297 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1151256 219 45 37 24 13 21 10 9 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.006 0.002 3 0.031 -0.032 0 0.000 0.000 0 0.000 0.000 30 0.006 0.007 41 -0.005 0.005 0 0.000 0.000 0 0.000 0.000 45 0.006 -0.004 37 -0.008 0.002 0 0.000 0.000 0 0.000 0.000 7 0.005 0.021 2 -0.014 0.010 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1744 Reflections written to MTZ file with batch number 85 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 2 0 4 0 0 0 0 14 Nhkls 0 0 4 1 0 2 0 0 0 0 7 Rfactor 0.000 0.000 0.070 0.000 0.000 0.005 0.000 0.000 0.000 0.000 0.013 SDratio 0.00 0.00 0.66 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.52 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 2 4 0 4 0 0 0 Nhkl 2 1 2 0 2 0 0 0 Rfactor 0.005 0.000 0.068 0.000 0.070 0.000 0.000 0.000 SDratio 0.27 0.00 0.49 0.00 0.80 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 86 Phi 85.00 to 86.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -6 7 36 0 6968.6 2220.7 738 1632 41179 2985 1.3 4.2 -9.5 -55.7 2432.9 Poor profile fit Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.9 have been rejected as outliers in the determination of the detector error 1713 Spots measured on this image 301 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 219 803 208 170 116 95 61 30 9 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.8 1.0 1.2 1.7 0.0 224. 180. 181. 193. 210. 234. 307. 474. 774. 2552. 224. 180. 181. 194. 209. 230. 299. 466. 852. 2552. Maximum Intensity= 309169 Minimum Intensity= -450 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 18 34 27 39 44 71 56 301 60741 20435 8425 8831 3883 2593 736 260 6492 998 307 220 233 226 275 175 158 244 55.6 62.1 32.9 33.8 15.7 7.9 4.1 1.6 17.1 Profile fitted partials: Number 60 123 146 186 212 228 220 237 1412 33691 9920 8010 4238 2201 2238 697 171 4512 528 236 250 228 230 226 185 162 226 39.4 29.3 21.7 14.0 7.9 6.3 3.3 1.0 11.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 18 34 27 39 44 71 56 301 60299 19883 8127 8667 3898 3094 809 334 6499 850 348 242 270 237 228 178 157 242 65.1 52.9 27.5 26.4 14.0 9.0 4.4 2.1 15.8 Summation integration partials Number 60 123 146 186 212 228 220 237 1412 33601 9754 7773 4177 2275 2336 789 211 4508 528 236 250 228 230 226 185 162 226 39.5 28.9 21.2 13.9 8.3 6.8 3.8 1.3 11.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 364 1104 1563 941 2393 4972 4012 SIGMA(IMEAN) 186 194 196 194 200 366 234 NUMBER 200 95 61 48 101 111 104 %age recorded 60 70 80 90 100 FULL IMEAN 3585 8648 8890 6149 7210 6499 SIGMA(IMEAN) 239 405 440 357 367 315 NUMBER 93 113 91 123 272 301 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1181266 187 46 20 24 11 19 14 3 3 0 0 2 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.3 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.011 -0.046 7 -0.008 -0.030 0 0.000 0.000 0 0.000 0.000 33 -0.004 -0.040 31 0.001 -0.004 0 0.000 0.000 0 0.000 0.000 30 -0.001 0.005 31 -0.002 0.016 0 0.000 0.000 0 0.000 0.000 5 -0.028 0.013 2 0.042 0.045 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1705 Reflections written to MTZ file with batch number 86 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 4 4 0 0 0 0 14 Nhkls 0 0 2 1 2 2 0 0 0 0 7 Rfactor 0.000 0.000 0.171 0.044 0.040 0.023 0.000 0.000 0.000 0.000 0.034 SDratio 0.00 0.00 0.62 1.05 2.22 1.70 0.00 0.00 0.00 0.00 1.58 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 2 0 2 2 0 2 2 Nhkl 2 1 0 1 1 0 1 1 Rfactor 0.013 0.034 0.000 0.077 0.044 0.000 0.249 0.047 SDratio 0.66 2.26 0.00 3.10 1.05 0.00 0.87 0.11 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 87 Phi 86.00 to 87.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 2 25 279.5 618.9 889 982 2121 100 1.8 0.0 -28.4 13.3 499.0 Background plane gradient too steep -2 0 4 0 888.3 -250.0 971 1041 122016 1653 1.2 0.0 3.1 38.2 888.3 Background plane gradient too steep -1 -1 1 0 303.8 -434.1 988 984 41 57 1.0 1.3 5.0 6.2 175.6 Background plane gradient too steep -2 -1 3 77 748.2 -559.7 1000 1027 108142 1474 1.1 0.0 17.0 31.0 711.5 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1734 Spots measured on this image 314 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 213 820 197 162 140 92 65 18 27 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.9 1.0 1.2 1.3 1.4 0. 179. 183. 200. 214. 231. 308. 460. 777. 2242. 0. 179. 183. 200. 213. 225. 299. 446. 774. 2246. Maximum Intensity= 625581 Minimum Intensity= -413 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 31 23 39 51 47 51 57 314 90820 18218 12782 6851 3553 2150 911 196 9007 1291 308 256 224 253 220 182 158 271 53.4 49.4 43.8 27.2 13.4 9.0 4.5 1.2 18.5 Profile fitted partials: Number 60 126 153 183 196 240 231 231 1420 54037 13316 6470 4618 2833 1428 630 175 5520 787 278 230 236 237 216 185 162 239 47.2 31.0 19.6 14.4 9.5 5.9 3.1 1.0 11.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 31 23 39 51 47 51 57 314 90531 17702 12368 6712 3917 2469 1002 234 9023 1260 345 294 247 246 217 185 161 278 52.9 42.1 35.2 22.6 13.2 9.6 4.7 1.4 16.7 Summation integration partials Number 60 126 153 183 196 240 231 231 1420 53890 13081 6319 4571 2942 1532 700 201 5519 787 278 230 236 237 216 185 162 239 47.2 30.5 19.2 14.3 10.0 6.3 3.4 1.2 11.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 653 808 2890 1851 1899 2469 12947 SIGMA(IMEAN) 194 186 323 218 197 217 822 NUMBER 181 100 94 68 108 108 73 %age recorded 60 70 80 90 100 FULL IMEAN 3172 7092 7799 16500 8063 9023 SIGMA(IMEAN) 216 346 328 693 342 582 NUMBER 114 96 99 113 266 314 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1171252 210 42 17 33 12 17 18 9 5 1 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 4.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.042 -0.028 2 0.002 -0.047 0 0.000 0.000 0 0.000 0.000 31 0.007 -0.006 31 0.022 0.018 0 0.000 0.000 0 0.000 0.000 43 -0.004 0.017 39 -0.014 0.034 0 0.000 0.000 0 0.000 0.000 1 0.024 0.035 7 -0.010 0.036 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 5 1720 Reflections written to MTZ file with batch number 87 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 2 0 2 0 0 0 10 Nhkls 0 0 2 1 1 0 1 0 0 0 5 Rfactor 0.000 0.000 0.020 0.095 0.018 0.000 0.008 0.000 0.000 0.000 0.020 SDratio 0.00 0.00 0.16 1.63 0.96 0.00 0.72 0.00 0.00 0.00 0.91 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 4 2 2 0 0 Nhkl 0 1 0 2 1 1 0 0 Rfactor 0.000 0.018 0.000 0.009 0.047 0.095 0.000 0.000 SDratio 0.00 0.96 0.00 0.53 0.09 1.63 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 88 Phi 87.00 to 88.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 2 -79 279.4 618.9 889 982 2058 102 1.7 0.0 -30.9 11.5 484.4 Background plane gradient too steep -2 -1 3 -27 748.1 -559.8 1000 1027 16299 277 1.1 0.0 19.2 27.7 669.8 Background plane gradient too steep 0 -4 -3 34 -409.3 -1206.7 1061 915 6731 169 1.1 0.0 -2.1 -37.4 1187.8 Background plane gradient too steep -2 -5 0 4 338.5 -1773.8 1114 988 1784 117 1.2 0.0 -0.2 51.8 973.8 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1765 Spots measured on this image 292 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 229 829 204 167 143 98 53 22 17 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 1.0 0.9 1.0 1.0 1.5 1.7 229. 180. 183. 199. 207. 235. 314. 481. 760. 2372. 229. 180. 184. 200. 210. 232. 305. 447. 781. 2394. Maximum Intensity= 478424 Minimum Intensity= -870 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 24 36 34 43 34 44 61 292 95042 24601 11119 7850 3635 4758 731 270 10771 1345 444 245 231 237 283 171 156 294 54.7 44.2 35.7 31.1 12.9 8.4 4.0 1.7 18.5 Profile fitted partials: Number 60 114 155 187 212 233 254 258 1473 28880 11238 6784 4644 2777 1550 596 217 4135 467 252 233 235 238 221 188 164 223 37.8 31.3 20.1 14.9 9.7 5.7 2.9 1.3 11.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 24 36 34 43 34 44 61 292 94780 24215 10724 7614 3654 4914 842 296 10691 1319 410 287 259 239 265 170 157 296 54.5 44.1 27.0 25.7 11.3 9.3 4.7 1.9 16.8 Summation integration partials Number 60 114 155 187 212 233 254 258 1473 28871 11058 6572 4602 2939 1661 659 265 4153 467 252 233 235 238 221 188 164 223 38.1 30.9 19.6 14.9 10.2 6.2 3.3 1.5 11.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 418 508 7103 2687 4471 3597 3276 SIGMA(IMEAN) 189 191 683 206 274 265 216 NUMBER 213 99 96 79 103 113 98 %age recorded 60 70 80 90 100 FULL IMEAN 5042 5827 7661 5975 5348 10691 SIGMA(IMEAN) 319 284 350 270 258 555 NUMBER 109 96 96 108 263 292 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1091215 257 39 31 28 25 24 20 8 5 0 2 2 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.1 for PARTIALS 5.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 -0.012 -0.034 5 -0.021 -0.055 0 0.000 0.000 0 0.000 0.000 29 -0.003 -0.014 40 -0.011 -0.015 0 0.000 0.000 0 0.000 0.000 31 0.001 0.017 22 -0.006 0.016 0 0.000 0.000 0 0.000 0.000 7 0.002 -0.035 2 0.032 0.022 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 5 1752 Reflections written to MTZ file with batch number 88 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 0 0 0 0 0 6 Nhkls 0 0 3 0 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.124 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.124 SDratio 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.56 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 0 2 2 0 0 Nhkl 1 0 0 0 1 1 0 0 Rfactor 0.005 0.000 0.000 0.000 0.958 0.032 0.000 0.000 SDratio 0.08 0.00 0.00 0.00 0.94 0.20 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 89 Phi 88.00 to 89.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -1 -4 0 -876.0 -25.4 950 869 147077 1984 1.1 0.0 5.6 -34.9 893.9 Background plane gradient too steep 0 -4 -3 62 -409.2 -1206.6 1061 915 37165 530 1.2 0.0 -0.2 -38.1 1226.2 Background plane gradient too steep -2 -5 0 36 338.3 -1773.7 1114 987 38935 563 1.2 0.0 -3.6 53.8 1017.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.7 have been rejected as outliers in the determination of the detector error 1772 Spots measured on this image 276 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 227 823 217 154 149 105 44 31 21 BGRATIO 1.4 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 1.3 0.8 0.8 0.9 0.8 1.1 0.9 1.2 1.2 1.4 240. 181. 185. 199. 212. 235. 305. 463. 844. 2484. 313. 181. 185. 199. 212. 235. 293. 457. 824. 2490. Maximum Intensity= 807408 Minimum Intensity= -1164 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 19 39 33 31 59 48 34 276 71499 20135 10186 5796 4297 1663 1022 308 7940 980 393 221 220 263 211 183 155 256 70.2 38.8 40.8 24.2 15.5 7.5 5.1 1.9 19.1 Profile fitted partials: Number 62 129 155 188 216 211 248 287 1496 57148 12703 6035 4856 3316 1690 762 185 5578 832 273 227 240 251 219 190 164 242 43.8 32.4 18.6 14.3 9.0 6.7 3.6 1.1 11.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 19 39 33 31 59 48 34 276 71047 19719 9798 5693 4572 1786 1156 356 7909 997 358 266 240 248 210 183 153 261 62.5 39.9 31.3 19.6 16.3 8.0 5.7 2.2 17.3 Summation integration partials Number 62 129 155 188 216 211 248 287 1496 56989 12435 5887 4821 3428 1830 861 214 5586 832 273 227 240 251 219 190 164 242 43.7 31.8 18.3 14.3 9.5 7.3 4.1 1.2 11.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 390 523 4467 1971 2604 3246 3313 SIGMA(IMEAN) 190 189 360 199 219 240 236 NUMBER 211 94 85 74 108 114 108 %age recorded 60 70 80 90 100 FULL IMEAN 6636 6523 13178 17279 7230 7909 SIGMA(IMEAN) 345 285 656 1107 343 393 NUMBER 124 95 96 118 269 276 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1061267 229 40 32 29 9 23 22 10 2 0 1 2 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.6 for PARTIALS 4.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.003 0.007 3 -0.024 0.024 0 0.000 0.000 0 0.000 0.000 29 -0.003 0.006 36 -0.013 0.000 0 0.000 0.000 0 0.000 0.000 33 -0.002 0.004 36 0.001 0.031 0 0.000 0.000 0 0.000 0.000 4 0.015 -0.014 1 0.025 0.006 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1760 Reflections written to MTZ file with batch number 89 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 0 4 0 0 0 0 0 8 Nhkls 0 0 2 0 2 0 0 0 0 0 4 Rfactor 0.000 0.000 0.136 0.000 0.024 0.000 0.000 0.000 0.000 0.000 0.045 SDratio 0.00 0.00 1.07 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.95 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 0 2 2 2 Nhkl 0 0 1 0 0 1 1 1 Rfactor 0.000 0.000 0.007 0.000 0.000 0.044 0.056 0.755 SDratio 0.00 0.00 0.33 0.00 0.00 1.09 0.69 1.35 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 90 Phi 89.00 to 90.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 3 3 -45 418.7 929.5 860 995 19605 318 1.1 0.0 -14.5 19.7 618.3 Background plane gradient too steep 0 -4 -3 -5 -409.1 -1206.7 1061 915 563 120 1.1 0.0 2.3 -37.8 1220.2 Background plane gradient too steep -2 -5 0 36 338.4 -1773.9 1114 987 134066 1812 1.4 0.0 -3.4 53.1 1019.8 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1764 Spots measured on this image 319 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 4 213 788 203 190 154 114 58 26 14 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 0.9 1.0 1.5 1.0 228. 184. 185. 202. 212. 239. 314. 480. 894. 1813. 228. 184. 186. 202. 212. 235. 300. 450. 931. 1746. Maximum Intensity= 285540 Minimum Intensity= -819 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 21 19 29 52 43 51 48 56 319 47606 20358 10560 8956 4023 2020 776 315 7804 692 311 230 236 261 226 180 160 250 64.9 47.9 38.2 34.7 14.6 8.3 4.0 1.9 20.5 Profile fitted partials: Number 60 132 156 167 204 218 237 271 1445 35023 9429 7637 5180 3007 1617 843 201 4583 544 237 241 245 248 224 191 166 230 41.2 26.4 24.6 16.0 9.3 6.3 3.9 1.2 11.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 21 19 29 52 43 51 48 56 319 47193 19953 10158 8792 4715 2153 842 371 7823 685 364 268 275 252 221 183 159 261 58.0 41.0 30.8 27.4 14.9 8.6 4.2 2.3 17.9 Summation integration partials Number 60 132 156 167 204 218 237 271 1445 34931 9253 7366 5163 3129 1751 920 245 4590 544 237 241 245 248 224 191 166 230 41.2 26.1 23.8 16.1 9.8 6.8 4.2 1.4 11.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 517 980 2053 3682 3258 3482 5499 SIGMA(IMEAN) 189 194 242 253 264 239 285 NUMBER 200 84 76 63 120 119 99 %age recorded 60 70 80 90 100 FULL IMEAN 7599 7132 7404 6205 6536 7823 SIGMA(IMEAN) 453 351 384 298 288 350 NUMBER 120 95 107 115 247 319 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1031233 273 47 24 30 15 20 12 5 0 0 1 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.2 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 0.021 0.004 6 0.002 0.002 0 0.000 0.000 0 0.000 0.000 39 -0.001 -0.016 37 -0.007 -0.012 0 0.000 0.000 0 0.000 0.000 45 -0.002 0.011 37 -0.002 0.012 0 0.000 0.000 0 0.000 0.000 7 -0.017 0.034 4 0.101 -0.062 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1754 Reflections written to MTZ file with batch number 90 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 0 0 0 0 0 6 Nhkls 0 0 3 0 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.264 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.264 SDratio 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 2 0 2 Nhkl 0 0 0 1 0 1 0 1 Rfactor 0.000 0.000 0.000 0.257 0.000 0.214 0.000 0.403 SDratio 0.00 0.00 0.00 0.99 0.00 0.60 0.00 0.57 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 91 Phi 90.00 to 91.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -2 0 13 163.0 -744.1 1017 970 -74 44 0.9 0.0 0.8 5.5 167.5 Background plane gradient too steep -2 -5 0 -26 338.3 -1773.9 1114 987 4780 149 1.2 0.0 -1.3 52.1 999.4 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1725 Spots measured on this image 287 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 200 791 218 172 135 118 55 24 11 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.8 0.9 0.8 0.9 1.0 1.4 0.9 208. 179. 187. 203. 213. 237. 307. 501. 748. 2484. 208. 179. 187. 203. 214. 232. 298. 481. 756. 2422. Maximum Intensity= 353289 Minimum Intensity= -520 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 21 34 36 41 41 50 50 287 64628 13669 12714 5878 4226 2099 889 302 7507 855 279 263 217 239 216 183 157 245 66.3 38.1 41.5 27.1 16.1 9.2 4.7 1.9 19.1 Profile fitted partials: Number 58 130 158 175 205 223 242 247 1438 33486 12076 6350 4133 3727 1731 589 262 4587 524 266 232 232 255 226 190 166 231 39.2 31.0 19.6 14.1 10.9 6.6 2.9 1.5 11.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 21 34 36 41 41 50 50 287 64270 13379 12236 5747 4299 2211 945 363 7442 909 273 303 231 248 213 182 157 254 57.9 36.8 32.8 23.5 14.5 9.4 4.9 2.3 17.0 Summation integration partials Number 58 130 158 175 205 223 242 247 1438 33425 11845 6204 4109 3829 1877 670 293 4601 524 266 232 232 255 226 190 166 231 39.3 30.4 19.4 14.1 11.4 7.3 3.3 1.7 11.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 429 806 1339 2230 5196 3089 4787 SIGMA(IMEAN) 189 192 200 207 470 231 251 NUMBER 196 81 74 79 127 112 100 %age recorded 60 70 80 90 100 FULL IMEAN 3657 6122 8770 10414 6517 7442 SIGMA(IMEAN) 225 323 437 423 300 389 NUMBER 114 101 107 121 226 287 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1131244 220 45 33 18 10 26 13 2 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 5.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.001 -0.011 4 -0.017 -0.034 0 0.000 0.000 0 0.000 0.000 33 -0.002 -0.002 37 -0.002 -0.009 0 0.000 0.000 0 0.000 0.000 41 0.004 0.007 25 -0.001 0.008 0 0.000 0.000 0 0.000 0.000 4 -0.016 -0.015 3 -0.006 0.056 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1716 Reflections written to MTZ file with batch number 91 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 2 0 0 0 0 0 14 Nhkls 0 0 5 1 1 0 0 0 0 0 7 Rfactor 0.000 0.000 0.192 0.007 0.054 0.000 0.000 0.000 0.000 0.000 0.061 SDratio 0.00 0.00 0.84 0.19 2.23 0.00 0.00 0.00 0.00 0.00 1.10 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 4 2 0 2 4 Nhkl 0 0 1 2 1 0 1 2 Rfactor 0.000 0.000 0.434 0.035 0.034 0.000 0.049 0.223 SDratio 0.00 0.00 1.74 1.58 0.04 0.00 0.18 0.49 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 92 Phi 91.00 to 92.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 1 4 0 876.0 25.5 945 1040 726833 9644 1.5 0.0 -22.9 45.8 1114.2 Background plane gradient too steep -1 -2 0 42 163.0 -743.8 1017 970 2 42 0.9 0.0 0.4 6.0 159.6 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.4 have been rejected as outliers in the determination of the detector error 1788 Spots measured on this image 311 are fully recorded, 12 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 210 795 208 212 158 113 55 16 20 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.9 0.9 1.0 1.0 1.1 1.2 1.5 198. 183. 186. 204. 216. 237. 308. 486. 804. 3096. 198. 183. 186. 204. 217. 237. 298. 466. 775. 3104. Maximum Intensity=1050403 Minimum Intensity= -502 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 19 32 39 38 55 43 70 311 132077 13341 7441 8765 2606 2507 998 328 10024 1760 263 211 246 234 249 186 164 289 72.6 42.0 31.7 31.1 10.9 9.3 5.1 1.9 17.3 Profile fitted partials: Number 64 129 159 188 204 234 246 253 1477 54861 9787 6765 4442 3091 1902 735 233 5416 801 238 234 236 247 227 191 166 241 44.0 29.5 21.2 15.0 10.4 6.7 3.4 1.3 12.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 19 32 39 38 55 43 70 311 131739 12971 7153 8654 2600 2883 1139 402 10043 1796 272 234 284 234 227 186 162 294 64.1 39.3 26.2 24.5 10.5 10.7 5.7 2.4 15.8 Summation integration partials Number 64 129 159 188 204 234 246 253 1477 54784 9608 6606 4401 3278 2078 801 291 5450 801 238 234 236 247 227 191 166 241 44.1 29.1 20.9 15.0 11.1 7.5 3.7 1.7 12.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 795 630 1300 1882 3090 4008 5207 SIGMA(IMEAN) 203 195 198 195 266 247 279 NUMBER 213 96 85 64 109 113 104 %age recorded 60 70 80 90 100 FULL IMEAN 5170 5066 7350 18703 8273 10043 SIGMA(IMEAN) 263 247 397 1369 359 700 NUMBER 103 112 98 124 256 311 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 921279 231 42 42 25 8 28 27 6 5 1 0 1 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.6 for PARTIALS 4.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.019 0.007 4 0.005 -0.208 0 0.000 0.000 0 0.000 0.000 33 0.010 0.011 36 0.011 -0.003 0 0.000 0.000 0 0.000 0.000 29 -0.005 0.001 38 0.002 -0.002 0 0.000 0.000 0 0.000 0.000 10 0.000 0.003 1 0.041 0.033 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 6 1775 Reflections written to MTZ file with batch number 92 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 2 0 0 0 0 0 0 10 Nhkls 0 0 4 1 0 0 0 0 0 0 5 Rfactor 0.000 0.000 0.058 0.018 0.000 0.000 0.000 0.000 0.000 0.000 0.046 SDratio 0.00 0.00 0.85 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.80 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 0 2 2 2 0 Nhkl 0 1 1 0 1 1 1 0 Rfactor 0.000 0.040 0.018 0.000 0.060 0.009 0.167 0.000 SDratio 0.00 1.09 0.56 0.00 0.60 0.09 1.16 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 93 Phi 92.00 to 93.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 0 3 0 736.8 -284.0 974 1026 272 197 1.0 3.5 -2.4 11.8 484.2 Poor profile fit -1 -2 0 42 163.0 -743.9 1017 970 -38 43 0.9 0.0 1.2 5.4 164.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.1 have been rejected as outliers in the determination of the detector error 1730 Spots measured on this image 297 are fully recorded, 14 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 196 770 220 186 162 100 45 28 21 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.8 0.9 0.9 0.8 1.3 1.3 1.2 256. 178. 186. 206. 212. 241. 311. 455. 795. 2052. 256. 178. 187. 207. 212. 236. 297. 453. 789. 2030. Maximum Intensity= 315164 Minimum Intensity= -526 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 20 27 34 31 46 39 56 44 297 70715 18755 10998 5760 3718 2092 1078 255 9419 1005 304 251 226 232 221 184 160 271 65.3 48.6 36.0 23.6 15.5 8.9 5.5 1.6 20.2 Profile fitted partials: Number 60 117 152 177 204 236 240 247 1433 43221 9094 7870 4440 3147 1925 755 201 4862 654 228 251 232 248 228 189 165 234 39.3 28.3 21.5 15.9 10.0 6.9 3.6 1.2 11.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 20 27 34 31 46 39 56 44 297 70313 18384 10552 5743 3830 2211 1182 302 9365 984 336 280 242 238 219 184 159 278 63.5 42.3 29.6 19.9 15.0 9.2 5.8 1.9 18.5 Summation integration partials Number 60 117 152 177 204 236 240 247 1433 43226 8904 7679 4384 3301 2073 840 236 4886 654 228 251 232 248 228 189 165 234 39.6 27.7 21.1 15.8 10.6 7.5 4.0 1.4 11.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 476 1412 838 2722 2872 2800 2888 SIGMA(IMEAN) 193 219 193 251 228 217 212 NUMBER 210 96 82 57 107 115 101 %age recorded 60 70 80 90 100 FULL IMEAN 9682 6756 6183 10514 8611 9365 SIGMA(IMEAN) 452 311 288 548 410 422 NUMBER 102 100 99 111 253 297 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1191218 225 33 56 12 19 18 17 4 6 1 1 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 2.6 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.002 0.002 3 0.024 0.001 0 0.000 0.000 0 0.000 0.000 33 0.005 -0.010 34 -0.009 0.009 0 0.000 0.000 0 0.000 0.000 39 0.006 0.006 39 -0.005 -0.006 0 0.000 0.000 0 0.000 0.000 11 0.027 0.023 3 -0.025 0.011 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1714 Reflections written to MTZ file with batch number 93 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 4 0 0 0 0 0 0 10 Nhkls 0 0 3 2 0 0 0 0 0 0 5 Rfactor 0.000 0.000 0.052 0.028 0.000 0.000 0.000 0.000 0.000 0.000 0.035 SDratio 0.00 0.00 0.23 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.49 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 2 0 4 2 Nhkl 0 0 1 0 1 0 2 1 Rfactor 0.000 0.000 0.040 0.000 0.018 0.000 0.044 3.800 SDratio 0.00 0.00 0.97 0.00 0.32 0.00 0.27 0.12 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 94 Phi 93.00 to 94.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 -2 0 -4 162.9 -743.8 1017 970 -57 42 0.9 0.0 1.2 6.4 164.7 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.1 have been rejected as outliers in the determination of the detector error 1734 Spots measured on this image 308 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 215 742 224 197 136 122 51 28 19 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 0.9 1.1 1.5 1.5 0. 182. 185. 201. 218. 245. 314. 482. 843. 2430. 0. 183. 185. 202. 218. 241. 300. 460. 863. 2444. Maximum Intensity= 394919 Minimum Intensity= -540 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 22 29 28 43 39 53 45 49 308 88245 16367 10690 8375 5224 1683 943 278 11118 1221 336 257 237 244 219 187 158 296 61.1 40.7 34.4 32.9 19.9 7.3 5.0 1.7 20.7 Profile fitted partials: Number 61 120 139 169 214 227 234 262 1426 39781 10143 8816 4354 3921 2019 728 182 4993 607 242 261 233 258 226 191 167 236 40.8 27.3 24.2 14.4 11.4 7.7 3.6 1.1 11.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 22 29 28 43 39 53 45 49 308 87927 16056 10366 8164 5304 1828 1044 324 11065 1223 316 272 274 261 214 186 156 302 59.9 38.6 30.1 25.9 16.7 8.0 5.5 2.0 18.9 Summation integration partials Number 61 120 139 169 214 227 234 262 1426 39673 9981 8603 4291 3984 2145 844 222 5003 607 242 261 233 258 226 191 167 236 40.9 26.9 23.7 14.3 11.8 8.3 4.1 1.3 12.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 543 598 736 1978 2253 2913 5710 SIGMA(IMEAN) 189 197 186 203 209 229 347 NUMBER 170 89 71 66 119 111 93 %age recorded 60 70 80 90 100 FULL IMEAN 8853 5382 9162 9170 7864 11065 SIGMA(IMEAN) 587 262 366 491 337 553 NUMBER 102 106 95 124 280 308 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1101271 180 33 45 14 18 36 14 9 3 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.2 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 -0.017 -0.039 5 -0.019 -0.042 0 0.000 0.000 0 0.000 0.000 40 0.012 -0.022 36 -0.002 -0.007 0 0.000 0.000 0 0.000 0.000 37 -0.003 -0.010 41 0.000 0.009 0 0.000 0.000 0 0.000 0.000 13 0.000 -0.003 5 -0.026 0.005 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 6 1722 Reflections written to MTZ file with batch number 94 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 2 2 4 2 0 0 0 0 12 Nhkls 0 1 1 1 2 1 0 0 0 0 6 Rfactor 0.000-1.245 0.067 0.029 0.062 0.011 0.000 0.000 0.000 0.000 0.041 SDratio 0.00 0.72 0.66 1.10 2.19 0.92 0.00 0.00 0.00 0.00 1.45 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 0 4 2 0 2 Nhkl 1 1 0 0 2 1 0 1 Rfactor 0.011 0.029 0.000 0.000 0.062 0.067 0.000 -1.245 SDratio 0.92 1.10 0.00 0.00 2.19 0.66 0.00 0.72 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 95 Phi 94.00 to 95.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 -2 18 -275.0 -894.7 1031 927 -41 80 1.0 0.0 4.2 -41.1 558.0 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.6 have been rejected as outliers in the determination of the detector error 1735 Spots measured on this image 299 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 222 793 226 159 143 98 52 22 17 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.2 1.1 1.5 221. 180. 187. 205. 212. 242. 310. 488. 823. 2509. 221. 180. 188. 206. 212. 238. 303. 475. 774. 2519. Maximum Intensity= 583611 Minimum Intensity= -666 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 25 34 41 42 40 60 47 299 92008 17739 12301 5734 3377 2110 1242 255 7791 1165 351 268 223 231 218 183 158 252 76.4 38.6 38.2 23.7 14.0 9.0 6.1 1.6 18.0 Profile fitted partials: Number 57 119 141 168 217 229 245 260 1436 47192 12012 7804 4580 2377 1719 719 186 4960 703 269 252 238 241 226 191 167 238 41.1 27.4 21.6 14.7 8.5 6.6 3.4 1.1 10.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 25 34 41 42 40 60 47 299 91775 17310 11846 5690 3473 2196 1374 276 7745 1270 330 294 241 238 215 186 158 261 58.6 38.5 32.3 20.1 13.2 9.4 6.5 1.7 16.3 Summation integration partials Number 57 119 141 168 217 229 245 260 1436 47077 11828 7615 4558 2474 1939 810 217 4990 703 269 252 238 241 226 191 167 238 41.3 27.1 21.2 14.7 8.9 7.4 3.9 1.3 11.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 478 580 1259 1610 2012 3031 3790 SIGMA(IMEAN) 195 191 208 206 210 226 242 NUMBER 220 90 84 71 131 103 98 %age recorded 60 70 80 90 100 FULL IMEAN 8845 5869 9370 9761 10601 7745 SIGMA(IMEAN) 467 312 430 532 622 400 NUMBER 106 116 86 109 222 299 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 941248 208 30 44 8 23 29 38 8 4 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.0 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.001 -0.004 2 -0.038 0.024 0 0.000 0.000 0 0.000 0.000 41 -0.009 -0.005 32 -0.025 -0.004 0 0.000 0.000 0 0.000 0.000 38 -0.001 -0.001 30 -0.022 0.007 0 0.000 0.000 0 0.000 0.000 7 -0.001 0.004 9 -0.015 0.024 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1726 Reflections written to MTZ file with batch number 95 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 4 0 0 0 0 0 0 8 Nhkls 0 0 2 2 0 0 0 0 0 0 4 Rfactor 0.000 0.000 0.596 0.051 0.000 0.000 0.000 0.000 0.000 0.000 0.075 SDratio 0.00 0.00 0.77 1.31 0.00 0.00 0.00 0.00 0.00 0.00 1.08 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 0 4 0 Nhkl 0 0 0 1 1 0 2 0 Rfactor 0.000 0.000 0.000 0.056 0.216 0.000 0.084 0.000 SDratio 0.00 0.00 0.00 1.50 0.28 0.00 1.08 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 96 Phi 95.00 to 96.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 -2 57 -275.0 -894.7 1031 928 24592 377 1.1 0.0 5.0 -40.6 527.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 5 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.7 have been rejected as outliers in the determination of the detector error 1749 Spots measured on this image 309 are fully recorded, 4 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 215 785 185 213 145 115 54 21 15 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.8 0.9 0.8 1.0 1.0 1.3 1.7 247. 182. 187. 204. 212. 246. 314. 460. 847. 1615. 247. 183. 188. 205. 212. 240. 306. 446. 831. 1741. Maximum Intensity= 192446 Minimum Intensity= -526 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 25 39 38 51 44 40 56 309 67836 20581 11289 6722 5002 2131 934 197 8715 974 431 241 223 258 230 190 160 272 66.2 40.7 39.9 27.8 14.7 8.9 4.6 1.2 19.7 Profile fitted partials: Number 53 114 152 185 202 230 253 251 1440 26028 7550 8108 4564 3387 1807 767 227 3936 423 211 252 240 254 228 192 166 224 40.9 27.6 23.3 14.2 10.5 6.5 3.5 1.3 11.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 25 39 38 51 44 40 56 309 67357 20186 10888 6607 5056 2558 1060 200 8680 949 373 279 248 260 221 189 157 272 62.3 40.3 32.2 22.7 14.3 10.0 5.3 1.3 18.0 Summation integration partials Number 53 114 152 185 202 230 253 251 1440 25882 7385 7919 4542 3591 1930 858 269 3967 423 211 252 240 254 228 192 166 224 41.0 27.2 22.9 14.3 11.1 7.0 3.9 1.6 11.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 418 605 1302 1126 3801 2635 4493 SIGMA(IMEAN) 193 195 202 196 251 228 277 NUMBER 185 77 83 71 105 119 105 %age recorded 60 70 80 90 100 FULL IMEAN 3985 6977 6982 7099 5826 8680 SIGMA(IMEAN) 246 301 291 348 277 391 NUMBER 120 111 86 126 252 309 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1071276 221 31 35 11 29 19 15 3 0 0 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 6.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.050 -0.192 2 -0.029 -0.023 0 0.000 0.000 0 0.000 0.000 41 0.010 -0.023 38 -0.012 -0.011 0 0.000 0.000 0 0.000 0.000 40 -0.005 -0.001 39 -0.008 0.005 0 0.000 0.000 0 0.000 0.000 6 0.001 0.007 3 -0.017 -0.001 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1744 Reflections written to MTZ file with batch number 96 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 0 0 4 0 2 0 0 0 6 Nhkls 0 0 0 0 2 0 1 0 0 0 3 Rfactor 0.000 0.000 0.000 0.000 0.024 0.000 0.007 0.000 0.000 0.000 0.013 SDratio 0.00 0.00 0.00 0.00 1.24 0.00 0.68 0.00 0.00 0.00 1.09 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 0 0 2 0 0 0 Nhkl 1 1 0 0 1 0 0 0 Rfactor 0.007 0.041 0.000 0.000 0.011 0.000 0.000 0.000 SDratio 0.68 1.70 0.00 0.00 0.41 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1820 Reflections generated: 290 Fully recorded 1530 Partials 26 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1254 140 42 THERE ARE 1964 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1803 Reflections generated: 307 Fully recorded 1496 Partials 28 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1202 146 51 THERE ARE 1935 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_097.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_097.osc Filename: ../images/original/mpr17_097.osc ************************************************ Processing Image 97 Phi 96.00 to 97.00 ************************************************ 1803 Reflections generated: 307 Fully recorded 1496 Partials 28 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1202 146 51 THERE ARE 1935 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 276 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9866 147.99 1.0332 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0082 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0331 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0100 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0331 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0105 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9867 148.00 1.0330 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0106 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 249 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = 0.001 0.004mm Background residual= 1.2 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-1-0-1-1*0-0-0-0-0 -0-1-1-0-0-0-0-0-0-1-1-0-0-1-0-0-0-0-0 -0-1-0-0-0-0-0-0-0-1-1-0-0-1-1-1-0-0*0 -0-0-0-0-1-0-1-1*1*1*1*1-0-1-0-0-0-0-0 -0-0-0-0-0-1*1*1*2*1*2*1*1-1-1-1-0-0-1 -0-0-1-1-1-1*2 2 4 4 4 2*1*1-1-0-1-1-0 -0-0-1-1-1*1 3 5 9 9 9 5 3*1*1-1-1-1-1 -0-0-0*1*1 2 5 A I J I A 5 2*1*1-1-0-0 -1-1-1-1*2 2 7 E Q U S F 7 2*1-1-1-1-1 -1-1-0-1*1 3 8 H U Z U I 8 3*1-1-1-1-0 -0-0-0-1*1 3 7 G P V P G 6 2*1-1-1-1-0 -1-1-1-1-1 2 4 B G K G B 4 2*1-1-1-0-1 -0-0-0-1*1*1 2 6 8 A 7 5 2*1-1-0-0-0-0 -0-0-0-0-1*1*1 3 3 4 3 2*1-1-1-1-0-0-0 -0-1-0-1-1*1-1*1*1*2*1*1-1-1-0-0-0-0-1 -0-0-1-0-1-0-0-1-1*1-1-1-1-0-0-0-0-0-0 -0-1-1-0-1-1-1-1-1-1-1-1-0-0-1-0-0-0-0 -0-0-0-0-0-0-1-0-1-1-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-1-1-1-0-0-0-0-0-1-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9869 148.03 1.0330 16 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.05 CCOM: 0.0083 MAX. No. of Active Reflections= 35 1731 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.512064 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.03 0.03 -0.01 Reciprocal cell dimensions: 0.019169 0.019169 0.011995 90.00 90.00 60.00 Total number of reflections = 924 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00039876 Rms Resid = 0.039 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.008 0.011 0.009 0.019173 0.011997 Shifts 0.000 -0.001 0.000000 0.000000 New 0.008 0.011 0.008 0.019173 0.011997 S.D. 0.004 0.007 0.000003 0.000003 Mosaic spread Old 0.494 Shifts 0.000 New 0.494 S.D. 0.007 Refined Orientation Angles PHIX PHIY PHIZ -0.022 0.023 -0.002 Mosaic spread New 0.494 S.D. 0.007 Reciprocal cell parameters 0.019173 0.019173 0.011997 90.000 90.000 60.000 Real cell parameters 92.854 92.854 128.512 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009799 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006534 0.534555 -0.646246 0.544629 0.012876 0.018328 0.002285 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_098.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_098.osc Filename: ../images/original/mpr17_098.osc ************************************************ Processing Image 98 Phi 97.00 to 98.00 ************************************************ 1805 Reflections generated: 300 Fully recorded 1505 Partials 40 Overlapped reflections 43 Too wide in phi Number of partials extending over 2 to 4 images 1202 143 55 THERE ARE 1944 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 278 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9862 147.92 1.0334 11 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0019 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0009 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9861 147.92 1.0333 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0008 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.004 0.018mm Background residual= 1.2 (peak scaled to 255) -0-0-0-0-0-1-0-0-0-1-1-0-0-1-1-0-1-0-0 -0-0-0-0-0-0-1-1-1-1-0-1-0-0-0-0-0-0-0 -0-0-0-0-1-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-1-0-1-1-1-0-1*1-1-1-1-1-0-0-0-0-0-0 -1-1-0-1-1-1*1*1*2*2*2*1-1-1-1-0-1-0-0 -0-0-0-1-1*1*2 3 4 5 4 3*2-1*1-0-0-0-0 -0-1-0-0*1*2 3 6 A C 9 7 3*1*1-0-0-0-0 -0-0-1-1*1 2 5 B I N J C 5 2*1-1-0-0-0 -0-0-0*1*1 2 7 G R X T H 7 3*1-1-0-0-0 -0-1-1-1*1 2 7 H U Z W J 8 3*1-1-1-0-0 -0-1-1-1*1 2 6 E P T Q F 7 2*1-1-0-1-0 -0-1-0-1*1 2 4 9 F I G 9 4 1*1-1-0-1-0 -0-1-0-1-1*1 2 4 7 8 7 4 2*1*1*1-0-0-0 -0-1-0-1-1-1*1 2 3 3 3 2*1-1-1-0-1-0-0 -1-0-0-0-1-1*1*1*1*2*1-1-1-0-0-0-0-0-0 -0-0-0-0-1-0-1-1*1-0-1-0-0-1-0-0-0-0-0 -0-0-0-0-0-1-0-1-1-0-1-0-0-0-0-1-0-0-0 -0-0-0-0-1-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9863 147.95 1.0331 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.02 CCOM: -0.0038 MAX. No. of Active Reflections= 33 1722 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.513414 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.02 0.02 0.00 Reciprocal cell dimensions: 0.019173 0.019173 0.011997 90.00 90.00 60.00 Total number of reflections = 943 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 51 Sum of (RO-RC)/D*)**2 = 0.00033590 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 0.001 -0.009 0.019173 0.012000 Shifts 0.000 0.000 -0.000001 -0.000001 New -0.004 0.001 -0.009 0.019172 0.011999 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.480 Shifts -0.002 New 0.478 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.021 0.027 -0.011 Mosaic spread New 0.478 S.D. 0.006 Reciprocal cell parameters 0.019172 0.019172 0.011999 90.000 90.000 60.000 Real cell parameters 92.860 92.860 128.490 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009836 -0.000536 0.009801 -0.513055 0.263947 0.816764 0.010248 -0.005606 0.006535 0.534555 -0.646246 0.544629 0.012876 0.018326 0.002285 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_099.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_099.osc Filename: ../images/original/mpr17_099.osc ************************************************ Processing Image 99 Phi 98.00 to 99.00 ************************************************ 1831 Reflections generated: 294 Fully recorded 1537 Partials 38 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1241 137 54 THERE ARE 1974 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 301 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9865 147.97 1.0329 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0052 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9865 147.98 1.0329 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0009 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.030mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9865 147.97 1.0329 10 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.001 0.000mm Background residual= 0.5 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*0*0*0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 2*1*0-0-0-0-0-0 -0-0-0-0*0*1 2 4 6 8 6 4 2*1*0-0-0-0-0 -0-0-0*0*1 2 3 9 D J E 9 4 1*1-0-0-0-0 -0-0-0*0*1 2 5 F N V O E 6 2*1-0-0-0-0 -0-0-0*1*1 2 7 G S Z U H 7 2*1-0-0-0-0 -0-0-0*0*1 2 6 E P T P E 6 2*1*0-0-0-0 -0-0-0*0*1 1 4 9 G H G 9 4 1*1*0-0-0-0 -0-0-0-0*0*1 2 4 7 7 7 4 1*1*0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 1*1*0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0*0-0-0-0-0-0-0-0-0-0 -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.074mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9861 147.92 1.0334 9 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0016 MAX. No. of Active Reflections= 36 1749 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.512256 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.02 0.03 -0.01 Reciprocal cell dimensions: 0.019172 0.019172 0.011999 90.00 90.00 60.00 Total number of reflections = 956 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00032953 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.001 0.004 0.019174 0.012001 Shifts 0.000 0.001 0.000000 0.000000 New -0.002 0.001 0.005 0.019174 0.012001 S.D. 0.003 0.007 0.000002 0.000003 Mosaic spread Old 0.481 Shifts 0.000 New 0.481 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.020 0.028 -0.006 Mosaic spread New 0.481 S.D. 0.006 Reciprocal cell parameters 0.019174 0.019174 0.012001 90.000 90.000 60.000 Real cell parameters 92.851 92.851 128.476 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009802 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006536 0.534555 -0.646247 0.544629 0.012877 0.018328 0.002286 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_100.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_100.osc Filename: ../images/original/mpr17_100.osc ************************************************ Processing Image 100 Phi 99.00 to 100.00 ************************************************ 1810 Reflections generated: 325 Fully recorded 1485 Partials 30 Overlapped reflections 44 Too wide in phi Number of partials extending over 2 to 4 images 1189 147 52 THERE ARE 1950 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 265 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.053mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: -0.0045 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.065mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0042 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.004 -0.019mm Background residual= 0.9 (peak scaled to 255) -0-0-0-1-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-0-1-0-0-0-1-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-1-0*1*1 2 3 2 2 1*1-1-1-0-0-0-0 -0-0-0-0-1*1 2 3 7 6 6 4 2*1-1-0-0-0-0 -0-0-0-0*1 2 4 7 F F E 8 4 1-1-0-0-0-0 -0-0-1*1*1 2 6 D P R P D 5 2*1-0-0-0-0 -0-0-1-1*1 2 8 H U Z U H 7 2*1-0-0-0-0 -0-0*1-1*1 2 7 G R X R G 6 2*1-0-0-0-0 -1-1-1-1*1 2 5 C I N H B 4 1-1-0-0-0-0 -1-0-1-1-1*1 3 6 8 B 8 5 2*1-0-0-0-0-0 -0-0-0-1-1*1*2 2 3 4 3 2*1*1-1-0*0-0-0 -0-0-0-0-1-1*1*1*2*2*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-1-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9861 147.92 1.0331 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.04 CCOM: -0.0046 MAX. No. of Active Reflections= 36 1736 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511535 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.02 0.03 -0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.012001 90.00 90.00 60.00 Total number of reflections = 980 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00030509 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.005 0.006 -0.011 0.019178 0.012006 Shifts 0.000 0.001 0.000000 0.000000 New -0.005 0.006 -0.010 0.019178 0.012005 S.D. 0.003 0.007 0.000002 0.000003 Mosaic spread Old 0.484 Shifts 0.000 New 0.484 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ -0.013 0.032 -0.016 Mosaic spread New 0.484 S.D. 0.005 Reciprocal cell parameters 0.019178 0.019178 0.012005 90.000 90.000 60.000 Real cell parameters 92.831 92.831 128.428 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009839 -0.000536 0.009805 -0.513055 0.263947 0.816764 0.010252 -0.005607 0.006538 0.534555 -0.646246 0.544629 0.012880 0.018332 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_101.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_101.osc Filename: ../images/original/mpr17_101.osc ************************************************ Processing Image 101 Phi 100.00 to 101.00 ************************************************ 1773 Reflections generated: 301 Fully recorded 1472 Partials 26 Overlapped reflections 42 Too wide in phi Number of partials extending over 2 to 4 images 1184 145 52 THERE ARE 1906 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 284 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9861 147.92 1.0330 10 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: -0.0014 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0003 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9861 147.92 1.0329 7 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: 0.0004 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.006 0.000mm Background residual= 1.0 (peak scaled to 255) -0-1-0-0-0-1-0-1-0-1-0-1-0-0-0-0-0-0-0 -0-1-0-0-0-1-0-1-1-1-0-0-0-0-0-0*0-1-0 -0-1-0-1-0-0-0-0-1-1-0-1-1-1-0-0-0-0-0 -0-0-0-1-0-0-0*1-1*1-1-1-0-1-0-0-1-0-0 -0-1-0-0-1-1-1*1*1*2*1*1-0-1-0-0-0-0-0 -0-1-0-0-1*1*1 2 2 4 2 3*1*1-1-1-1-0-0 -1-0-0-1-1*2 2 6 6 A 5 6 2*1-0-1-0-0-0 -0-0-0-1-1 2 4 A E L D C 4 2*1-1-0-1-0 -0-1-0-1*1 2 6 F M W N H 6 3*1*1-0-0-0 -0-1-1-1*1 3 7 G S Z U J 8 3*1-1-0-0-0 -0-1-1-1*1 2 6 E P S S F 7 2*1-1-0-0-0 -1-1-0*1*1 2 4 9 H H I 9 5 2-1*1-0-1-0 -1-1-0-0-1*1 2 4 8 7 9 4 3*1-1-0-0-0-0 -0-0-0-1-1-1*1 2 3 3 3 2*1*1-1-1-0-0-0 -0-1-0-1-0*1-1*1*1*1*1*1-1-1-1-0-0-0-0 -0-1-0-0-0*1-1-1*1*1-1-1-1-0-0-0-0-0-0 -0-1-0-0-0-1-0-1-1*1-1-1-1-1-0-0-0-0-0 -0-0-0-1-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9861 147.92 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.05 CCOM: 0.0055 MAX. No. of Active Reflections= 34 1704 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511202 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.01 0.03 -0.02 Reciprocal cell dimensions: 0.019178 0.019178 0.012005 90.00 90.00 60.00 Total number of reflections = 948 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00031924 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.006 0.007 0.006 0.019177 0.012003 Shifts 0.000 0.000 0.000000 0.000000 New 0.006 0.007 0.006 0.019177 0.012003 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.488 Shifts 0.000 New 0.488 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.008 0.025 -0.010 Mosaic spread New 0.488 S.D. 0.006 Reciprocal cell parameters 0.019177 0.019177 0.012003 90.000 90.000 60.000 Real cell parameters 92.838 92.838 128.449 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009839 -0.000536 0.009804 -0.513055 0.263947 0.816764 0.010251 -0.005607 0.006537 0.534555 -0.646246 0.544629 0.012879 0.018331 0.002286 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_102.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_102.osc Filename: ../images/original/mpr17_102.osc ************************************************ Processing Image 102 Phi 101.00 to 102.00 ************************************************ 1844 Reflections generated: 286 Fully recorded 1558 Partials 46 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1235 155 48 THERE ARE 1976 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9856 147.85 1.0334 10 -3 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0039 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0005 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9857 147.86 1.0333 10 -5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0004 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.007 -0.012mm Background residual= 1.3 (peak scaled to 255) -0-1-1-1-0-1-1-1-1-1-1-0-1-1-1-1-1-1-1 -1-1-1-0-1-1-1-0-1-1-0-0-0-1-0-1-0-0-1 -0-1-1-1-1-1-1-1-1-0-1-1-1-1-0-0-1-0-1 -1-1-0-0-1-0-1-1-1-1-1-1-1-1-1-1-1-0*0 -0-1-0-1-1-1*1*1*1*2*2*1-1-1-1-1-1-0-0 -0-1-1-1-1*1*2 2 3 3 3 2*1-1-1-1-1-0-1 -0-1-1-1-1*2 3 5 8 7 8 4 3*1-1-1-1-1-1 -0-1-1*1*1 2 5 9 H G I 9 5 2*1-1-1-1-0 -1-1-1*1*2 2 6 E Q S S G 8 3*2-1-0-1-0 -1-1-1-1*1 3 7 H T Z X K 9 3*1-1-1-1-1 -1-1-1-1*1 3 7 G Q Y R J 8 3-1*1-1-1-1 -1-1-1-1*1 3 5 B H N H D 5 2*1-1-1-0-0 -1-1-1-1*1*2 3 6 8 C 8 7 2*1-1-1-1-1-0 -1-1-1-1-1*1*2 3 4 5 3 3*2*1-1-1-1-1-0 -0-1-1*1-1*1*1*2*2*2*1*1-1-1-1-1-1-1-0 -1-1-0-0-1*1-1*1*1*1-1-1-0-1-1-0-0-1-1 -0*1*0-1-1-1*1-1*1-1-1-0-0-1-0-1-0-0-0 -0-1-0-0-1-0-1-1-1-1-1-1-1-1-1-0-1-0-0 -0-1-0-0-0-0-0-1-0-1-0-1-0-1*0-1-0-1-0 Refinement using reflections over entire image Final rms residual: 0.073mm; Weighted residual 0.5 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.00 0.9863 147.95 1.0328 23 -13 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.06 CCOM: 0.0139 MAX. No. of Active Reflections= 37 1750 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511296 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.01 0.03 -0.01 Reciprocal cell dimensions: 0.019177 0.019177 0.012003 90.00 90.00 60.00 Total number of reflections = 955 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 59 Sum of (RO-RC)/D*)**2 = 0.00029623 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.014 0.003 0.003 0.019176 0.012002 Shifts 0.000 0.000 0.000000 0.000000 New 0.014 0.003 0.003 0.019176 0.012002 S.D. 0.004 0.007 0.000002 0.000003 Mosaic spread Old 0.482 Shifts -0.001 New 0.481 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.008 0.011 -0.007 Mosaic spread New 0.481 S.D. 0.006 Reciprocal cell parameters 0.019176 0.019176 0.012002 90.000 90.000 60.000 Real cell parameters 92.840 92.840 128.462 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009803 -0.513055 0.263947 0.816764 0.010251 -0.005607 0.006537 0.534555 -0.646246 0.544629 0.012878 0.018330 0.002286 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_103.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_103.osc Filename: ../images/original/mpr17_103.osc ************************************************ Processing Image 103 Phi 102.00 to 103.00 ************************************************ 1838 Reflections generated: 292 Fully recorded 1546 Partials 40 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1234 148 52 THERE ARE 1958 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 302 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9863 147.94 1.0328 12 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0146 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured 1 reflections rejected because the gradient/(average background) is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9860 147.91 1.0331 8 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0165 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9860 147.90 1.0332 8 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0161 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0182 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0183 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0183 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0183 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0183 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0183 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9859 147.88 1.0333 7 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0183 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.000 0.010mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1-0-0-0-0*0-0-0-0-0 -0-0-0-0-0-0-0*1-0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*2*1*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 4 2 3*1*1-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 B 7 6 2*1*0-0-0-0-0 -0-0-0-0*1 2 4 B F N F B 4 2*1-0-0-0-0 -0-0-0-0*1 2 6 F O X P G 6 2*1-0-0-0-0 -0-0-0-0*1 2 7 H T Z U H 7 2*1-0-0-0-0 -0-0-0-0*1 2 6 E Q R Q D 6 2*1*1-0-0-0 -0-0-0-0*1 2 4 8 G F G 7 4 1*1*1-0-0-0 -0-0-0-0*1*1 2 4 8 7 7 3 2*1-0-0*0-0-0 -0-0-0-1-0*1*1 2 3 3 3 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 0.9861 147.91 1.0332 10 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0152 MAX. No. of Active Reflections= 33 1750 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510644 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.01 0.01 -0.01 Reciprocal cell dimensions: 0.019176 0.019176 0.012002 90.00 90.00 60.00 Total number of reflections = 937 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00034335 Rms Resid = 0.036 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.015 -0.003 0.012 0.019176 0.011995 Shifts 0.000 0.000 0.000000 0.000000 New -0.015 -0.003 0.012 0.019176 0.011996 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.486 Shifts -0.001 New 0.486 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.008 0.027 0.005 Mosaic spread New 0.486 S.D. 0.006 Reciprocal cell parameters 0.019176 0.019176 0.011996 90.000 90.000 60.000 Real cell parameters 92.839 92.839 128.530 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009798 -0.513055 0.263947 0.816764 0.010251 -0.005607 0.006533 0.534555 -0.646246 0.544629 0.012879 0.018330 0.002285 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_104.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_104.osc Filename: ../images/original/mpr17_104.osc ************************************************ Processing Image 104 Phi 103.00 to 104.00 ************************************************ 1836 Reflections generated: 301 Fully recorded 1535 Partials 46 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1224 146 45 THERE ARE 1970 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 262 Fulls and partials to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9856 147.84 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0057 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0051 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9857 147.85 1.0336 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: -0.0055 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.018 -0.003mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0 -0-0-1-0*0-0-0-0-0-0-1-1-0*0-0-0-0-0-0 -0-0-0-0-0-0-1-0-1-1-0-0-1-0-0-1-0-0-0 -0-0-0-0-0-0-0-1*1-1-1-1*1-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1*1-1-0-1-0-0-0-0 -0-0-0-0-1-1*1 2 2 3 3 2*1*1-0-1-0-0-0 -0-0-0-1-1*1 2 3 6 7 7 5 3*1-1-0-0-0-0 -0-0-0-0*1 1 3 7 E I G A 5 2*1-0-0-0-0 -0-0-0-1*1 2 5 C M T S H 7 2*1-1-0-0-0 -0-0-0-1*1 2 6 E Q Z W K 8 3*1-0-0-0-0 -0-0-0-0*1 2 5 C N V R I 8 2*1-0-0-1-0 -0-0-0-0*1 1 4 8 E J G B 5 2*1-1-0-0-0 -0-0-0-0-1*1 2 4 7 8 7 5 2*1*1-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 2 2*1*1*1-0-0-0-0 -0-0-0-0-1-1*1*1*1*1*1-1-1-0-1-0-0-0-0 -0-0-0-0-0-1-0-0-1*1*1-0-1-0-1-0-0-0-0 -0-0-0-0-0-0-0-1-0-0*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0 Refinement using reflections over entire image Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9857 147.85 1.0337 15 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0048 MAX. No. of Active Reflections= 34 1741 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510590 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): -0.01 0.03 0.01 Reciprocal cell dimensions: 0.019176 0.019176 0.011996 90.00 90.00 60.00 Total number of reflections = 1009 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 52 Sum of (RO-RC)/D*)**2 = 0.00034733 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.005 0.003 -0.006 0.019177 0.011997 Shifts -0.001 -0.001 -0.000001 0.000000 New -0.005 0.002 -0.007 0.019176 0.011997 S.D. 0.004 0.008 0.000002 0.000003 Mosaic spread Old 0.490 Shifts -0.001 New 0.488 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ -0.005 0.031 -0.001 Mosaic spread New 0.488 S.D. 0.006 Reciprocal cell parameters 0.019176 0.019176 0.011997 90.000 90.000 60.000 Real cell parameters 92.840 92.840 128.516 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009799 -0.513055 0.263947 0.816764 0.010251 -0.005607 0.006534 0.534555 -0.646246 0.544629 0.012878 0.018330 0.002285 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_105.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_105.osc Filename: ../images/original/mpr17_105.osc ************************************************ Processing Image 105 Phi 104.00 to 105.00 ************************************************ 1800 Reflections generated: 296 Fully recorded 1504 Partials 52 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1188 142 45 THERE ARE 1924 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 281 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9860 147.90 1.0333 16 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0076 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0021 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9863 147.94 1.0331 14 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0013 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.94 1.0331 14 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0007 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: 0.0002 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: 0.0002 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: 0.0002 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: 0.0002 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: 0.0002 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.93 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: 0.0002 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.014 0.001mm Background residual= 1.1 (peak scaled to 255) -1-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0 -1-0-0-0-1-1-1-0-1-0-0-0-0-1-0-0-0-0-0 -1-0-1-0-1-0-1-1-1-0-0-0-0-0-0-0-0-0-0 -1*1*1-1-0-0-1-1*1-0-1-1-0-0-0-0-0-0-0 -1-1-1-0-1-1*1*1*1*1*1*1*1-0-0-0-0-0-0 -1-1-1-0-1*1*2 2 3 3 3 2*1-1-0-0-0-0-0 -1-1-1-0*1*1 3 4 8 7 8 4 3*1-1-0-0-0-0 -1-1-1-0*1 2 5 9 I H G 8 4 1-1-0-1-0-0 -1-0*1-1*1 2 7 F R T Q D 6 2*1-0-1-0-0 -1-0-1-1*1 3 9 J V Z T G 6 2*1-0-0-0-0 -1-0-1-1*1 2 8 H Q U N E 5 2*1-1-0-0-0 -0-0-1-1*1 2 5 B G K E 9 3 1*1-0-0-0-0 -0-0-1-1-1*2 3 5 7 9 6 4 1*1-0-0-0-0-0 -1-0-1-0-1*1*1 2 3 3 2 2*1-0-0-0-0-0-0 -0*0-1-0-1-1*1*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-0-1-0*1-1-0-1-0-1-0-1-1-0-0-0-0 -0-0-0-0-1-0-1-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -1-0-0-0-1-0-0-0-0-0-0-0-0-0-1-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9859 147.88 1.0335 13 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0032 MAX. No. of Active Reflections= 32 1698 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510812 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.00 0.03 0.00 Reciprocal cell dimensions: 0.019176 0.019176 0.011997 90.00 90.00 60.00 Total number of reflections = 981 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 58 Sum of (RO-RC)/D*)**2 = 0.00034499 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 0.005 0.001 0.019178 0.012002 Shifts -0.001 -0.002 0.000000 0.000000 New -0.003 0.004 -0.001 0.019178 0.012002 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.492 Shifts -0.002 New 0.490 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.000 0.033 -0.003 Mosaic spread New 0.490 S.D. 0.006 Reciprocal cell parameters 0.019178 0.019178 0.012002 90.000 90.000 60.000 Real cell parameters 92.830 92.830 128.461 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009840 -0.000536 0.009803 -0.513055 0.263947 0.816764 0.010252 -0.005608 0.006537 0.534555 -0.646246 0.544629 0.012880 0.018332 0.002286 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_106.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_106.osc Filename: ../images/original/mpr17_106.osc ************************************************ Processing Image 106 Phi 105.00 to 106.00 ************************************************ 1800 Reflections generated: 293 Fully recorded 1507 Partials 64 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1178 143 46 THERE ARE 1925 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 283 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.90 1.0332 10 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0042 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9860 147.91 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0047 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.010 0.023mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*1*1*0-0-0-0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 4 3 2*1*1-0-0-0-0-0 -0-0-0*0*1*1 2 6 9 B 8 5 2*1*0-0-0-0-0 -0-0-0-0*1 2 5 B I N H A 4 1-0-0-0-0-0 -0-0-0-0*1 2 7 G S X Q E 5 2*1-0-0-0-0 -0-0-0-0*1 2 7 H U Z T F 5 2*1-0-0-0-0 -0-0-0*1*1 2 6 E O R N C 5 1-0-0-0-0-0 -0-0-0-0*1 1 3 8 E G D 7 3 1-0-0-0-0-0 -0-0-0-0*1*1 2 4 6 7 6 3 1*0-0-0-0-0-0 -0-0-0-0-0*0*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*0*0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9860 147.89 1.0331 12 -11 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.04 CCOM: 0.0075 MAX. No. of Active Reflections= 32 1688 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511185 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.00 0.03 0.00 Reciprocal cell dimensions: 0.019178 0.019178 0.012002 90.00 90.00 60.00 Total number of reflections = 968 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 64 Sum of (RO-RC)/D*)**2 = 0.00032407 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.008 0.008 -0.019 0.019175 0.012007 Shifts 0.000 0.001 0.000000 0.000000 New 0.008 0.008 -0.018 0.019175 0.012006 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.487 Shifts -0.002 New 0.485 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.006 0.024 -0.021 Mosaic spread New 0.485 S.D. 0.006 Reciprocal cell parameters 0.019175 0.019175 0.012006 90.000 90.000 60.000 Real cell parameters 92.846 92.846 128.415 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009806 -0.513055 0.263947 0.816764 0.010250 -0.005607 0.006539 0.534555 -0.646246 0.544629 0.012878 0.018329 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_107.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_107.osc Filename: ../images/original/mpr17_107.osc ************************************************ Processing Image 107 Phi 106.00 to 107.00 ************************************************ 1840 Reflections generated: 291 Fully recorded 1549 Partials 48 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1227 160 46 THERE ARE 1968 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 287 Fulls and partials to be measured Final rms residual: 0.032mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9859 147.89 1.0332 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: -0.0045 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: -0.0063 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9860 147.90 1.0332 12 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0062 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.001 0.012mm Background residual= 1.0 (peak scaled to 255) -0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0*0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-1-0-0-0-0-1-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-1-1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*2*1*1*1-0-0-0-0-0-0 -0-0-0-1-0*1*1 3 3 5 3 2*2-1-1-0-0-0-0 -0-0-1-1*1*1 3 5 9 C 9 6 3*1-1-1-0-0-0 -0-0-0-1*1 2 5 A I N J A 5 2*1-0-1-0-0 -0-0-1*1*1 2 7 F R X T G 7 2*1*1-0-0-0 -0-0-0-1*1 2 7 I U Z W J 8 3*1-1-0-0-0 -0-0-0-1*1 2 6 F Q T Q G 6 2*1*1-0-0-0 -0-0-0-0*1 2 5 A G I G A 4 2*1*1-0-1-0 -0-0-0-1*1*2 3 5 7 9 7 5 2*1-0-0-0-1-0 -0-0*0-1-0*1*2 3 3 4 2 2*1*1-0-1-0-0-0 -1-0-0-1-1*1*1*2*2*2*1*1-1-1-0-0-0-0-0 -0-0-0-0-1-1-1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-1-0-1*1-1*1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.068mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9861 147.92 1.0331 16 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0012 MAX. No. of Active Reflections= 36 1745 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510986 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.01 0.02 -0.02 Reciprocal cell dimensions: 0.019175 0.019175 0.012006 90.00 90.00 60.00 Total number of reflections = 958 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 65 Sum of (RO-RC)/D*)**2 = 0.00029825 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.001 0.009 -0.003 0.019173 0.012009 Shifts 0.000 0.003 -0.000001 -0.000002 New 0.001 0.009 0.000 0.019172 0.012007 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.480 Shifts -0.002 New 0.478 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.014 0.020 -0.020 Mosaic spread New 0.478 S.D. 0.006 Reciprocal cell parameters 0.019172 0.019172 0.012007 90.000 90.000 60.000 Real cell parameters 92.858 92.858 128.404 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009836 -0.000536 0.009807 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006540 0.534555 -0.646246 0.544630 0.012876 0.018327 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_108.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_108.osc Filename: ../images/original/mpr17_108.osc ************************************************ Processing Image 108 Phi 107.00 to 108.00 ************************************************ 1793 Reflections generated: 298 Fully recorded 1495 Partials 66 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1158 153 52 THERE ARE 1929 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 275 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9866 147.98 1.0326 13 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0093 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9866 147.99 1.0325 15 -21 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0105 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0110 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9866 148.00 1.0324 15 -22 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0109 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.005 0.004mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*0*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 2*1-0-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 9 7 4 2*1-0-0-0-0-0 -0-0-0-0*1 1 4 9 G K F 9 4 1*1-0-0-0-0 -0-0*0*0*1 2 6 E P V P E 6 2*1-0-0-0-0 -0-0*0*0*1 2 7 H U Z T H 6 2*1*0-0-0-0 -0-0*0-0*1 2 6 F P S P E 5 2*1*0-0-0-0 -0-0*0-0*1 2 4 A G H F 9 3 1-0-0-0-0-0 -0-0-0*0*1*1 2 5 7 7 7 4 2*1-0-0-0-0-0 -0-0-0-0*0*1*1 2 3 2 2 1*1*0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*0-0-0-0-0-0*0-0 -0-0-0-0-0-0-0-0*1*0*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0 Refinement using reflections over entire image Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9862 147.93 1.0329 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0073 MAX. No. of Active Reflections= 32 1681 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510050 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.01 0.02 -0.02 Reciprocal cell dimensions: 0.019172 0.019172 0.012007 90.00 90.00 60.00 Total number of reflections = 960 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 53 Sum of (RO-RC)/D*)**2 = 0.00029243 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 0.004 -0.010 0.019173 0.012012 Shifts -0.001 0.003 0.000000 -0.000002 New -0.007 0.003 -0.007 0.019173 0.012010 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.487 Shifts -0.001 New 0.486 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.020 0.026 -0.028 Mosaic spread New 0.486 S.D. 0.005 Reciprocal cell parameters 0.019173 0.019173 0.012010 90.000 90.000 60.000 Real cell parameters 92.857 92.857 128.374 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009809 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006541 0.534555 -0.646246 0.544629 0.012876 0.018327 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1793 Reflections generated: 305 Fully recorded 1488 Partials 30 Overlapped reflections 43 Too wide in phi Number of partials extending over 2 to 4 images 1188 155 49 THERE ARE 1929 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 97 Phi 96.00 to 97.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 5.4 -0.005 -0.004 723 2.48 2.74 1953.2 27.0 0 1 490 0.974 2 6 63 63 136 21 19 2.4 0.014 -0.012 1205 0.33 -0.04 1931.5 12.6 0 0 661 0.989 3 6 63 136 193 21 21 4.8 0.028 -0.018 689 2.03 -2.32 1858.0 16.8 0 0 870 0.971 4 63 136 6 63 19 21 2.7 -0.007 0.005 2699 0.09 0.22 1981.8 11.7 68 121491 0.985 5 63 136 63 136 19 19 0.8 0.005 -0.005 1911 -0.17 -0.01 1585.9 6.5 0 98 337 1.000 6 63 136 136 193 19 21 1.6 0.003 -0.004 2676 -0.09 -0.46 1931.6 7.7 10 41789 0.998 7 136 193 6 63 21 21 3.6 -0.003 0.018 755 -2.97 3.26 1922.3 20.6 96 0 673 0.961 8 136 193 63 136 21 19 2.1 -0.001 -0.002 1258 -0.12 0.01 1980.1 7.8 0 2 556 0.988 9 136 193 136 193 21 21 3.0 -0.007 -0.005 804 -2.53 -2.60 1904.1 8.4 0 3 710 0.982 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 723 RMSBG 5.4 Profile factor 0.52 -]-0-0-1-0-1-0-1-0-0-0-0-]-]-]-]-]-]-]-]-] -0-1-0-0-1-1-1-1-1-0-0-0-0-]-]-]-]-]-]-]-] -0-0-0-1-0-1-1-1-1-1-0-0-0-0-0-0-]-]-]-]-] -]-0-1-1-1-1-1-2-2-2-1-1-0-0-0-0-0-0-0-0-] -]-0-0-1-0-1-2 3 3 3 3 3 1 1-0-1-0-0-0-0-] -0-0-0-0-1-2 3 4 5 6 5 5 3 2 2-2-1-0-0-0-] -]-1-0-0-1 2 4 5 7 8 A 9 7 5 3 1-1-1-0-0-] -]-0-0-0 1 2 4 6 A D G G D 8 4 2 1-1-0-]-] -]-0-0-0 1 3 5 8 E K P O J C 6 3 1-1-0-]-] -]-0-0-0 2 3 5 A I S W U M D 7 4 2-1-0-0-0 -]-0-0-0 1 3 6 C L V Z V M D 7 3 2-1-0-0-] -]-]-0-0 1 3 6 C L S V R J B 6 3 2-1-1-0-] -]-]-]-0 1 3 5 B H M N K D 8 4 2 2-1-0-0-] -]-]-]-0 1 2 5 9 D G G D 8 5 3 2 1-0-0-0-] -]-]-0-0-0 2 4 6 9 A A 8 5 3 2 1-1-0-0-0-0 -]-]-0-]-0-0 3 5 6 7 7 5 4 2 2-2-0-1-0-0-0 -]-]-]-]-0-1-1 3 5 5 5 4 3 1-1-1-0-0-0-0-] -]-]-]-]-]-1-1-3-4-4-3-3-2-1-0-1-0-0-0-0-] -]-]-]-]-0-0-0-2-3-3-2-2-1-0-1-1-0-0-0-0-0 -]-]-]-]-]-]-0-1-1-1-0-0-0-0-0-0-0-]-]-0-0 -]-]-]-]-]-]-0-0-0-1-0-0-1-0-0-0-]-0-0-]-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1205 RMSBG 2.4 Profile factor 0.51 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-] -]-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-]-0-] -]-0-0-0-0-0-0-1-1-1-1-1-1-1-1-1-0-0-0-0-0 -0-0-0-0-0-0-0 1 2 2 2 2 2 1-1-1-0-0-0-0-] -]-0-0-0-0-0 1 2 3 4 5 5 4 3 2-1-1-0-0-0-] -0-0-0-0-0 1 2 4 6 9 B B 9 6 3 1-0-0-0-0-0 -]-0-0-0-0 1 2 6 B H L K G A 5 2-1-0-0-0-0 -]-0-0-0-1 2 3 8 G Q V T M D 6 2-1-0-0-0-] -0-0-0-0-1 2 4 A J U Z X O E 6 3-1-0-0-0-] -0-0-0-0-1 2 4 A I Q V T L C 5 2-0-0-0-0-] -0-0-0-0-0 2 4 8 E J M K E 8 4 2-0-0-0-0-] -]-0-0-0-0 1 3 6 A C D B 8 4 2 1-0-0-0-0-] -0-0-0-0-0-1 2 4 6 7 7 5 4 2 1-1-0-0-0-0-] -]-0-0-0-0-1-1 2 3 4 3 3 2 1-1-0-0-0-0-0-] -]-0-0-0-0-0-1-1-2-2-1-1-1-1-0-0-0-0-0-0-] -]-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 689 RMSBG 4.8 Profile factor 0.44 -]-]-0-]-]-]-]-0-0-0-0-0-0-]-]-]-]-0-]-0-0 -]-0-0-0-0-0-]-0-0-0-0-0-0-]-]-0-]-0-0-0-0 -0-1-0-1-1-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-1-1-2-2-2-0-0-0-0-0-1-0-0-0-0-0-0-0-1-0 -]-0-1-2-2-2-1 1 0 1 1 1 0 1-0-1-0-0-0-1-0 -]-0-1-2-1-2 1 1 1 2 2 3 2 2 1-0-0-0-1-0-0 -]-0-0-1-1 1 2 2 4 4 6 5 5 3 2 2-1-1-1-0-0 -]-]-0-0 1 1 2 4 8 A C C 9 6 3 2 2-1-0-0-] -]-]-]-0 0 1 3 7 C I M K G A 5 3 2-1-0-0-] -]-]-0-0 1 2 4 8 G P V S M E 7 3 2-1-1-0-] -]-0-0-0 1 2 5 A I T Z X Q G 9 4 2-0-0-0-] -]-0-0-0 1 2 5 A H Q W U O F 8 4 1-1-0-0-] -]-0-0-0 0 2 5 9 E K N N H B 6 3 1-0-0-0-0 -]-0-0-0 1 2 4 6 A D E E A 7 4 2 1-1-]-0-] -0-]-0-0-0 1 3 4 6 7 7 7 5 3 2 1-0-0-0-0-] -]-0-0-0-0-1 2 2 3 4 4 3 2 1 1-0-0-0-]-0-] -]-]-]-0-0-1-1 1 2 2 2 1 1 0-0-0-0-0-0-0-] -]-0-]-0-0-0-0-0-1-1-2-1-0-1-1-0-0-]-]-0-] -]-]-]-0-0-0-0-1-2-2-1-1-1-0-0-0-0-0-0-]-0 -]-]-]-]-0-0-1-1-2-1-1-1-0-1-0-0-0-0-]-]-] -]-]-]-]-0-0-0-1-2-3-2-1-0-0-0-0-0-]-]-]-] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2699 RMSBG 2.7 Profile factor 0.49 *]*]*]*0*0*0*0*0*0*0*0-0-0-]-]-]-]-]-] -]*0*0*0*0*0*0*0*0*0*0-0-0-]-0-]-]-]-] -0-0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-]-]-] -0-0-0-0*0*0*0*0*1-1-1-1-0-0-0-0-0-]-] -0-0-0-0-0-0-0-1-1-2-1-1-1-0-0-0-0-]-] -0-0-0-0-0-1 1 2 3 3 3 2 1-1-0-0-0-0-0 -0-0-0-0-1 1 3 5 7 7 6 4 2 1-0-0-0-0-0 -0-0-0-1 1 2 5 9 D E C 8 4 2 1-1-0-0-0 -0-0-0-1 2 3 8 E L N K C 6 3 1-1-0-0-0 -0-0-0-1 2 4 9 J T W R H 8 4 2-1-0-0-0 -0-0-0-1 2 4 A K V Z U J 9 4 2-1-0-0-0 -0-0-0-1 1 4 9 I R V R H 8 4 2-1-0-0-0 -0-0-0-1 1 3 6 D K M J D 6 3 1-1-0-0-0 -0-0-0-0 1 2 4 8 C D C 8 4 2 1-0-0-0-0 -0-0-0-0-1 1 3 5 6 7 6 4 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 3 3 2 1-0-0-0-0-0-0 -]-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0*0*0*0*0*0-0-0-0-0 -]-]-0-0-0-0-0-0-0*0*0*0*0*]*]*0*0-0-0 -]-0-0-0-]-0-0-0*0*0*]*]*]*]*]*]*0*0-0 -]-]-]-]-]-]-0-0*0*0*]*]*]*]*]*]*0*0*0 Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1911 RMSBG 0.8 Profile factor 0.53 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 7 4 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 9 F I G A 4 1-0-0-0-0-0 -0-0-0-0-1 2 6 E O T Q G 7 2-1-0-0-0-0 -0-0-0-0-1 2 7 H T Z U J 8 2-1-0-0-0-0 -0-0-0-0-1 2 6 F P V R H 7 2-0-0-0-0-0 -0-0-0-0-0 1 4 A G K H A 4 1-0-0-0-0-0 -0-0-0-0-0-1 2 5 8 9 8 4 2-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2676 RMSBG 1.6 Profile factor 0.50 -0-0-0-0*0*0*0*0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 3 4 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 3 6 A B A 7 4 2-1-0-0-0-0 -0-0-0-0 1 3 6 B I L J D 6 3 1-0-0-0-0 -0-0-0-1 1 4 8 G P V R I 9 3 1-0-0-0-0 -0-0-0-1 2 4 9 I T Z V L A 4 1-1-0-0-0 -0-0-0-1 2 4 9 H Q V S J 9 3 1-0-0-0-0 -0-0-0-0 1 3 7 C J M J D 6 3 1-0-0-0-0 -0-0-0-0-1 2 4 7 A C A 7 4 2-1-0-0-0-0 -0-0-0-0-1-1 2 3 5 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0-1-1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0*0*0*0*0*0-0-0-0-0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 755 RMSBG 3.6 Profile factor 0.50 *]*]*]*]*]*]*]*]*]*]*0-0-0-0-0-0-0-]-]-0-] *]*]*]*]*]*]*]*0*0*0*0-1-0-0-0-0-0-]-0-]-] *]*]*]*]*]*]*0*0*0*1-1-2-2-2-0-0-0-0-0-0-] *]*]*]*]*]*0*0*0*1-1-2-3-3-3-1-1-0-0-0-0-] -]*]*]*]*]*0*1*1 1 2 3 4 4 4-2-1-0-0-0-]-0 -]-]-]-]-]-1 1 2 3 4 4 5 4 3 3-2-1-0-0-]-] -]-]-]-0-0 1 3 4 6 7 7 6 5 4 3 2-1-0-0-0-] -]-]-]-0-0 2 4 9 C E E B 8 5 3 2-0-1-0-]-] -]-]-]-0-0 3 6 D J N N J C 7 4 2-1-1-0-0-] -]-0-]-0-1 3 8 F O V W S I A 5 2-1-1-0-]-] -]-0-0-0-1 3 7 F P X Z V M C 6 3-1-0-0-0-] -]-0-0-1-1 2 6 B K R V S L D 6 3-1-0-0-0-0 -0-0-0-0-1 2 4 7 D J M K G A 6 2-0-0-]-0-] -0-0-0-0-0 2 3 4 7 A C C A 7 4 2-0-0-0-]-] -0-0-0-0-1 1 2 3 4 5 6 6 5 4 3 1-0-0-]-]-] -]-0-0-0-1-1 1 2 2 3 3 3 3 3 2-1-0-0-]-]-] -]-0-0-1-0-1-1 1 1 1 2 2 1*2*1*1*0*0*]*]-] -0-0-0-0-0-1-1-1-1-1-1-1*1*1*1*1*0*]*]*]*] -0-]-0-0-0-0-1-1-1-1-0*0*0*0*1*0*0*]*]*]*] -0-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*]*]*] -0-0-0-0-0-0-0-0-0-0*1*0*0*0*0*0*]*]*]*]*] Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1258 RMSBG 2.1 Profile factor 0.48 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 -]-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-] -0-0-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0-0 -]-0-0-0-0-1 2 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -0-0-0-0-1 1 3 5 8 A A 8 6 4 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 9 E J K H C 6 3 2-1-0-0-0-0 -0-0-0-0-1 2 6 C K R U R I A 5 2-1-0-0-0-0 -0-0-0-0-1 2 6 D M V Z V M C 6 2-1-0-0-0-0 -0-0-0-0-1 2 5 B J R V S K C 6 3-1-1-0-0-0 -0-0-0-0-1 1 3 7 D I K J E 9 4 2-1-1-0-0-0 -0-0-0-0-0 1 2 4 6 9 A A 8 5 3 1-1-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 4 2 1-1-0-0-0-0-0 -]-0-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 804 RMSBG 3.0 Profile factor 0.46 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-]-0-]-] -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-]-]-]-]-] -0-]-0-0-0-0-0-1-1-1-0-1-0-1-0-0-]-]-]-]-] -]-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-]-]-0-0 -]-0-0-0-0-1-1 1 2 2 1 1 1 1-0-0-0-0-0-0-] -0-0-0-0-1-1 2 2 3 3 3 3 2 2 1-0-1-0-]-0-] -]-0-0-1-1 2 2 3 5 6 6 6 5 3 2 1-1-0-0-0-] -0-0-0-1 1 2 3 5 9 B C B 9 6 3 2 1-0-0-]-] -0-0-0-1 1 3 5 9 F K M J E 9 5 2 1-0-0-0-] -0-0-0-1 2 3 7 D K S V R K C 6 3 1-1-0-0-0 -0-0-0-1 2 3 8 F N W Z V M D 7 3 2-1-0-0-0 -0-]-0-1 2 4 7 E N U W S J C 6 3 1-1-0-0-0 -0-0-0-1 1 3 6 B H M N J E 9 5 3 1-1-0-0-] -0-0-0-0 1 2 3 6 A D D B 8 6 3 2 1-0-0-0-0 -]-0-0-0-0 1 2 3 5 6 6 6 5 3 2 2-1-1-0-0-0 -]-]-0-0-0-1 1 2 2 3 3 3 3 2 1-1-1-0-0-0-0 -0-0-]-0-0-0-0 1 2 2 2 2 1 1-1-1-0-0-0-0-] -]-0-]-]-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-] -]-]-]-]-]-0-0-0-0-1-1-1-1-1-1-0-0-0-]-0-] -]-]-]-0-]-0-0-0-0-1-0-1-1-1-0-0-0-0-0-0-0 -]-]-]-]-]-0-0-0-0-0-0-0-0-1-0-0-0-0-]-0-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -3 -2 -28 -275.0 -894.7 1031 928 1168 86 1.1 0.0 5.2 -40.5 528.5 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.3 have been rejected as outliers in the determination of the detector error 1731 Spots measured on this image 307 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 229 766 219 182 133 98 65 22 15 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.8 0.9 1.0 1.2 1.3 1.5 227. 182. 186. 204. 214. 240. 311. 478. 857. 2406. 227. 183. 186. 206. 214. 237. 305. 467. 843. 2423. Maximum Intensity= 337313 Minimum Intensity= -552 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 32 37 34 33 46 53 58 307 100402 15207 12718 5531 3366 2506 1022 251 9270 1444 303 258 221 229 225 187 163 274 60.8 39.5 39.1 22.3 13.8 10.2 5.3 1.5 18.3 Profile fitted partials: Number 59 119 139 187 208 223 242 247 1424 32961 10164 7573 6200 2809 1479 773 193 4575 517 250 247 259 246 222 190 164 232 40.6 25.6 22.1 17.5 9.3 5.7 3.7 1.1 11.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 32 37 34 33 46 53 58 307 99963 14811 12284 5488 3457 2581 1089 296 9193 1377 293 305 239 231 221 186 163 277 64.2 38.8 30.8 18.8 13.6 10.0 5.6 1.8 17.0 Summation integration partials Number 59 119 139 187 208 223 242 247 1424 32866 9975 7344 6087 2954 1566 840 216 4568 517 250 247 259 246 222 190 164 232 40.5 25.1 21.5 17.2 9.9 6.1 4.1 1.3 11.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 499 584 1559 2251 3072 4147 3252 SIGMA(IMEAN) 190 194 204 211 222 328 229 NUMBER 205 81 65 64 115 127 84 %age recorded 60 70 80 90 100 FULL IMEAN 8846 4097 6594 9791 7117 9193 SIGMA(IMEAN) 448 239 293 404 370 493 NUMBER 112 114 95 111 251 307 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1031277 202 36 29 9 43 10 14 6 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.6 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.026 -0.001 3 -0.011 -0.042 0 0.000 0.000 0 0.000 0.000 32 0.013 -0.004 33 -0.017 -0.003 0 0.000 0.000 0 0.000 0.000 46 0.014 0.007 27 0.002 0.014 0 0.000 0.000 0 0.000 0.000 11 -0.011 0.017 6 0.015 0.022 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1719 Reflections written to MTZ file with batch number 97 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 2 0 0 0 0 0 0 10 Nhkls 0 0 4 1 0 0 0 0 0 0 5 Rfactor 0.000 0.000 0.076 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.054 SDratio 0.00 0.00 0.73 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.67 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 2 0 2 2 0 Nhkl 0 1 1 1 0 1 1 0 Rfactor 0.000 0.057 0.012 0.085 0.000 0.098 0.021 0.000 SDratio 0.00 0.22 0.07 1.23 0.00 0.74 0.33 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 98 Phi 97.00 to 98.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 2 4 0 872.3 300.9 919 1039 125545 1700 1.2 0.0 -6.8 33.1 959.7 Background plane gradient too steep -2 -4 0 24 320.3 -1493.8 1088 986 509 106 1.2 0.0 -0.3 52.3 944.0 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1722 Spots measured on this image 300 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 201 775 221 185 159 95 44 28 14 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.8 0.9 1.0 1.1 1.1 0.0 0. 183. 187. 204. 216. 240. 318. 488. 831. 2064. 0. 183. 188. 206. 216. 235. 306. 467. 787. 2064. Maximum Intensity= 333714 Minimum Intensity= -596 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 20 34 38 47 48 49 54 300 39565 16315 16301 6472 3995 2482 1153 234 6327 527 319 286 224 237 231 187 159 233 58.4 45.7 48.2 26.0 16.0 10.3 5.8 1.4 19.1 Profile fitted partials: Number 65 126 139 180 202 225 235 250 1422 42839 9980 6022 4895 3031 1546 701 191 4875 643 244 224 243 252 224 191 166 236 43.9 27.5 20.1 15.2 9.7 6.1 3.4 1.1 11.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 20 34 38 47 48 49 54 300 39230 15842 15752 6298 3989 2634 1223 262 6240 593 302 343 246 244 225 186 159 243 48.8 45.1 38.3 21.6 14.5 10.3 6.1 1.6 16.9 Summation integration partials Number 65 126 139 180 202 225 235 250 1422 42670 9785 5838 4871 3276 1651 775 238 4901 643 244 224 243 252 224 191 166 236 43.8 26.9 19.6 15.3 10.4 6.5 3.8 1.4 11.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 442 674 2106 1570 2063 3690 4176 SIGMA(IMEAN) 191 193 226 200 209 245 284 NUMBER 180 96 80 64 119 131 87 %age recorded 60 70 80 90 100 FULL IMEAN 5532 10538 5880 7962 9363 6240 SIGMA(IMEAN) 299 525 266 485 407 288 NUMBER 107 113 93 115 237 300 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1071260 209 33 18 13 35 23 11 11 1 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.9 for PARTIALS 5.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.015 -0.017 3 -0.066 -0.060 0 0.000 0.000 0 0.000 0.000 38 -0.005 -0.027 26 -0.015 0.001 0 0.000 0.000 0 0.000 0.000 42 0.002 0.008 40 -0.011 0.016 0 0.000 0.000 0 0.000 0.000 8 -0.001 0.012 3 -0.013 0.004 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1714 Reflections written to MTZ file with batch number 98 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.079 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.079 SDratio 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 2 0 0 0 Nhkl 0 0 0 0 1 0 0 0 Rfactor 0.000 0.000 0.000 0.000 0.079 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 99 Phi 98.00 to 99.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 0 -3 0 -900.5 478.0 902 867 100097 2293 1.1 2.3 -11.0 -33.3 1078.7 Background plane gradient too steep -2 -2 1 10 459.4 -904.0 1032 999 138 97 1.0 0.0 24.5 31.3 818.9 Background plane gradient too steep -2 -4 0 40 320.2 -1493.7 1087 985 7054 161 1.2 0.0 1.3 52.5 907.1 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 10.4 have been rejected as outliers in the determination of the detector error 1749 Spots measured on this image 294 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 199 747 234 176 177 107 68 24 14 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.1 1.2 1.2 2.4 222. 179. 187. 205. 215. 237. 310. 499. 817. 2781. 222. 179. 187. 205. 215. 235. 308. 487. 794. 2934. Maximum Intensity= 454360 Minimum Intensity= -819 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 28 36 45 40 39 43 46 294 75023 22144 13779 7272 3986 4482 1227 288 10609 1100 406 283 240 236 288 186 159 296 65.8 51.5 39.2 27.3 15.6 9.8 5.9 1.8 22.2 Profile fitted partials: Number 62 122 150 184 206 235 250 246 1455 36162 10810 7730 6208 2600 1754 850 222 4864 563 252 248 256 245 225 191 165 235 37.0 28.3 21.8 18.2 8.8 6.6 4.1 1.3 11.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 28 36 45 40 39 43 46 294 74614 21477 13239 7080 4021 4817 1395 331 10507 1044 380 320 256 239 253 184 159 293 63.2 51.6 32.1 23.4 14.8 11.2 6.7 2.0 20.9 Summation integration partials Number 62 122 150 184 206 235 250 246 1455 36131 10627 7475 6078 2733 1903 925 271 4869 563 252 248 256 245 225 191 165 235 37.1 27.8 21.2 17.9 9.3 7.3 4.5 1.6 11.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 451 714 2439 1348 2414 2675 2876 SIGMA(IMEAN) 188 190 228 200 217 224 220 NUMBER 185 110 65 61 121 110 105 %age recorded 60 70 80 90 100 FULL IMEAN 4823 9725 6883 8671 9534 10507 SIGMA(IMEAN) 279 476 302 498 520 501 NUMBER 107 120 103 124 244 294 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1151305 198 41 18 5 18 21 10 12 3 2 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.0 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.071 -0.022 3 0.048 -0.049 0 0.000 0.000 0 0.000 0.000 43 0.007 -0.020 39 0.018 0.004 0 0.000 0.000 0 0.000 0.000 32 -0.003 0.010 49 -0.010 0.009 0 0.000 0.000 0 0.000 0.000 7 -0.036 -0.035 11 -0.028 0.027 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1736 Reflections written to MTZ file with batch number 99 Monitored reflections (more than 5.0 sds from weighted mean) DPHIS,DPHIE are the angular distance of the start of the spot from start of the oscillation and the end of the spot from the end of the oscillation respectively. h k l IMEAN SD Max dev h k l I SD IX IY PHI WIDTH DPHIS DPHIE Status 14 9 19 926.4 89.8 31.7 14 -23 -19 743. 90. 1393 420 98.576 0.720 0.22 0.06 Fully recorded 23 -9 -19 45231. 1399. 810 265 98.504 0.557 0.23 0.22 Fully recorded Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 0 0 0 0 0 0 0 8 Nhkls 0 0 4 0 0 0 0 0 0 0 4 Rfactor 0.000 0.000 0.930 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.930 SDratio 0.00 0.00 15.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15.81 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 0 2 2 2 Nhkl 0 0 1 0 0 1 1 1 Rfactor 0.000 0.000 0.016 0.000 0.000 0.968 0.169 2.842 SDratio 0.00 0.00 0.23 0.00 0.00 31.60 0.59 0.72 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 100 Phi 99.00 to 100.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -2 1 88 459.4 -904.1 1032 999 610 99 1.0 0.0 25.1 31.3 812.6 Background plane gradient too steep -2 -4 0 -37 320.2 -1493.9 1087 985 1565 113 1.2 0.0 0.2 53.1 901.1 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.7 have been rejected as outliers in the determination of the detector error 1736 Spots measured on this image 325 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 213 769 209 197 166 103 43 22 14 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.9 0.9 0.9 0.9 1.2 1.2 1.1 0. 180. 185. 208. 215. 241. 318. 473. 776. 2075. 0. 181. 186. 208. 215. 237. 305. 462. 760. 2045. Maximum Intensity= 244596 Minimum Intensity= -513 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 29 30 38 44 55 59 56 325 70635 19193 11086 8868 3813 2204 1101 176 7935 985 351 241 236 248 230 191 157 258 65.1 44.3 37.8 34.4 14.9 8.9 5.4 1.1 19.0 Profile fitted partials: Number 54 122 152 177 197 229 232 248 1411 29999 9774 6659 4717 2805 1879 708 191 4149 480 239 236 241 245 226 190 167 226 38.1 27.3 20.2 14.8 9.6 7.1 3.5 1.1 11.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 29 30 38 44 55 59 56 325 70275 18678 10758 8677 4146 2344 1199 224 7916 989 347 280 272 251 226 192 155 265 61.2 42.2 30.7 27.0 14.7 9.3 5.6 1.4 17.2 Summation integration partials Number 54 122 152 177 197 229 232 248 1411 29914 9564 6510 4706 2981 2011 800 225 4177 480 239 236 241 245 226 190 167 226 38.1 26.7 19.9 15.0 10.2 7.6 3.9 1.3 11.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 432 842 1199 1422 2079 5235 3924 SIGMA(IMEAN) 191 194 197 198 208 336 246 NUMBER 189 95 90 73 120 124 84 %age recorded 60 70 80 90 100 FULL IMEAN 4923 4420 5836 10059 7448 7916 SIGMA(IMEAN) 247 263 308 506 341 378 NUMBER 114 89 89 98 246 325 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 881279 234 36 10 15 8 29 23 12 2 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 5.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.039 -0.086 1 -0.022 -0.024 0 0.000 0.000 0 0.000 0.000 40 0.017 0.003 37 0.003 0.000 0 0.000 0.000 0 0.000 0.000 43 -0.013 0.010 38 0.007 -0.014 0 0.000 0.000 0 0.000 0.000 6 -0.038 0.023 11 0.015 0.022 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 3 1726 Reflections written to MTZ file with batch number 100 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 2 2 0 0 0 0 0 0 8 Nhkls 0 2 1 1 0 0 0 0 0 0 4 Rfactor 0.000-0.655 0.010 0.103 0.000 0.000 0.000 0.000 0.000 0.000 0.136 SDratio 0.00 0.64 0.05 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.89 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 2 2 2 2 Nhkl 0 0 0 0 1 1 1 1 Rfactor 0.000 0.000 0.000 0.000 0.103 -2.000 0.010 -0.105 SDratio 0.00 0.00 0.00 0.00 1.53 0.89 0.05 0.14 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 101 Phi 100.00 to 101.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -2 1 -3 459.5 -904.4 1032 999 -28 96 1.1 0.0 24.0 32.8 820.2 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.9 have been rejected as outliers in the determination of the detector error 1704 Spots measured on this image 301 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 184 741 225 218 143 96 57 19 20 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.2 1.2 1.5 217. 182. 189. 199. 216. 243. 305. 498. 839. 2330. 217. 183. 189. 200. 217. 240. 295. 484. 822. 2354. Maximum Intensity= 395435 Minimum Intensity= -567 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 20 27 38 50 45 52 58 301 131388 15776 18887 9036 4013 2477 951 214 9927 1857 296 348 255 254 225 188 160 290 64.0 47.5 46.0 31.3 14.7 10.0 5.0 1.3 18.6 Profile fitted partials: Number 55 124 150 173 205 224 228 244 1403 45121 9419 7117 5058 3289 2026 724 200 4942 676 233 239 244 250 229 193 166 236 41.8 27.9 21.9 16.0 10.8 6.8 3.6 1.2 11.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 20 27 38 50 45 52 58 301 131023 15278 18216 8862 4464 2549 1023 251 9904 1785 306 388 281 252 223 188 160 294 65.2 43.2 38.3 26.5 15.1 10.0 5.2 1.5 17.2 Summation integration partials Number 55 124 150 173 205 224 228 244 1403 44921 9260 6917 5000 3389 2167 803 257 4952 676 233 239 244 250 229 193 166 236 41.8 27.6 21.3 16.0 11.3 7.4 3.9 1.5 12.1 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 458 668 2202 887 1996 3100 4954 SIGMA(IMEAN) 193 195 211 203 206 245 279 NUMBER 177 93 84 58 114 107 103 %age recorded 60 70 80 90 100 FULL IMEAN 4082 11512 5968 8456 9354 9904 SIGMA(IMEAN) 234 632 364 388 425 520 NUMBER 95 96 99 125 252 301 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 981256 227 37 15 12 8 22 19 6 2 0 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 4.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.005 -0.005 4 -0.031 0.008 0 0.000 0.000 0 0.000 0.000 32 0.004 -0.003 31 -0.009 -0.005 0 0.000 0.000 0 0.000 0.000 35 -0.012 0.007 43 -0.002 0.015 0 0.000 0.000 0 0.000 0.000 3 -0.008 0.050 11 -0.014 0.011 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1693 Reflections written to MTZ file with batch number 101 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 2 0 0 0 0 0 0 0 4 Nhkls 0 1 1 0 0 0 0 0 0 0 2 Rfactor 0.000-0.500 0.130 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.142 SDratio 0.00 0.06 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 2 2 0 Nhkl 0 0 0 0 0 1 1 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.130 -0.500 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.68 0.06 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 102 Phi 101.00 to 102.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -11 13 31 0 6539.8 2777.2 686 1589 22344 1533 1.2 3.6 -0.8 -4.5 2322.2 Poor profile fit Calculated detector error factor is 0.10 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1750 Spots measured on this image 286 are fully recorded, 13 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 187 782 224 192 162 107 55 22 19 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 1.3 1.7 1.4 1.5 0. 186. 186. 204. 215. 242. 304. 475. 896. 2635. 0. 187. 187. 205. 216. 239. 306. 511. 893. 2640. Maximum Intensity= 382449 Minimum Intensity= -521 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 27 34 37 33 47 41 55 286 53959 11813 11195 8022 3792 2024 847 228 6683 833 291 269 268 234 260 184 165 257 44.9 34.5 35.6 24.8 15.1 6.4 4.3 1.3 16.3 Profile fitted partials: Number 66 119 168 195 207 230 228 251 1464 51158 12732 6918 4917 4207 1814 876 223 5845 757 278 237 240 267 228 194 166 248 40.4 27.4 21.5 16.4 10.7 6.9 4.1 1.3 12.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 27 34 37 33 47 41 55 286 53631 11440 10731 7839 3807 2658 939 300 6688 783 259 275 272 240 225 180 163 247 49.8 34.8 32.1 23.0 13.9 8.6 4.8 1.8 16.2 Summation integration partials Number 66 119 168 195 207 230 228 251 1464 51100 12542 6734 4885 4359 1959 954 274 5866 757 278 237 240 267 228 194 166 248 40.7 27.1 21.0 16.4 11.3 7.5 4.5 1.6 12.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 549 617 1033 1199 1600 5238 7103 SIGMA(IMEAN) 194 189 193 191 207 407 332 NUMBER 189 100 72 67 117 126 85 %age recorded 60 70 80 90 100 FULL IMEAN 8655 6562 10593 5196 13500 6688 SIGMA(IMEAN) 525 295 604 257 596 360 NUMBER 116 121 98 127 246 286 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 921303 227 36 11 13 12 23 19 11 1 2 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 5.0 for PARTIALS 4.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 0.096 0.021 3 0.002 -0.042 0 0.000 0.000 0 0.000 0.000 24 0.029 0.008 35 0.008 -0.008 0 0.000 0.000 0 0.000 0.000 27 0.003 0.025 42 0.002 0.000 0 0.000 0.000 0 0.000 0.000 13 -0.009 -0.025 3 -0.014 0.009 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 4 1736 Reflections written to MTZ file with batch number 102 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 0 0 0 0 0 0 6 Nhkls 0 0 2 1 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.356 0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.052 SDratio 0.00 0.00 0.56 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.49 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 0 0 2 Nhkl 0 0 0 1 1 0 0 1 Rfactor 0.000 0.000 0.000 0.012 0.512 0.000 0.000 0.268 SDratio 0.00 0.00 0.00 0.32 0.54 0.00 0.00 0.58 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 103 Phi 102.00 to 103.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -2 -3 0 -743.5 -266.7 972 882 31521 1297 1.1 3.0 16.9 -28.6 810.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.5 have been rejected as outliers in the determination of the detector error 1750 Spots measured on this image 292 are fully recorded, 12 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 4 183 755 220 210 153 115 60 31 19 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.4 1.5 1.7 248. 185. 186. 208. 217. 244. 312. 443. 837. 2245. 248. 186. 186. 209. 217. 240. 305. 446. 844. 2305. Maximum Intensity= 451204 Minimum Intensity= -744 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 25 26 34 47 47 47 48 292 54524 14794 10599 7589 4491 2629 1302 288 7858 882 326 239 252 241 225 187 158 264 59.4 39.8 36.9 25.1 17.6 10.8 6.6 1.8 19.2 Profile fitted partials: Number 73 116 165 194 199 219 244 248 1458 46128 11885 7214 4768 3432 1885 813 270 5639 686 268 241 239 259 229 193 166 245 44.3 29.2 22.0 16.2 9.8 7.0 3.9 1.6 12.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 25 26 34 47 47 47 48 292 54674 14476 10162 7371 4508 2706 1428 348 7821 780 289 278 271 251 226 185 161 262 63.2 40.6 29.8 22.2 16.0 10.6 7.1 2.1 18.4 Summation integration partials Number 73 116 165 194 199 219 244 248 1458 46051 11654 6964 4721 3625 2068 907 313 5660 686 268 241 239 259 229 193 166 245 44.3 28.7 21.3 16.1 10.3 7.7 4.4 1.8 12.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 519 835 1439 1401 2615 4492 5935 SIGMA(IMEAN) 192 195 196 196 255 261 304 NUMBER 205 87 59 63 110 114 117 %age recorded 60 70 80 90 100 FULL IMEAN 9352 6195 9414 7846 10417 7821 SIGMA(IMEAN) 610 301 365 361 538 352 NUMBER 101 93 106 121 282 292 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1021291 247 32 20 11 10 8 15 9 5 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.005 -0.023 5 -0.041 -0.008 0 0.000 0.000 0 0.000 0.000 33 0.007 -0.004 30 0.001 -0.009 0 0.000 0.000 0 0.000 0.000 45 0.001 -0.003 39 -0.009 -0.002 0 0.000 0.000 0 0.000 0.000 6 -0.006 0.015 8 -0.036 0.010 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1737 Reflections written to MTZ file with batch number 103 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 2 0 0 0 0 0 0 12 Nhkls 0 0 5 1 0 0 0 0 0 0 6 Rfactor 0.000 0.000 0.180 0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.105 SDratio 0.00 0.00 1.58 0.23 0.00 0.00 0.00 0.00 0.00 0.00 1.44 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 0 0 4 2 2 Nhkl 0 1 1 0 0 2 1 1 Rfactor 0.000 0.093 0.008 0.000 0.000 0.299 0.061 1.810 SDratio 0.00 3.13 0.23 0.00 0.00 0.96 0.17 0.89 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 104 Phi 103.00 to 104.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 -1 -3 15 -912.2 202.5 928 866 3978 135 1.1 0.0 -2.7 -35.2 939.7 Background plane gradient too steep -3 0 3 -38 900.5 -478.2 992 1042 37599 548 1.1 0.0 9.9 34.2 1010.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.3 have been rejected as outliers in the determination of the detector error 1741 Spots measured on this image 301 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 204 758 248 189 151 104 52 17 18 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.8 0.9 1.0 1.1 1.4 1.4 0. 186. 189. 204. 214. 233. 316. 496. 851. 2106. 0. 186. 190. 205. 214. 231. 308. 479. 859. 2106. Maximum Intensity= 392579 Minimum Intensity= -554 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 25 34 27 42 41 57 57 301 72560 12476 12107 5902 4824 2362 1316 319 8577 1036 287 268 219 241 223 196 166 268 54.9 34.6 35.5 25.0 18.5 9.9 6.2 1.8 17.9 Profile fitted partials: Number 63 124 156 188 207 223 236 243 1440 36076 8552 7351 4392 3277 1756 749 208 4585 555 226 243 238 253 229 195 167 233 43.1 24.6 21.5 14.1 10.4 6.7 3.6 1.2 11.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 25 34 27 42 41 57 57 301 72176 12077 11601 5779 4885 2528 1423 383 8516 1021 275 298 240 255 223 193 165 273 54.9 34.1 29.6 20.2 16.3 10.2 6.8 2.2 16.6 Summation integration partials Number 63 124 156 188 207 223 236 243 1440 35965 8400 7152 4385 3409 1910 831 247 4608 555 226 243 238 253 229 195 167 233 43.2 24.3 21.1 14.2 10.9 7.3 4.0 1.4 11.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 821 686 1214 2620 3592 3330 5640 SIGMA(IMEAN) 215 194 205 243 263 254 312 NUMBER 208 111 78 67 122 101 107 %age recorded 60 70 80 90 100 FULL IMEAN 5205 10245 6186 10015 6327 8516 SIGMA(IMEAN) 280 475 268 524 312 476 NUMBER 114 100 92 109 231 301 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 771336 237 32 13 12 8 5 8 8 2 1 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.9 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.000 -0.062 2 -0.031 -0.064 0 0.000 0.000 0 0.000 0.000 35 -0.004 -0.012 36 0.004 -0.007 0 0.000 0.000 0 0.000 0.000 40 -0.005 -0.003 33 0.003 -0.003 0 0.000 0.000 0 0.000 0.000 9 -0.007 0.008 10 -0.008 0.010 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1731 Reflections written to MTZ file with batch number 104 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 2 0 0 0 0 0 6 Nhkls 0 0 1 1 1 0 0 0 0 0 3 Rfactor 0.000 0.000 0.025 0.075 0.046 0.000 0.000 0.000 0.000 0.000 0.051 SDratio 0.00 0.00 0.16 1.10 2.57 0.00 0.00 0.00 0.00 0.00 1.62 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 2 0 2 0 Nhkl 0 0 1 0 1 0 1 0 Rfactor 0.000 0.000 0.046 0.000 0.075 0.000 0.025 0.000 SDratio 0.00 0.00 2.57 0.00 1.10 0.00 0.16 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 105 Phi 104.00 to 105.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 -1 -3 -88 -912.2 202.6 928 866 121635 1642 1.0 0.0 -5.8 -39.3 955.8 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1698 Spots measured on this image 296 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 200 739 207 188 164 107 64 16 12 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.8 0.9 0.9 1.2 1.2 1.3 192. 186. 187. 206. 218. 245. 316. 480. 876. 2128. 192. 186. 188. 207. 217. 241. 305. 465. 856. 2116. Maximum Intensity= 317905 Minimum Intensity= -574 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 24 22 42 50 52 44 50 296 46021 15233 16358 8711 4690 2722 892 235 6995 662 296 312 253 256 234 188 161 249 65.6 43.1 42.4 29.9 16.1 11.0 4.6 1.4 19.1 Profile fitted partials: Number 58 121 149 170 202 218 238 246 1402 39684 7945 5833 6083 3372 2097 845 229 4680 604 215 224 257 249 233 195 167 233 42.6 26.6 20.7 17.2 11.3 7.2 4.0 1.3 12.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 24 22 42 50 52 44 50 296 45579 14804 15841 8514 4729 2855 984 277 6927 665 299 354 282 264 234 184 159 258 59.6 40.3 34.0 24.6 14.8 11.0 5.2 1.7 17.2 Summation integration partials Number 58 121 149 170 202 218 238 246 1402 39657 7752 5699 5983 3490 2239 930 283 4699 604 215 224 257 249 233 195 167 233 42.7 26.0 20.3 17.1 11.7 7.7 4.4 1.7 12.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 388 911 1114 4012 3772 5449 5697 SIGMA(IMEAN) 196 192 201 245 276 358 293 NUMBER 177 76 73 56 118 114 88 %age recorded 60 70 80 90 100 FULL IMEAN 5963 4042 10537 4938 6961 6927 SIGMA(IMEAN) 333 237 565 261 314 326 NUMBER 108 107 97 110 278 296 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 881308 222 35 11 11 8 7 6 1 0 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 5.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.026 -0.001 3 0.026 -0.014 0 0.000 0.000 0 0.000 0.000 41 -0.002 0.000 29 -0.005 -0.004 0 0.000 0.000 0 0.000 0.000 42 -0.006 0.004 33 0.000 0.000 0 0.000 0.000 0 0.000 0.000 3 -0.019 -0.021 9 -0.001 0.025 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1689 Reflections written to MTZ file with batch number 105 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 0 0 0 0 0 0 0 6 Nhkls 0 0 3 0 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.140 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.140 SDratio 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 0 2 0 Nhkl 0 0 0 1 1 0 1 0 Rfactor 0.000 0.000 0.000 0.144 0.556 0.000 0.096 0.000 SDratio 0.00 0.00 0.00 1.11 0.26 0.00 0.46 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 106 Phi 105.00 to 106.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -17 -2 24 0 6520.7 -3355.9 1263 1588 4989 569 1.1 3.5 -6.4 -10.0 2210.6 Poor profile fit Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.6 have been rejected as outliers in the determination of the detector error 1688 Spots measured on this image 293 are fully recorded, 13 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 167 768 192 210 147 107 56 26 15 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.8 1.0 1.0 1.1 1.6 1.0 0. 189. 190. 206. 216. 244. 318. 446. 859. 2538. 0. 190. 190. 207. 216. 244. 310. 427. 895. 2478. Maximum Intensity= 406461 Minimum Intensity= -500 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 22 31 40 36 43 55 48 293 54685 10203 9647 6290 4986 6044 965 327 7739 774 227 243 229 247 291 194 166 258 70.4 36.9 33.5 25.3 18.6 11.0 4.7 2.0 19.2 Profile fitted partials: Number 55 118 148 181 206 231 221 235 1395 48534 9173 7841 4775 4531 1886 813 237 5291 720 232 249 242 273 231 196 169 244 42.3 27.6 22.1 15.5 11.5 7.3 3.8 1.4 12.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 22 31 40 36 43 55 48 293 54211 9936 9246 6118 5050 6177 1113 376 7687 773 232 260 243 262 280 188 165 261 64.3 33.9 29.1 22.2 16.0 11.7 5.6 2.3 17.7 Summation integration partials Number 55 118 148 181 206 231 221 235 1395 48443 8969 7628 4740 4757 2023 904 282 5321 720 232 249 242 273 231 196 169 244 42.4 27.1 21.7 15.5 12.0 7.9 4.2 1.6 12.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 600 846 926 5908 3210 4597 5379 SIGMA(IMEAN) 203 199 197 537 254 383 318 NUMBER 182 89 74 63 107 118 95 %age recorded 60 70 80 90 100 FULL IMEAN 5260 5372 8566 10038 9458 7687 SIGMA(IMEAN) 255 289 454 441 480 370 NUMBER 94 117 109 107 240 293 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 801253 249 50 22 2 9 9 4 5 2 0 2 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 0.002 -0.020 6 -0.004 -0.020 0 0.000 0.000 0 0.000 0.000 30 0.007 -0.006 27 -0.001 -0.013 0 0.000 0.000 0 0.000 0.000 37 -0.010 -0.001 38 -0.011 0.000 0 0.000 0.000 0 0.000 0.000 9 0.008 0.005 7 -0.011 0.004 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 1 1674 Reflections written to MTZ file with batch number 106 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 0 2 4 0 0 0 0 16 Nhkls 0 0 5 0 1 2 0 0 0 0 8 Rfactor 0.000 0.000 0.195 0.000 0.017 0.022 0.000 0.000 0.000 0.000 0.028 SDratio 0.00 0.00 0.73 0.00 0.57 1.36 0.00 0.00 0.00 0.00 0.91 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 0 4 2 2 0 2 2 Nhkl 2 0 2 1 1 0 1 1 Rfactor 0.022 0.000 0.174 0.017 0.192 0.000 0.731 0.000 SDratio 1.36 0.00 0.90 0.57 0.50 0.00 0.89 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 107 Phi 106.00 to 107.00 ************************************************ Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.1 have been rejected as outliers in the determination of the detector error 1745 Spots measured on this image 291 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 192 778 209 175 158 125 56 31 18 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 0.9 1.2 1.3 1.5 224. 182. 190. 206. 223. 244. 308. 492. 842. 2023. 224. 182. 191. 207. 223. 240. 295. 485. 840. 2055. Maximum Intensity= 491439 Minimum Intensity= -570 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 22 37 37 48 39 41 55 291 57380 17697 9705 9886 4725 3786 1429 224 7725 894 332 250 255 250 236 191 160 256 60.4 41.1 32.4 31.9 18.0 14.6 6.7 1.4 19.9 Profile fitted partials: Number 67 124 151 185 216 241 236 234 1454 39635 10589 7105 5697 4227 2089 883 209 5343 602 249 243 256 271 233 196 169 245 43.5 27.8 20.4 15.7 10.0 7.7 4.0 1.2 12.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 22 37 37 48 39 41 55 291 57081 17324 9279 9701 4974 3898 1572 277 7694 816 327 265 294 257 236 192 159 260 60.5 39.8 27.9 25.4 17.3 14.4 7.1 1.7 18.4 Summation integration partials Number 67 124 151 185 216 241 236 234 1454 39524 10425 6898 5621 4435 2222 976 243 5366 602 249 243 256 271 233 196 169 245 43.3 27.5 19.9 15.7 10.7 8.2 4.5 1.4 12.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 1021 560 3787 4421 3451 2878 5535 SIGMA(IMEAN) 226 199 316 357 256 218 283 NUMBER 183 75 88 64 126 118 100 %age recorded 60 70 80 90 100 FULL IMEAN 5224 7464 6997 5812 11044 7694 SIGMA(IMEAN) 257 373 307 282 585 336 NUMBER 107 104 91 141 257 291 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 961257 250 69 21 16 12 10 8 2 1 2 0 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.034 -0.031 5 0.011 -0.034 0 0.000 0.000 0 0.000 0.000 27 0.014 -0.009 34 -0.005 -0.029 0 0.000 0.000 0 0.000 0.000 41 -0.006 0.005 37 -0.004 0.016 0 0.000 0.000 0 0.000 0.000 2 -0.002 0.018 12 -0.001 0.011 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 2 1736 Reflections written to MTZ file with batch number 107 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 6 0 0 0 0 0 0 16 Nhkls 0 0 5 3 0 0 0 0 0 0 8 Rfactor 0.000 0.000 0.213 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.070 SDratio 0.00 0.00 0.77 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.74 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 2 4 0 2 4 Nhkl 0 0 2 1 2 0 1 2 Rfactor 0.000 0.000 0.041 0.096 0.043 0.000 0.321 0.424 SDratio 0.00 0.00 0.87 0.54 0.72 0.00 0.60 0.77 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 108 Phi 107.00 to 108.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 0 -2 0 -783.8 512.1 899 878 26769 1491 1.1 4.0 -7.3 -28.1 791.6 Poor profile fit, gradient too steep -1 2 2 36 444.2 425.4 907 997 2340 115 1.8 0.0 -23.9 34.2 633.0 Background plane gradient too steep -3 1 3 82 912.4 -202.4 966 1043 180368 2423 1.2 0.0 0.1 40.2 946.1 Background plane gradient too steep 0 -4 -2 13 -294.7 -1171.9 1057 926 28 91 1.0 0.0 -0.4 -58.6 733.8 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.8 have been rejected as outliers in the determination of the detector error 1681 Spots measured on this image 298 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 201 689 224 198 155 121 50 27 13 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.4 1.4 1.3 211. 183. 189. 205. 222. 246. 315. 480. 875. 2101. 211. 183. 189. 206. 222. 241. 308. 483. 891. 2080. Maximum Intensity= 390541 Minimum Intensity= -547 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 24 27 39 49 43 51 50 298 60934 11161 13242 8021 4749 2663 1172 329 7636 990 259 279 242 245 231 192 165 262 51.9 33.0 40.2 28.9 18.1 10.8 5.5 1.8 18.5 Profile fitted partials: Number 71 120 155 169 192 212 230 234 1383 31566 9067 8302 5329 3177 2272 993 235 4983 497 229 260 249 254 236 198 170 238 40.7 26.6 21.6 16.2 9.8 8.3 4.3 1.4 12.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 24 27 39 49 43 51 50 298 61194 10783 12780 7878 4786 2854 1288 368 7619 869 258 306 274 253 228 191 165 263 57.1 31.5 34.3 23.1 16.9 11.3 6.1 2.0 17.3 Summation integration partials Number 71 120 155 169 192 212 230 234 1383 31486 8922 8071 5256 3311 2404 1088 274 4993 497 229 260 249 254 236 198 170 238 40.8 26.3 21.0 16.1 10.4 8.9 4.8 1.6 12.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 511 1802 1510 1310 2294 4689 4668 SIGMA(IMEAN) 191 219 205 203 223 292 252 NUMBER 189 67 76 67 120 123 71 %age recorded 60 70 80 90 100 FULL IMEAN 9832 6089 6996 7223 8688 7619 SIGMA(IMEAN) 415 287 295 313 493 355 NUMBER 102 104 107 126 231 298 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 941224 246 54 21 16 6 11 7 0 1 0 0 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 4.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 0.051 -0.068 5 -0.020 -0.044 0 0.000 0.000 0 0.000 0.000 36 0.002 -0.010 40 -0.003 -0.005 0 0.000 0.000 0 0.000 0.000 37 -0.018 -0.016 46 -0.014 0.010 0 0.000 0.000 0 0.000 0.000 7 -0.009 -0.011 9 0.001 0.014 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 4 1671 Reflections written to MTZ file with batch number 108 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 0 2 0 2 0 0 0 14 Nhkls 0 0 5 0 1 0 1 0 0 0 7 Rfactor 0.000 0.000 0.136 0.000 0.111 0.000 0.037 0.000 0.000 0.000 0.063 SDratio 0.00 0.00 0.71 0.00 2.71 0.00 2.23 0.00 0.00 0.00 1.46 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 2 6 0 2 2 Nhkl 0 0 1 1 3 0 1 1 Rfactor 0.000 0.000 0.037 0.105 0.103 0.000 0.212 0.912 SDratio 0.00 0.00 2.23 0.68 1.66 0.00 0.58 0.93 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1793 Reflections generated: 302 Fully recorded 1491 Partials 30 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1194 153 49 THERE ARE 1929 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1856 Reflections generated: 320 Fully recorded 1536 Partials 62 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1188 154 58 THERE ARE 1976 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_109.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_109.osc Filename: ../images/original/mpr17_109.osc ************************************************ Processing Image 109 Phi 108.00 to 109.00 ************************************************ 1856 Reflections generated: 320 Fully recorded 1536 Partials 62 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1188 154 58 THERE ARE 1976 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 294 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.064mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.01 0.9864 147.97 1.0325 15 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0185 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 14 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0179 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.067mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9864 147.96 1.0326 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0183 24 Fulls to be measured 23 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 230 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.003 0.019mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-0*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-1*1*1*1*1*2*2*2*1*1-1-0-0-0-0-0 -0-0-0-1*1*1*2 3 4 4 4 2*2*1-1-0-0-0-0 -0-0-0-1*1*2 3 7 B B A 5 3*1*1-0-0-0-0 -0-0-1*1*1 2 5 C K L J B 5 2*1-1-0-0-0 -0-0-0*1*1 3 7 G S W R F 7 3*1-1-0-0-0 -1-0-1*1*1 3 8 I U Z T I 8 3*1*1-0-0-0 -1-0-0-1*1 2 6 F O T N F 6 2*1*1-0-0-0 -0-0-0-1*1 2 4 9 E I E 9 4 2*1-1-0-0-0 -0-0-0-1*1*1 2 5 6 8 6 4 2*1*1-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 3 2*1*1-1-0-0-0-0 -0-0-0-0-0*1*1*1*2*1*1*1*1-1-1-0-0-0-0 -0-0-1-0-0-1*1*1-0*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-0-1-0-0-0-0*0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9862 147.94 1.0330 16 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0161 MAX. No. of Active Reflections= 34 1746 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510050 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.01 0.02 -0.02 Reciprocal cell dimensions: 0.019172 0.019172 0.012007 90.00 90.00 60.00 Total number of reflections = 949 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 43 Sum of (RO-RC)/D*)**2 = 0.00027058 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.016 -0.001 -0.002 0.019175 0.012010 Shifts 0.000 0.001 0.000000 0.000000 New -0.016 -0.001 -0.001 0.019175 0.012009 S.D. 0.004 0.008 0.000002 0.000004 Mosaic spread Old 0.488 Shifts 0.000 New 0.488 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.018 0.036 -0.021 Mosaic spread New 0.488 S.D. 0.005 Reciprocal cell parameters 0.019175 0.019175 0.012009 90.000 90.000 60.000 Real cell parameters 92.846 92.846 128.382 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009809 -0.513055 0.263947 0.816764 0.010250 -0.005607 0.006541 0.534555 -0.646246 0.544629 0.012878 0.018329 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_110.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_110.osc Filename: ../images/original/mpr17_110.osc ************************************************ Processing Image 110 Phi 109.00 to 110.00 ************************************************ 1825 Reflections generated: 285 Fully recorded 1540 Partials 52 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1196 157 61 THERE ARE 1951 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 281 Fulls and partials to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 0.9861 147.92 1.0328 9 -16 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0000 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0034 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9862 147.93 1.0327 9 -20 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0035 10 Fulls to be measured 10 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.013 0.022mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 2*1-0-0-0-0-0-0 -0-0-0-0-0*1 2 6 8 A 7 4 2*1-0-0-0-0-0 -0-0-0*0*1 2 4 C I M G 9 3 1*0-0-0-0-0 -0-0-0-0*1 2 6 G R X P E 5 2*1-0-0-0-0 -0-0-0*0*1 2 7 I U Z T F 5 2-0-0-0-0-0 -0-0-0*0*1 2 6 E P R N C 5 1-0-0-0-0-0 -0-0-0*0-0 1 3 7 E E C 6 3 1*0-0-0-0-0 -0-0-0-0-0*1 2 3 6 6 5 3 1-0-0-0-0-0-0 -0-0-0-0-0-0*1 1 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*0-0*0*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.054mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.06 0.9865 147.97 1.0323 9 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0042 MAX. No. of Active Reflections= 35 1725 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510367 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.02 0.04 -0.02 Reciprocal cell dimensions: 0.019175 0.019175 0.012009 90.00 90.00 60.00 Total number of reflections = 948 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00024291 Rms Resid = 0.030 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.004 0.004 -0.011 0.019180 0.012017 Shifts 0.000 0.001 0.000000 0.000000 New 0.004 0.004 -0.011 0.019180 0.012017 S.D. 0.004 0.007 0.000002 0.000004 Mosaic spread Old 0.489 Shifts -0.001 New 0.488 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.020 0.031 -0.032 Mosaic spread New 0.488 S.D. 0.005 Reciprocal cell parameters 0.019180 0.019180 0.012017 90.000 90.000 60.000 Real cell parameters 92.819 92.819 128.303 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009841 -0.000536 0.009815 -0.513055 0.263947 0.816764 0.010253 -0.005608 0.006545 0.534555 -0.646246 0.544630 0.012881 0.018334 0.002289 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_111.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_111.osc Filename: ../images/original/mpr17_111.osc ************************************************ Processing Image 111 Phi 110.00 to 111.00 ************************************************ 1808 Reflections generated: 284 Fully recorded 1524 Partials 56 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1184 154 51 THERE ARE 1949 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 285 Fulls and partials to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9863 147.94 1.0325 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0042 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9864 147.96 1.0325 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0053 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9864 147.96 1.0324 11 -16 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0044 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.004 -0.002mm Background residual= 2.0 (peak scaled to 255) -1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-0*0 -1-1-1-1-1-1-0-1-1-1-1-1-1-1-1-1-1-1-0 -0-1-1-1-1-1-1-1-1-1-1-1-0-1-0-1-0-1-1 -0-0-1-1-1-1-1-1-1-1-1-1-1-1-0-0-1-1-1 -1-1-1-0-1-1*2*2*2*2*2*2*2-1-1-0-1-1-1 -1-1-1-1-1*2*2 3 5 5 4 3*2*2-1-1-1-1-1 -1-1-1-1-1*2 3 6 9 B A 6 4*2-1-1-1-0-1 -0-1-1-1*2 3 6 B I K H C 6 2*2-1-1-0-1 -0-1-1-1*2 3 8 F Q V R I 9 4*2-1-1-1-1 -1-1-1-1*2 4 8 H U Z V J A 4*2-1-1-1-0 -1-1-1-1*2 3 8 G Q V R G 8 3*2-1-1-0-1 -0-1-1-1*2 2 6 C I L I C 5 2-1-1-1-1-0 -1-1-1-1*2*2 4 6 A B 9 6 3*2-1-1-1-1-1 -1-1-1-1-1-1*2 3 5 6 4 3-1-1-1-1-1-1-1 -1-1-1-1-1*1*2*2*2*2*2-1-1-1-1-1-0-0-1 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-1-0-1-0 -1-1-1-1-1-1-1-1-1-1-0-1-1-1-0-0-0-0-0 -1-0-1-1-1-1-1-1-1-1-1-1-0-0-0-0-0-1-0 -1-1-0-0-1-0-0-0-1-0-1-1-1-1-0-1-1-1-1 Refinement using reflections over entire image Final rms residual: 0.053mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9860 147.90 1.0327 12 -12 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0090 MAX. No. of Active Reflections= 33 1703 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510580 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.02 0.03 -0.03 Reciprocal cell dimensions: 0.019180 0.019180 0.012017 90.00 90.00 60.00 Total number of reflections = 954 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00026723 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.009 0.001 0.013 0.019182 0.012011 Shifts 0.000 0.000 0.000000 0.000000 New -0.009 0.001 0.013 0.019182 0.012011 S.D. 0.004 0.008 0.000002 0.000005 Mosaic spread Old 0.487 Shifts 0.000 New 0.487 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.024 0.039 -0.019 Mosaic spread New 0.487 S.D. 0.005 Reciprocal cell parameters 0.019182 0.019182 0.012011 90.000 90.000 60.000 Real cell parameters 92.814 92.814 128.367 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009841 -0.000536 0.009810 -0.513055 0.263947 0.816764 0.010254 -0.005608 0.006541 0.534555 -0.646246 0.544630 0.012882 0.018335 0.002288 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_112.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_112.osc Filename: ../images/original/mpr17_112.osc ************************************************ Processing Image 112 Phi 111.00 to 112.00 ************************************************ 1854 Reflections generated: 294 Fully recorded 1560 Partials 52 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1226 159 44 THERE ARE 1985 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 281 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9856 147.85 1.0332 7 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0101 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9856 147.83 1.0332 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0126 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.83 1.0332 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0128 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9855 147.82 1.0332 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.04 CCOM: 0.0124 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 0.019mm Background residual= 1.2 (peak scaled to 255) -1-0-1-1-1-0-1-0-0-0-1-0-0-0-0-0-0-0-0 -1-0-1-0-0-0-0-1-0-0-0-0-0-0-0-0-1*0-0 -0-0-1-0-0-0-1-0-1-1-0-0-1-1-1-0-0-0-0 -0-0-0-0-1-0-1-1*1-1-1-0-0-1-0-0*1-1-0 -0-0-1-0-1-1-1*1*1*1*1*1-1-0-1-0-0-1-1 -0-0-0-1-1-1*1 2 3 4 3 2*1-1-0-1-1-0-0 -0-1-0-0*1*1 2 6 8 B 8 5 3*1-1-0-1-1-1 -1-0-0-0*1 2 5 C H N H B 5 2*1-0-1-1-0 -1-0-1-1*1 3 7 H Q X Q G 6 2*1-1-1-0-0 -1-1-1-1*1 3 8 I U Z T H 7 2*1-0-1-0-1 -0-1-1-1*1 2 6 E Q R N D 6 1*1-0-1-0-0 -1-0-0-1*1 2 4 8 G F E 7 4 1*1-1-1-0-1 -0-0-1-1-1*1 2 3 8 6 6 3 2-1*1-1-1-1-0 -1-0-1-0-1-1*1 2 3 2 2 1*1-1-1-0-1-0-0 -0-0-0-0-1-1-1*1*1*1*1-1-1-0-1-0-1-0-0 -0-0-0-1-1-0-1-1*1-1-1-0-0-0-1-0-1-0-1 -0-0-0-0-1-0-1-1-1-0-1-0-1-0-1-0-0-0-1 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0*0-0-0-0 -1-0-1-0-0-0-0-1-1-0-0-1-0-0-1-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9858 147.87 1.0330 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.03 CCOM: 0.0150 MAX. No. of Active Reflections= 35 1750 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510621 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.02 0.04 -0.02 Reciprocal cell dimensions: 0.019182 0.019182 0.012011 90.00 90.00 60.00 Total number of reflections = 1008 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00033873 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.015 0.001 0.002 0.019181 0.012009 Shifts 0.000 0.000 0.000000 0.000000 New 0.015 0.001 0.002 0.019181 0.012009 S.D. 0.004 0.009 0.000002 0.000005 Mosaic spread Old 0.491 Shifts 0.000 New 0.491 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.020 0.024 -0.016 Mosaic spread New 0.491 S.D. 0.006 Reciprocal cell parameters 0.019181 0.019181 0.012009 90.000 90.000 60.000 Real cell parameters 92.815 92.815 128.382 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009841 -0.000536 0.009809 -0.513055 0.263947 0.816764 0.010253 -0.005608 0.006541 0.534555 -0.646246 0.544630 0.012882 0.018335 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_113.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_113.osc Filename: ../images/original/mpr17_113.osc ************************************************ Processing Image 113 Phi 112.00 to 113.00 ************************************************ 1837 Reflections generated: 301 Fully recorded 1536 Partials 50 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1210 154 44 THERE ARE 1972 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9856 147.84 1.0333 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0038 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0333 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0013 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9856 147.85 1.0334 12 -15 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0011 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.017 0.005mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-1-0*1*1-1-0-1-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 2 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 3 6 8 9 6 4 1*1-1-0-0-0-0 -0-0*1*1*1 2 5 B I J F 8 3 1-1-1-0-0-0 -0-0-0*1*1 3 8 H R U O D 5 2*1*1-0-0-0 -0-0-0-1*1 3 9 J V Z S F 6 2*1*1-0-0-0 -0-0-0-1*1 2 7 G Q T O D 5 2*1-1-0-0-0 -0-0-0-0*1 2 4 9 G I E 8 3 1-0-0-0-0-0 -0-0-0-0*1*1 2 4 7 8 7 4 2*1*1-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9858 147.86 1.0330 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0085 MAX. No. of Active Reflections= 35 1736 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511106 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.02 0.02 -0.02 Reciprocal cell dimensions: 0.019181 0.019181 0.012009 90.00 90.00 60.00 Total number of reflections = 1036 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.12 deg. Number of reflections rejected: 36 Sum of (RO-RC)/D*)**2 = 0.00045111 Rms Resid = 0.038 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.009 0.000 0.016 0.019180 0.012004 Shifts 0.002 -0.003 0.000000 0.000002 New -0.009 0.002 0.013 0.019180 0.012006 S.D. 0.005 0.010 0.000003 0.000006 Mosaic spread Old 0.493 Shifts 0.000 New 0.492 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.025 0.032 -0.004 Mosaic spread New 0.492 S.D. 0.006 Reciprocal cell parameters 0.019180 0.019180 0.012006 90.000 90.000 60.000 Real cell parameters 92.821 92.821 128.422 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009840 -0.000536 0.009806 -0.513055 0.263947 0.816763 0.010253 -0.005608 0.006539 0.534555 -0.646246 0.544630 0.012881 0.018334 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_114.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_114.osc Filename: ../images/original/mpr17_114.osc ************************************************ Processing Image 114 Phi 113.00 to 114.00 ************************************************ 1810 Reflections generated: 287 Fully recorded 1523 Partials 40 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1211 148 46 THERE ARE 1939 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 273 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9859 147.88 1.0330 9 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0007 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.91 1.0329 9 -17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0013 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 10 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0008 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9861 147.92 1.0329 9 -19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: 0.0011 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.004 0.012mm Background residual= 1.8 (peak scaled to 255) -1-1-0-1-1-0-1-0-1-1-1-0-1-1-1-0-1-1-1 -0-1-1-0-1-1-1-1-1-1-1-1-1-0-1-0-1-1-0 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1 -1-1-0-0-1-1-1-1*1-0-1-1-1-1-1-1-1-1-1 -1-1-1-1-1-1-1-1*2*2*2*1*2-1-1-1-1*0-1 -1-1-1-1*2*2*2 4 5 5 5 3*2-1-1-0-1-1-1 -1-1-1-1*2*2 4 7 B B B 7 4*2-1-1-1-1-1 -1-0-1-1*2 3 7 C K M K B 6 2-1-1-1-0-1 -1-1-1-1*2 3 9 H T W S G 9 3*2-1-1-1-1 -1-1-1-1*2 4 9 J W Z U J 9 3*2-1-0-1-1 -1-1*1*1*2 3 8 G Q T P G 8 3*2*2-1-1-1 -1-1-1-1*2 3 6 B G J G C 5 2-1-1-1-1-0 -1-1-1-1*2*2 4 6 8 A 8 6 3*1-1-1-1-0-0 -1-1-0-1-1*2*2 3 4 5 3 2*1-1-1-1*1-0-0 -1-1-1-1*1-1-1*2*2*2*1*2-1-1-1-1-0-0-0 -1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-0 -1-1-1-0-1-1-1-1-1-1-1-0-1-0-1-1-0-0-1 -1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-0-0-1 -1-0-1-1-1-1-1-0-1-1-0-0-0-1-1-0-0-0-1 Refinement using reflections over entire image Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 0.9859 147.89 1.0332 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.04 CCOM: -0.0007 MAX. No. of Active Reflections= 34 1717 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511698 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.02 0.03 0.00 Reciprocal cell dimensions: 0.019180 0.019180 0.012006 90.00 90.00 60.00 Total number of reflections = 1013 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00039475 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.002 -0.010 0.019177 0.012006 Shifts 0.000 0.001 0.000000 -0.000001 New -0.001 0.001 -0.009 0.019177 0.012006 S.D. 0.005 0.010 0.000003 0.000007 Mosaic spread Old 0.490 Shifts -0.001 New 0.489 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.026 0.032 -0.013 Mosaic spread New 0.489 S.D. 0.006 Reciprocal cell parameters 0.019177 0.019177 0.012006 90.000 90.000 60.000 Real cell parameters 92.838 92.838 128.421 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009839 -0.000536 0.009806 -0.513055 0.263947 0.816764 0.010251 -0.005607 0.006539 0.534555 -0.646246 0.544630 0.012879 0.018331 0.002287 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_115.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_115.osc Filename: ../images/original/mpr17_115.osc ************************************************ Processing Image 115 Phi 114.00 to 115.00 ************************************************ 1813 Reflections generated: 283 Fully recorded 1530 Partials 44 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1216 141 49 THERE ARE 1946 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 278 Fulls and partials to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.89 1.0331 14 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0093 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9861 147.91 1.0332 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0078 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9861 147.91 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0073 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.028 0.009mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1*1-1*1-1-0-0-0-0-0-0-0 -0-1-0-0-0-0*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-1-0*1*1 2 3 3 3 2*1-1-0-0-0-0*0 -0-0-1-0*1*1 3 6 6 9 9 4 2-1-0-0-0-0-0 -0-0-0-1*1 2 5 C F L I 8 3 1-1-0-0-0-0 -0-0-0*1*1 3 7 I P W P C 4 2-1-0-0-1-0 *0-0-0*1*1 3 9 L V Z P E 5 2*1*1-0-1-0 -0-0-0*1*1 3 9 I T S J B 5 1*1*1-0-0-0 -0-0-0-1*1 2 6 A J H B 6 3 1*1*1-0-0-0 -0-0-0-0*1*1 3 5 9 7 5 3 2*1-1-1-0-0-0 -0-0-0-0-1*1*1 2 4 2 2 1*1*1*1-0-0-0-0 -0-0-0-0*1*1*1*1*1*1*1*1-0-1-0-1-0-0-0 -0-0-0-0-0-0-1*1*1-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9859 147.89 1.0333 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0116 MAX. No. of Active Reflections= 34 1719 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511925 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.03 0.03 -0.01 Reciprocal cell dimensions: 0.019177 0.019177 0.012006 90.00 90.00 60.00 Total number of reflections = 991 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 45 Sum of (RO-RC)/D*)**2 = 0.00036838 Rms Resid = 0.036 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.012 0.003 0.004 0.019175 0.012001 Shifts 0.000 0.001 -0.000001 -0.000001 New -0.012 0.004 0.005 0.019174 0.012000 S.D. 0.005 0.009 0.000003 0.000007 Mosaic spread Old 0.485 Shifts -0.001 New 0.484 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.034 0.041 -0.008 Mosaic spread New 0.484 S.D. 0.006 Reciprocal cell parameters 0.019174 0.019174 0.012000 90.000 90.000 60.000 Real cell parameters 92.849 92.849 128.479 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009801 -0.513055 0.263947 0.816764 0.010250 -0.005606 0.006536 0.534554 -0.646246 0.544630 0.012877 0.018329 0.002286 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_116.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_116.osc Filename: ../images/original/mpr17_116.osc ************************************************ Processing Image 116 Phi 115.00 to 116.00 ************************************************ 1816 Reflections generated: 307 Fully recorded 1509 Partials 44 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1176 160 57 THERE ARE 1955 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 272 Fulls and partials to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9861 147.91 1.0332 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0086 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9862 147.93 1.0331 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0087 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.021 -0.025mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-0*1-1-1-0-1-0-0-0-0-0-0-0 -0-0-0-1-0-1-1*1*1*1*1-1-0-1-0-1-0-0-0 -0-0-0-0-0-1*1 2 2 2 2 2-1-0-1-0-0-0-0 -0-1-0-0-1*2 2 4 6 6 5 3 1*1-0-0-0-1-0 -0-0-0-1*1 2 4 9 E F C 7 3 1-0-0-0-0-0 -0-0-1-1*1 3 6 F P R L B 4 1-1-1-0-1-0 -0-0-1*1*1 3 8 J V Z R E 5 2*1-1-1-0-0 -0-0-0-1*1 3 8 J T X P E 5 2*1-1-0-1-0 -0-0-0-1*1 2 6 D K N G A 3 1-0-0-0-0-0 -0-1-0*1*1*2 3 7 A C 7 5 2*1-0-1-0-0-0 -0-0-0-1-1*1*2 3 3 4 3 2*1-1-0-0-0-0-0 -0-0-0*1-1-1-1*1*1*2*1*1-0-0-0-0-0-0-0 -0-1-0-1-0-0-0*1-1-1*1-1-0-1-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-1-0*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-1*0-1-0-0-0-0-0-0-0-0-0-0-1-1-0-0-0 Refinement using reflections over entire image Final rms residual: 0.056mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9863 147.94 1.0332 15 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0089 MAX. No. of Active Reflections= 34 1723 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511529 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.03 0.04 -0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.012000 90.00 90.00 60.00 Total number of reflections = 964 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 62 Sum of (RO-RC)/D*)**2 = 0.00026884 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.009 0.002 0.003 0.019172 0.012000 Shifts 0.001 -0.002 0.000001 0.000002 New 0.009 0.003 0.001 0.019173 0.012002 S.D. 0.004 0.009 0.000003 0.000006 Mosaic spread Old 0.485 Shifts -0.002 New 0.484 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.033 0.032 -0.007 Mosaic spread New 0.484 S.D. 0.005 Reciprocal cell parameters 0.019173 0.019173 0.012002 90.000 90.000 60.000 Real cell parameters 92.853 92.853 128.466 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009802 -0.513055 0.263947 0.816764 0.010249 -0.005606 0.006536 0.534555 -0.646246 0.544630 0.012877 0.018328 0.002286 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_117.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_117.osc Filename: ../images/original/mpr17_117.osc ************************************************ Processing Image 117 Phi 116.00 to 117.00 ************************************************ 1834 Reflections generated: 311 Fully recorded 1523 Partials 36 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1195 171 53 THERE ARE 1969 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 310 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9863 147.95 1.0330 11 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0014 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9864 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0007 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.96 0.9863 147.95 1.0331 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.002 -0.004mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1*1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-1-0-0-1*1*1 2 3 3 3 2*1-1-0-0-0-0-0 -0-0-0-0*1*1 2 4 8 7 8 4 2*1*1-1-0-0-0 -0-0-1-1*1 2 4 8 H G G 8 4 2-1-1-1-0-0 -0-1-0-1*1 2 6 D R S Q D 6 2*1-0-0-0-0 -1-1-1*1*1 2 8 G U Z V H 7 2*1-0-0-0-0 -1-0*1-1*1 2 6 F Q V Q G 6 2*1-0-0-0-0 -0-0-0-1*1 2 4 A G L F A 4 2-1-0-0-0-0 -0-0-0-1-1*1 2 5 7 A 6 5 2*1-1-0-0-0-0 -0-0-0-1-1*1*1 2 2 3 2 2*1*1-1-0-1-0-0 -0-0-0-0-0*1-1*1*1*1*1*1*1-1-1-0-0-0-0 -1-0-0-0-0-0-1-1*1-1-1-1-0-1-1-0-0-0-0 -1-0-0-0-0-1-1-1-0-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0*0-0-0 *0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9860 147.90 1.0333 15 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 MAX. No. of Active Reflections= 33 1753 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511152 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.03 0.03 -0.01 Reciprocal cell dimensions: 0.019173 0.019173 0.012002 90.00 90.00 60.00 Total number of reflections = 972 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 69 Sum of (RO-RC)/D*)**2 = 0.00027532 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.000 -0.001 0.014 0.019174 0.011996 Shifts -0.001 0.002 -0.000001 -0.000001 New 0.000 -0.002 0.016 0.019174 0.011995 S.D. 0.004 0.009 0.000003 0.000007 Mosaic spread Old 0.488 Shifts -0.004 New 0.485 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.032 0.033 0.009 Mosaic spread New 0.485 S.D. 0.005 Reciprocal cell parameters 0.019174 0.019174 0.011995 90.000 90.000 60.000 Real cell parameters 92.852 92.852 128.540 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009797 -0.513055 0.263947 0.816763 0.010249 -0.005606 0.006533 0.534555 -0.646246 0.544630 0.012877 0.018328 0.002285 0.671584 0.716029 0.190462 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_118.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_118.osc Filename: ../images/original/mpr17_118.osc ************************************************ Processing Image 118 Phi 117.00 to 118.00 ************************************************ 1834 Reflections generated: 286 Fully recorded 1548 Partials 50 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1204 175 49 THERE ARE 1965 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 276 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9864 147.96 1.0330 13 -16 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0007 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9866 147.98 1.0329 12 -17 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: -0.0008 24 Fulls to be measured 24 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.007 0.022mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0*0-0 -0-0-0-0-1-1*1*1*1*1*1-0-0-0-0-0-0-0-0 -0*0-0-1*1*1*1*1*2*1*2*1*1-0-0-0-0-0-0 -0-0-0-0-1*1*2 3 5 4 4 2*1-0-0-0-0-0-0 -0-0-0-1-1*1 3 6 B A A 5 2*1-0-0-0-0-0 -0-0-0-1*1 2 5 B K L J 9 4 2*1-0-0-0-0 -0-1-0-1*1 2 7 G S W R E 6 2*1-0-0-0-0 -0-0-0-1*1 2 7 H T Z S G 6 2*1-0-0-0-0 -0-0-0-1*1 2 6 F M T M E 5 2*1-0-0-0*0 -0-0-0-1*1 2 4 9 D I C 8 3 1-0-0-0-0-0 -0-0-0*1*1*1 2 4 6 8 6 4 2*1-0-0-0-0-0 -0-0-0-0*1*1*1 2 2 3 2 2*1*1-1*1-0-0-0 -0-0-0-0-0*1-1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9862 147.93 1.0334 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.03 CCOM: -0.0017 MAX. No. of Active Reflections= 35 1737 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.510913 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.03 0.03 0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.011995 90.00 90.00 60.00 Total number of reflections = 1006 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 75 Sum of (RO-RC)/D*)**2 = 0.00024965 Rms Resid = 0.030 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.007 -0.010 0.019174 0.011997 Shifts 0.000 0.000 0.000001 0.000000 New -0.002 0.007 -0.010 0.019175 0.011997 S.D. 0.004 0.009 0.000003 0.000007 Mosaic spread Old 0.489 Shifts -0.001 New 0.488 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.039 0.031 -0.001 Mosaic spread New 0.488 S.D. 0.005 Reciprocal cell parameters 0.019175 0.019175 0.011997 90.000 90.000 60.000 Real cell parameters 92.848 92.848 128.512 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009838 -0.000536 0.009799 -0.513055 0.263947 0.816763 0.010250 -0.005606 0.006534 0.534555 -0.646246 0.544630 0.012877 0.018329 0.002285 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_119.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_119.osc Filename: ../images/original/mpr17_119.osc ************************************************ Processing Image 119 Phi 118.00 to 119.00 ************************************************ 1806 Reflections generated: 313 Fully recorded 1493 Partials 46 Overlapped reflections 46 Too wide in phi Number of partials extending over 2 to 4 images 1162 168 47 THERE ARE 1936 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 268 Fulls and partials to be measured Final rms residual: 0.031mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9861 147.92 1.0333 12 -8 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0021 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9863 147.95 1.0330 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0024 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.033mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0012 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9864 147.95 1.0330 9 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0014 24 Fulls to be measured 24 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.004 0.018mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1-1-0-1-0-0-0-0-0-0-0-0-0 -0-0-1-0-0-0*1*1-1*1-1-1-1-0-0-0-0-0-0 -0-0-1-1-0-1-1*1*1*2*1*1-1-0-1-0*0-0-0 -0-0-1-0*1*1*1 3 3 4 3 2*1*1-0-0-0-0-0 -1-0-0-1*1*1 3 7 9 B 9 6 3*1-0-1-0-0-0 -1-0-0*1*1 2 5 C H M I B 5 2*1-1-0-0-0 -0-0-1-1*1 2 7 G Q X R G 7 3*1-1-0-0-0 -0-0*1-1*1 3 7 G T Z U I 8 3*1-0-0-0-0 -1-1-1-1*1 2 6 C N S O F 7 2*1-0-0-0-0 -0-1-0-1*1 2 4 7 E I E 9 4 2*1-1-1-0-0 -0-0-0-1*1*1 2 4 6 8 6 4 2*1-1-0-0-1-0 -0-0-1-1*1*1*1 2 3 3 3 2*1*1-1-0-0-0-0 -0-0-1-1-1-1*1*1*1*2*1*1-1-0-1-0-0-0-0 -0-0-0-0-1-1-1-1-0-1*1-0-0-0-1-0-0-0-0 -0-0-0-0-0-0-1-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.049mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9861 147.92 1.0334 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0016 MAX. No. of Active Reflections= 33 1714 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511066 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.03 0.00 Reciprocal cell dimensions: 0.019175 0.019175 0.011997 90.00 90.00 60.00 Total number of reflections = 988 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 65 Sum of (RO-RC)/D*)**2 = 0.00026192 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 0.000 -0.004 0.019179 0.012003 Shifts 0.001 0.000 0.000000 0.000000 New -0.002 0.000 -0.004 0.019179 0.012003 S.D. 0.005 0.009 0.000004 0.000008 Mosaic spread Old 0.488 Shifts 0.000 New 0.488 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.040 0.032 -0.005 Mosaic spread New 0.488 S.D. 0.005 Reciprocal cell parameters 0.019179 0.019179 0.012003 90.000 90.000 60.000 Real cell parameters 92.826 92.826 128.451 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009840 -0.000536 0.009804 -0.513055 0.263947 0.816763 0.010252 -0.005608 0.006537 0.534555 -0.646246 0.544630 0.012880 0.018333 0.002286 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.51 image FILENAME: ../images/original/mpr17_120.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_120.osc Filename: ../images/original/mpr17_120.osc ************************************************ Processing Image 120 Phi 119.00 to 120.00 ************************************************ 1780 Reflections generated: 328 Fully recorded 1452 Partials 38 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1147 157 44 THERE ARE 1915 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 290 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9860 147.90 1.0333 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0014 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0001 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0003 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.009 0.010mm Background residual= 1.6 (peak scaled to 255) -1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-1-1-1 *0-1-1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-0 -0-1-0-1-1-1-1-1-1-1-1-0-0-1-1-1-1-1-0 -1-1-1-1-1-1-1-1*2*2-1-1-1-1-1-1-1-1-0 -1-1-1-1-1-1*2*1*2*2*2-1-1-1-1-1-1-1-0 -1-1-1-1-1-1*2 3 5 5 4 3*2-1-1-1-1-1-1 -1-1-1-1-1*2 4 7 A C A 6 4*2-1-1-1-0-1 -1-1-1-1*2 2 5 B I L J C 6 3*2-1-1-1-1 -1-1-1-1*2 3 7 F Q V S H 8 3*2*1-1-1-1 -1-1-1-1*2 3 7 H T Z W K 9 3*1-1-1-1-1 -1-1-1-1*2 3 6 E O T R H 8 3*1-1-1-1-1 -1-1-1-1*2 2 4 9 G K H C 5 2*1-1-1-1-1 -1-1-1*1-1*2 2 5 8 9 9 6 3*2-1-1*1-1-0 -0-1-1-1-1-1*2 3 4 4 3 3*1-1-1-1-1-1-0 -1-1-1-1-1-1-1*2*2*2*2-1-1-1-1-1-1-1-0 -1-1-1-1-1-1-1*1-1-1-1-1-1-1-1-1-1-0-0 -0-1-0-1-0-1-1-1-1-1-1-1-1-1-1*0-1-1-0 -0-0-1-1-1-1-0-1-1-1-1-1-1-1-0*0-1-1-1 -0-1-0-1-1-1-1-1-1-1-1-1-1-0-0-1-1-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9860 147.90 1.0332 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: -0.0008 MAX. No. of Active Reflections= 32 1694 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511209 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.03 0.00 Reciprocal cell dimensions: 0.019179 0.019179 0.012003 90.00 90.00 60.00 Total number of reflections = 1000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 46 Sum of (RO-RC)/D*)**2 = 0.00033565 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 0.008 -0.007 0.019181 0.012009 Shifts -0.002 0.003 -0.000001 -0.000002 New -0.001 0.006 -0.004 0.019180 0.012006 S.D. 0.005 0.010 0.000004 0.000009 Mosaic spread Old 0.504 Shifts -0.001 New 0.503 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.046 0.030 -0.009 Mosaic spread New 0.503 S.D. 0.006 Reciprocal cell parameters 0.019180 0.019180 0.012006 90.000 90.000 60.000 Real cell parameters 92.823 92.823 128.415 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009840 -0.000536 0.009806 -0.513055 0.263947 0.816763 0.010253 -0.005608 0.006539 0.534555 -0.646246 0.544630 0.012881 0.018334 0.002287 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.51 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1850 Reflections generated: 318 Fully recorded 1532 Partials 54 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1196 146 60 THERE ARE 1976 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 109 Phi 108.00 to 109.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 4.9 -0.001 -0.005 753 2.78 2.90 2026.5 12.9 0 1 560 0.982 2 6 63 63 136 21 19 2.3 0.015 -0.015 1265 -0.18 -0.34 2058.5 12.6 0 3 633 0.986 3 6 63 136 193 21 21 2.6 0.014 -0.027 745 2.84 -2.94 1979.0 10.3 0 2 796 0.972 4 63 136 6 63 19 21 2.7 -0.008 0.005 2601 -0.24 0.39 2059.6 11.4 0 31218 0.987 5 63 136 63 136 19 19 0.9 0.001 -0.003 1938 -0.43 0.05 1616.1 6.6 0 117 320 1.000 6 63 136 136 193 19 21 2.0 -0.001 -0.003 2622 0.39 0.16 2042.6 7.2 28 31772 0.998 7 136 193 6 63 21 21 4.1 -0.019 0.011 719 -2.75 3.05 2000.8 12.0 0 0 647 0.949 8 136 193 63 136 21 19 2.4 -0.009 0.001 1239 -0.75 0.65 2043.0 7.9 0 2 565 0.985 9 136 193 136 193 21 21 4.5 -0.019 0.001 911 -3.52 -2.80 2031.6 12.5 0 1 635 0.979 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 753 RMSBG 4.9 Profile factor 0.51 -0-0-0-0-1-1-1-1-0-0-0-0-]-]-]-]-]-]-]-]-] -0-0-1-1-0-1-1-1-0-1-0-0-0-]-]-0-]-]-]-]-] -0-0-0-1-1-1-1-2-1-1-0-0-0-0-0-]-]-0-]-]-] -]-0-0-1-1-1-2-1-2-1-1-1-1-0-0-0-]-]-]-]-] -0-0-0-0-1-2-2 2 2 3 3 2 1 1-0-0-]-]-]-]-] -0-1-0-1-1-2 3 3 4 5 5 5 3 2 1-1-0-0-]-]-] -0-0-0-1-1 2 3 4 6 8 9 8 7 5 3 2-0-0-]-]-] -0-0-0-1 1 3 3 6 A D G F D 8 4 2 1-0-]-]-] -0-0-0-1 2 3 5 9 E K O N I B 6 3 1-1-0-0-] -]-0-0-1 1 3 6 B J S W T M E 7 4 1-1-0-1-0 -0-0-0-1 1 3 6 C M W Z V M E 7 4 1-1-1-0-] -]-0-0-0 1 3 6 D L T V S K C 7 3 2-1-1-0-0 -]-0-0-1 1 3 6 B I N O L F 9 5 3 1-1-1-0-0 -]-]-0-0 1 2 5 9 D F G E A 6 3 3 2-1-0-0-0 -]-]-0-]-0 2 3 6 8 A A 9 6 4 2 2-1-1-1-0-0 -]-]-]-0-0-1 2 4 5 6 5 5 3 3 2-2-1-1-0-0-0 -]-]-]-]-0-1-1 2 3 3 3 3 2 2-1-1-0-1-0-0-] -]-]-]-]-]-0-0-1-2-2-2-2-1-1-0-1-1-1-0-0-] -]-]-]-]-]-0-0-1-1-1-1-0-0-0-0-1-0-1-0-0-] -]-]-]-]-]-0-0-0-1-0-0-0-0-0-0-0-0-1-0-0-0 -]-]-]-]-]-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1265 RMSBG 2.3 Profile factor 0.51 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 5 5 4 3 1-1-0-0-0-0-0 -]-0-0-0-0 1 2 4 6 9 B B 9 6 3 1-0-0-0-0-0 -]-0-0-0-0 1 3 6 B H K K F 9 5 2-1-0-0-0-0 -]-0-0-0-0 2 4 8 G P U S L D 6 2-1-0-0-0-0 -]-0-0-0-1 2 4 A J T Z W O E 7 3-1-0-0-0-0 -]-]-0-0-0 2 4 A I R W T L C 6 2-1-0-0-0-0 -0-0-0-0-1 2 4 8 E K N L F 9 4 2-1-0-0-0-0 -0-0-0-0-1 1 3 6 A D E C 8 5 2 1-0-0-0-0-0 -0-0-0-0-0-1 2 4 6 7 7 6 4 2 1-0-0-0-0-0-] -0-0-0-0-0-1-1 2 3 4 3 3 2 1-0-0-0-0-0-0-] -0-0-0-0-0-0-1-1-1-2-1-1-1-1-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-]-]-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 745 RMSBG 2.6 Profile factor 0.44 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-]-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-]-0-0-0-1-1-0-0-1-0-0-0-0-0-0 -]-0-]-]-0-0-0 1 1 1 1 1 1 1-1-0-1-0-0-0-0 -]-]-]-0-0-1 0 1 2 2 2 2 2 1 1-1-0-0-0-0-] -]-0-0-0-0 1 1 3 4 5 5 5 4 3 2 1-1-1-0-0-] -0-0-0-0 0 1 3 5 7 A B B 8 5 3 2 1-0-0-0-0 -]-]-0-0 0 2 4 7 C I K J F 9 4 2 1-0-0-0-] -]-0-0-1 1 2 4 9 H Q U S L D 6 3 1-0-0-]-0 -0-0-0-1 1 3 5 A J U Z W O F 7 3 1-0-0-0-0 -0-0-0-0 1 3 5 A I R W V N E 7 3 1-1-0-0-0 -0-0-0-1 1 3 5 9 E L O N I B 5 3 1-0-]-]-] -0-1-0-1 1 2 4 7 A D F E B 7 3 2 1-0-0-]-] -0-0-0-1-1 2 3 5 6 8 8 7 5 3 2 1-1-1-0-]-] -0-0-0-0-1-2 2 3 3 4 4 4 3 2 1-1-0-1-]-0-] -0-0-0-0-0-1-1 2 2 2 2 2 1 1-0-1-1-1-0-0-] -0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0-] -0-]-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-]-0-0-0-0-0-0-0-0-]-]-]-]-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-]-]-0-0-1 Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2601 RMSBG 2.7 Profile factor 0.51 -]-]-]-]-]-]-]-0-0-0-0-0-0-0-]-0-]-]-] -]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-1-1 2 2 3 3 3 2 1-1-0-0-0-0-0 -0-0-0-1-1 2 3 5 7 7 6 4 2 1-1-0-0-0-0 -0-0-0-1 1 3 6 A E F C 8 4 2 1-1-0-0-0 -0-0-1-1 2 4 8 F M O K D 7 3 1-1-1-0-0 -0-0-1-1 2 5 A K T W R H 9 4 2-1-1-0-0 -0-0-1-1 2 5 A L V Z U J 9 5 2-1-1-0-0 -0-0-1-1 2 4 9 I R V Q H 9 4 2-1-1-0-0 -0-0-1-1 2 3 7 D J M J D 7 3 2-1-1-0-0 -0-0-1-1 1 2 5 8 C D C 8 4 2 1-1-0-0-0 -0-0-0-1-1 2 3 5 6 7 6 4 3 1-1-0-0-0-0 -0-0-0-0-1-1 1 2 3 4 3 2 1-1-0-0-0-0-0 -]-0-0-0-0-0-1-1-2-2-1-1-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-]-0-]-0-0-0-0-0-0-0-0-0-0-0-]-] -]-]-]-]-]-]-0-0-0-0-0-0-]-]-]-]-0-]-] Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1938 RMSBG 0.9 Profile factor 0.54 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 2 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 5 7 8 7 5 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 A G J G A 4 1-0-0-0-0-0 -0-0-0-0-1 2 6 F P U Q G 7 2-1-0-0-0-0 -0-0-0-0-1 2 7 I T Z U I 8 2-1-0-0-0-0 -0-0-0-0-1 2 7 F Q U Q G 7 2-0-0-0-0-0 -0-0-0-0-0 1 4 A H J H A 4 1-0-0-0-0-0 -0-0-0-0-0-1 2 5 8 9 8 4 2-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 3 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2622 RMSBG 2.0 Profile factor 0.49 -0-0*0*0*0*0*0*0*0*0-0-0-0-0-0-]-]-]-] -0-0-0*0*0*0*0*0*0-0-0-0-0-0-0-]-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 3 4 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 3 6 A B A 7 4 2-1-0-0-0-0 -0-0-0-1 1 2 5 B I L I C 6 2 1-0-0-0-0 -0-0-0-1 1 3 8 G Q V R I 8 3 1-0-0-0-0 -0-0-0-1 2 4 9 J T Z V K A 3 1-0-0-0-0 -0-0-0-1 1 4 8 H R V R I 9 3 1-0-0-0-0 -0-0-0-1 1 3 6 C J M J C 6 2 1-0-0-0-0 -0-0-0-0-1 2 4 7 B C A 6 3 1-1-0-0-0-0 -0-0-0-0-0-1 2 3 5 5 4 3 1-1-0-0-0-0-0 -0-0-0-0-0-1-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-0-0-0-0-0-0-0-0*0*0*0*0*0*0-0-]-0 -]-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0-0-] Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 719 RMSBG 4.1 Profile factor 0.48 -]-]-]-]-0-]-0-0-0-0-0-0-0-0-0-0-1-1-1-1-1 -]-]-]-]-0-]-0-0-0-0-0-0-1-0-0-1-0-0-0-0-0 -]-]-]-]-]-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0 -]-]-]-0-]-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-] -]-]-]-0-0-0-1 1 1 2 2 2 1 2-1-1-1-0-0-0-0 -]-]-0-0-0-1 2 3 3 4 3 3 2 2 1-1-1-1-0-0-0 -]-]-0-0-1 1 3 6 8 8 7 6 4 3 2 1-1-1-0-0-0 -]-]-0-0 1 3 6 A E G F C 8 5 3 2 1-1-0-0-] -]-0-0-0 1 4 8 E L O O J C 7 4 2 1-0-0-0-0 -]-]-0-1 1 4 9 H Q W X R I A 6 3 2-0-0-0-0 -]-0-0-1 2 4 9 G Q X Z U L C 7 3 2-1-0-1-0 -0-0-0-1 1 3 7 D L S T R K C 7 3 1-0-0-0-0 -0-0-0-1 2 3 4 8 D J K J F A 6 3 1-0-0-0-0 -0-0-0-1 1 2 3 5 8 B C C A 7 4 2 0-0-0-0-] -0-0-1-1-1 2 2 3 5 6 7 6 5 4 2 1-0-0-]-0-] -0-0-0-1-1-2 2 2 3 4 4 4 3 2 1-0-0-0-]-]-] -0-0-0-1-1-1-1 2 2 2 2 2 2 1-0-0-]-]-]-]-] -0-0-0-1-0-1-1-1-2-2-2-1-1-0-0-]-]-]-]-]-] -0-0-1-1-0-1-1-1-1-1-1-1-1-0-]-]-]-]-]-]-] -0-0-1-0-1-0-0-0-0-1-1-0-0-]-]-]-]-]-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-]-]-]-]-0 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1239 RMSBG 2.4 Profile factor 0.50 -]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 2 1 1-1-0-0-0-0-0-] -]-0-0-0-0-1 1 3 4 5 5 4 3 2 1-1-0-0-0-0-] -]-0-0-0-1 1 3 5 8 A A 9 6 4 2 1-1-0-0-0-] -0-0-0-0-1 2 5 9 F K L I C 7 4 2-1-0-0-0-] -]-0-0-0-1 3 6 D L S V R I A 5 2-1-0-0-0-0 -]-0-0-0-1 3 7 E O W Z V M C 6 3-1-0-0-0-0 -]-0-0-0-1 2 6 C L S V R J B 5 2-1-0-0-0-] -]-0-0-0-0 2 4 8 E I K I D 8 4 2-1-0-0-0-0 -]-0-0-0-0 1 2 4 7 9 A 9 7 5 3 1-0-0-0-0-] -]-]-0-0-0-1 1 2 3 4 5 4 3 2 1-1-0-0-0-0-] -]-0-0-0-0-0-1 1 2 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-]-]-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 911 RMSBG 4.5 Profile factor 0.47 -0-0-0-0-0-0-0-0-0-0-0-0-]-0-]-0-]-]-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-]-]-] -]-0-0-0-0-0-1-0-0-1-1-1-0-0-0-]-]-]-]-]-] -0-0-0-0-1-0-1-1-1-1-2-2-0-0-0-0-]-]-]-]-] -]-]-0-0-0-0-1 1 2 2 3 2 2 1-0-0-0-]-]-]-] -]-0-0-0-1-1 2 2 3 4 4 3 3 2 1-0-0-0-]-]-] -]-]-0-0-1 1 2 3 5 6 7 6 5 3 2 1-0-0-]-]-] -0-0-0-0 1 2 4 5 8 B D C 9 6 3 1 1-0-0-0-0 -0-0-0-1 2 3 5 9 F K M K F 9 5 2 1-0-0-0-0 -0-0-1-2 2 4 7 D L S V S K C 6 3 1-0-0-0-] -1-1-2-2 3 4 9 F O W Z V M D 6 3 2-0-0-]-] -1-1-2-2 3 4 9 F N U W R J B 6 3 2-1-0-0-0 -0-1-2-2 3 4 7 B I M N J D 8 4 2 1-1-0-0-0 -0-0-1-1 2 3 5 7 B D D B 8 5 3 2 1-1-0-0-0 -]-0-0-0-1 2 2 4 5 6 6 5 4 3 2 1-1-1-0-0-1 -]-0-]-0-0-1 1 2 2 3 3 3 2 2 2-1-1-1-1-0-1 -]-]-]-]-0-0-0 1 1 1 1 1 1 2-1-1-1-0-0-1-1 -]-]-]-]-]-]-]-0-0-0-1-1-1-1-1-1-1-0-1-1-1 -]-]-]-]-]-]-]-0-0-0-1-1-1-0-0-1-0-0-0-0-0 -]-]-]-]-]-]-0-0-0-0-0-0-1-0-0-0-1-0-0-0-0 -]-]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-] List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 2 2 -66 444.2 425.4 907 997 2296 115 1.8 0.0 -27.8 34.0 648.2 Background plane gradient too steep -3 1 3 -20 912.4 -202.4 966 1042 24601 380 1.1 0.0 -0.6 38.6 890.0 Background plane gradient too steep 0 -4 -2 47 -294.7 -1171.9 1057 925 37358 535 1.1 0.0 0.5 -58.4 786.1 Background plane gradient too steep -2 -3 0 45 320.3 -1215.3 1061 985 5306 143 1.1 0.0 7.6 47.9 865.4 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.8 have been rejected as outliers in the determination of the detector error 1746 Spots measured on this image 320 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 193 740 218 215 185 100 49 23 20 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 1.0 0.8 0.9 0.9 0.9 0.8 1.0 1.0 1.5 1.8 220. 185. 192. 208. 218. 242. 318. 514. 833. 1876. 230. 185. 192. 209. 218. 237. 308. 486. 858. 1964. Maximum Intensity= 346531 Minimum Intensity= -591 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 36 36 38 53 47 52 48 320 40360 20821 10146 6737 3826 2651 1734 248 6887 741 379 238 236 252 233 195 163 253 55.9 45.2 36.6 25.9 14.3 10.2 8.1 1.5 19.4 Profile fitted partials: Number 62 113 167 190 199 214 238 243 1426 45556 10516 6299 4221 4084 2389 877 239 5230 682 249 232 236 265 241 199 171 243 39.6 26.0 20.2 14.4 11.9 8.2 4.1 1.4 11.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 36 36 38 53 47 52 48 320 40237 20332 9788 6505 3787 2734 1923 296 6804 595 363 267 256 257 231 195 163 253 59.6 43.6 29.6 22.0 12.9 10.0 8.9 1.8 18.0 Summation integration partials Number 62 113 167 190 199 214 238 243 1426 45485 10370 6141 4203 4177 2530 963 264 5247 682 249 232 236 265 241 199 171 243 39.9 25.8 19.8 14.4 12.2 8.8 4.5 1.5 12.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 795 1315 1290 1624 2064 4071 6047 SIGMA(IMEAN) 204 197 208 213 227 267 292 NUMBER 191 76 81 69 130 105 98 %age recorded 60 70 80 90 100 FULL IMEAN 8291 5990 7118 6859 11214 6804 SIGMA(IMEAN) 362 362 417 347 525 299 NUMBER 104 113 105 122 232 320 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 801270 254 62 32 8 9 12 8 3 2 2 1 2 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.008 -0.040 4 -0.034 0.008 0 0.000 0.000 0 0.000 0.000 46 0.003 -0.011 36 -0.005 -0.001 0 0.000 0.000 0 0.000 0.000 39 0.005 0.008 38 0.000 0.012 0 0.000 0.000 0 0.000 0.000 10 -0.005 0.004 17 -0.005 0.002 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 1 1733 Reflections written to MTZ file with batch number 109 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 6 4 0 2 0 0 0 22 Nhkls 0 0 5 3 2 0 1 0 0 0 11 Rfactor 0.000 0.000 0.234 0.043 0.022 0.000 0.009 0.000 0.000 0.000 0.027 SDratio 0.00 0.00 0.83 1.58 1.02 0.00 0.67 0.00 0.00 0.00 1.10 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 6 6 0 4 2 2 2 Nhkl 0 3 3 0 2 1 1 1 Rfactor 0.000 0.014 0.021 0.000 0.137-44.667 0.013 0.268 SDratio 0.00 1.44 0.81 0.00 1.21 1.36 0.39 0.56 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 110 Phi 109.00 to 110.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 -2 -3 0 -931.9 -72.8 954 864 200478 2689 1.2 0.0 7.5 -36.5 1141.9 Background plane gradient too steep 0 -4 -2 -41 -295.1 -1171.9 1057 926 11378 206 1.0 0.0 -0.3 -58.2 746.1 Background plane gradient too steep -2 -3 0 49 320.0 -1215.6 1061 985 13617 234 1.1 0.0 8.9 48.1 839.7 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.7 have been rejected as outliers in the determination of the detector error 1725 Spots measured on this image 285 are fully recorded, 17 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 5 182 736 212 211 145 135 54 19 26 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.4 1.4 1.2 230. 190. 193. 211. 217. 242. 317. 483. 837. 2412. 230. 190. 194. 213. 218. 241. 308. 492. 843. 2402. Maximum Intensity= 479145 Minimum Intensity= -524 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 20 19 36 32 40 38 45 55 285 96620 11520 13398 6288 5188 2984 825 310 11263 1319 280 280 237 278 236 189 167 306 73.0 34.8 42.9 24.1 18.3 11.3 4.4 1.7 20.7 Profile fitted partials: Number 63 109 156 189 211 238 236 238 1440 55453 9472 7297 5823 3269 2258 952 230 5744 807 233 247 257 258 239 201 171 252 45.8 30.0 20.0 16.7 10.1 8.3 4.3 1.3 12.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 20 19 36 32 40 38 45 55 285 96229 11105 12875 6149 5582 3141 925 375 11231 1327 251 309 242 266 232 186 168 306 65.4 36.8 35.9 22.3 18.2 11.8 4.9 2.1 19.4 Summation integration partials Number 63 109 156 189 211 238 236 238 1440 55275 9269 7117 5731 3414 2400 1047 274 5757 807 233 247 257 258 239 201 171 252 45.5 29.5 19.6 16.6 10.6 8.9 4.7 1.5 12.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 899 916 1742 3185 1771 6009 4544 SIGMA(IMEAN) 220 197 239 281 203 364 251 NUMBER 163 93 81 73 109 128 107 %age recorded 60 70 80 90 100 FULL IMEAN 7709 8146 6642 5276 13075 11231 SIGMA(IMEAN) 344 383 351 306 607 577 NUMBER 98 110 94 136 248 285 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 891230 247 70 36 15 3 16 9 6 3 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.7 for PARTIALS 4.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 0.024 -0.021 3 -0.012 -0.002 0 0.000 0.000 0 0.000 0.000 36 0.011 0.002 28 -0.008 -0.005 0 0.000 0.000 0 0.000 0.000 33 -0.007 -0.013 43 -0.018 0.002 0 0.000 0.000 0 0.000 0.000 7 0.000 -0.015 6 -0.040 0.006 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1706 Reflections written to MTZ file with batch number 110 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 18 4 2 0 0 0 0 0 26 Nhkls 0 1 9 2 1 0 0 0 0 0 13 Rfactor 0.000-1.209 0.126 0.062 0.028 0.000 0.000 0.000 0.000 0.000 0.084 SDratio 0.00 1.30 0.73 1.22 0.96 0.00 0.00 0.00 0.00 0.00 0.89 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 8 2 4 10 Nhkl 0 0 1 0 4 1 2 5 Rfactor 0.000 0.000 0.014 0.000 0.036 0.087 0.108 1.598 SDratio 0.00 0.00 0.32 0.00 0.73 1.44 0.80 0.98 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 111 Phi 110.00 to 111.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -3 0 -8 320.2 -1215.9 1061 985 329 100 1.1 0.0 7.3 48.6 848.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1703 Spots measured on this image 284 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 180 722 219 213 164 114 56 23 9 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.1 1.0 1.3 0.0 204. 188. 194. 203. 224. 243. 311. 516. 844. 2303. 204. 189. 195. 204. 224. 239. 309. 499. 836. 2303. Maximum Intensity= 351105 Minimum Intensity= -634 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 8 31 28 38 41 40 49 49 284 19431 12621 11844 5339 4186 3956 1031 303 5199 281 269 265 233 259 239 192 166 227 56.7 38.8 38.5 20.3 14.9 14.0 5.1 1.8 17.6 Profile fitted partials: Number 65 122 143 174 205 238 235 237 1419 36518 8842 8152 5470 3001 2730 995 312 5034 566 229 254 254 254 248 201 174 243 39.8 27.2 22.6 16.8 9.9 8.5 4.5 1.7 12.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 8 31 28 38 41 40 49 49 284 19065 12241 11305 5232 4278 4123 1111 352 5139 332 270 288 240 254 243 189 166 231 46.4 34.5 33.1 18.2 14.6 13.7 5.4 2.1 16.1 Summation integration partials Number 65 122 143 174 205 238 235 237 1419 36453 8659 7881 5405 3082 2914 1079 374 5046 566 229 254 254 254 248 201 174 243 39.9 26.8 21.9 16.7 10.2 9.2 4.8 2.0 12.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 512 955 1681 2570 2311 4204 7329 SIGMA(IMEAN) 200 202 223 228 212 321 417 NUMBER 175 85 69 63 124 117 103 %age recorded 60 70 80 90 100 FULL IMEAN 6642 8600 4766 9242 8015 5139 SIGMA(IMEAN) 301 536 253 380 355 253 NUMBER 103 100 110 118 252 284 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 711222 251 71 40 13 8 13 9 2 1 1 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.6 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 2 -0.012 -0.031 2 -0.006 -0.045 0 0.000 0.000 0 0.000 0.000 45 0.004 0.005 25 -0.004 0.000 0 0.000 0.000 0 0.000 0.000 29 0.002 0.003 32 -0.021 0.032 0 0.000 0.000 0 0.000 0.000 7 0.003 0.006 10 -0.018 0.015 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 0 1695 Reflections written to MTZ file with batch number 111 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 24 6 2 0 0 0 0 0 32 Nhkls 0 0 12 3 1 0 0 0 0 0 16 Rfactor 0.000 0.000 0.120 0.028 0.012 0.000 0.000 0.000 0.000 0.000 0.054 SDratio 0.00 0.00 0.72 0.71 0.62 0.00 0.00 0.00 0.00 0.00 0.71 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 6 2 6 6 2 6 4 Nhkl 0 3 1 3 3 1 3 2 Rfactor 0.000 0.013 0.029 0.238 0.058 0.120 0.052 0.244 SDratio 0.00 0.41 0.72 0.81 0.95 1.09 0.35 0.63 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 112 Phi 111.00 to 112.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 0 2 62 784.0 -512.7 995 1030 62807 869 1.1 0.0 12.5 31.7 688.9 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1750 Spots measured on this image 294 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 187 741 227 218 165 116 52 25 18 BGRATIO 1.4 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.8 0.9 0.9 0.9 1.2 1.7 1.5 243. 194. 191. 211. 224. 247. 317. 469. 779. 1892. 243. 194. 192. 212. 224. 244. 305. 461. 823. 1925. Maximum Intensity= 323121 Minimum Intensity= -462 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 21 36 36 49 43 46 48 294 48541 18432 10170 6684 5178 2380 1105 396 7306 845 362 236 229 256 227 198 167 260 46.2 45.3 37.5 27.2 18.5 9.7 5.3 2.3 19.2 Profile fitted partials: Number 60 124 156 198 193 236 237 252 1456 47044 9566 6189 5051 3102 2313 710 254 5049 696 236 229 249 256 240 198 174 242 47.1 27.7 20.4 16.2 9.8 8.3 3.4 1.4 12.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 21 36 36 49 43 46 48 294 48116 17919 9762 6551 5406 2493 1176 458 7257 706 337 274 251 266 228 196 167 260 52.7 45.1 30.1 22.1 16.8 9.8 5.7 2.6 17.9 Summation integration partials Number 60 124 156 198 193 236 237 252 1456 46874 9371 6042 4984 3169 2473 803 288 5056 696 236 229 249 256 240 198 174 242 47.1 27.2 20.0 16.1 10.1 8.9 3.8 1.6 12.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 644 861 2224 2826 1823 3756 5644 SIGMA(IMEAN) 202 200 223 237 214 289 371 NUMBER 189 80 98 71 127 117 88 %age recorded 60 70 80 90 100 FULL IMEAN 6453 7888 7739 11222 7894 7257 SIGMA(IMEAN) 377 481 324 420 356 325 NUMBER 118 113 100 107 248 294 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 1101236 258 64 39 17 6 8 5 5 0 2 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.9 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.013 -0.009 7 -0.010 0.002 0 0.000 0.000 0 0.000 0.000 34 0.011 -0.023 42 0.004 -0.009 0 0.000 0.000 0 0.000 0.000 40 0.000 -0.001 34 -0.006 0.011 0 0.000 0.000 0 0.000 0.000 6 -0.004 -0.017 10 -0.033 0.003 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 2 1741 Reflections written to MTZ file with batch number 112 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 22 6 6 2 0 0 0 0 40 Nhkls 0 2 11 3 3 1 0 0 0 0 20 Rfactor 0.000****** 0.113 0.065 0.019 0.015 0.000 0.000 0.000 0.000 0.050 SDratio 0.00 1.18 0.61 1.33 1.16 1.02 0.00 0.00 0.00 0.00 0.93 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 8 6 8 8 6 Nhkl 0 0 2 4 3 4 4 3 Rfactor 0.000 0.000 0.018 0.025 0.045 0.112 0.091 1.808 SDratio 0.00 0.00 1.05 0.98 0.53 1.14 0.53 1.16 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 113 Phi 112.00 to 113.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 3 3 0 761.6 542.2 896 1028 137111 1852 1.2 0.0 -16.9 26.5 872.3 Background plane gradient too steep -3 2 3 66 932.1 73.0 940 1045 194122 2605 1.2 0.0 -2.4 33.8 1079.2 Background plane gradient too steep -3 0 2 -40 784.1 -512.5 995 1030 33696 505 1.0 0.0 9.7 30.6 667.6 Background plane gradient too steep 0 -2 -1 26 -148.6 -584.8 1002 940 -134 45 1.0 0.0 1.1 -8.0 175.3 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.0 have been rejected as outliers in the determination of the detector error 1736 Spots measured on this image 301 are fully recorded, 13 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 186 751 218 187 153 137 62 21 20 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 1.0 1.0 1.3 1.3 271. 188. 192. 211. 216. 253. 318. 478. 888. 2028. 271. 188. 193. 212. 219. 254. 308. 464. 863. 2027. Maximum Intensity= 325438 Minimum Intensity= -558 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 29 35 33 43 45 47 53 301 67545 11344 13711 8363 4186 2909 863 396 8432 930 273 273 244 263 250 190 163 268 73.0 33.5 41.0 31.6 15.5 10.6 4.1 2.4 20.2 Profile fitted partials: Number 65 119 147 201 195 223 241 244 1435 41366 11269 7831 5081 3546 2697 844 254 5408 630 257 248 247 260 248 200 174 247 39.6 29.4 22.5 16.2 11.1 8.1 3.8 1.4 12.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 29 35 33 43 45 47 53 301 67003 10988 13236 8247 4345 3179 925 465 8386 938 255 319 273 260 233 190 166 272 67.6 33.8 33.0 25.9 14.8 12.0 4.3 2.7 18.6 Summation integration partials Number 65 119 147 201 195 223 241 244 1435 41299 11087 7592 4993 3661 2887 924 294 5419 630 257 248 247 260 248 200 174 247 39.6 29.0 21.9 16.1 11.7 8.7 4.2 1.6 12.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 504 791 3111 3839 2064 3878 7042 SIGMA(IMEAN) 198 196 282 268 217 257 395 NUMBER 192 93 86 58 120 119 100 %age recorded 60 70 80 90 100 FULL IMEAN 5769 7012 8168 8602 10386 8386 SIGMA(IMEAN) 309 309 408 362 515 362 NUMBER 97 94 100 134 242 301 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 861204 265 61 50 25 17 16 6 2 1 1 1 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.002 -0.002 5 0.009 -0.011 0 0.000 0.000 0 0.000 0.000 43 0.019 -0.034 32 0.005 -0.005 0 0.000 0.000 0 0.000 0.000 34 0.007 -0.002 35 -0.007 0.001 0 0.000 0.000 0 0.000 0.000 9 0.004 0.016 4 0.201 0.023 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 4 1721 Reflections written to MTZ file with batch number 113 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 43 6 12 4 2 0 0 0 71 Nhkls 0 2 21 3 6 2 1 0 0 0 35 Rfactor 0.000-2.770 0.172 0.016 0.033 0.012 0.009 0.000 0.000 0.000 0.043 SDratio 0.00 1.34 1.06 0.78 1.17 1.26 0.79 0.00 0.00 0.00 1.08 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 6 12 7 12 6 12 14 Nhkl 1 3 6 3 6 3 6 7 Rfactor 0.023 0.032 0.016 0.019 0.071 0.098 0.341 0.437 SDratio 1.17 1.35 1.09 1.18 1.08 1.00 0.59 1.25 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 114 Phi 113.00 to 114.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 0 -1 63 -489.4 352.7 914 907 1094 81 1.5 0.0 -8.5 -24.4 403.8 Background plane gradient too steep -3 2 3 -35 931.9 72.8 940 1045 75679 1048 1.2 0.0 -2.5 33.2 1040.7 Background plane gradient too steep 0 -2 -1 48 -148.6 -584.7 1002 940 -116 45 1.0 0.0 -0.1 -8.5 178.0 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1717 Spots measured on this image 287 are fully recorded, 14 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 193 749 236 201 140 93 66 21 16 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.0 0.9 1.2 1.5 0.0 216. 190. 194. 209. 224. 250. 316. 460. 831. 2295. 216. 190. 195. 210. 225. 248. 302. 454. 847. 2295. Maximum Intensity= 272907 Minimum Intensity= -606 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 21 32 37 44 46 47 47 287 45754 10647 13140 5693 3661 3106 1038 434 6351 699 257 275 230 253 244 195 166 248 54.5 33.8 42.8 23.3 13.8 12.1 5.0 2.4 18.0 Profile fitted partials: Number 70 129 123 178 215 226 234 255 1430 42931 11396 7127 3525 3874 2083 895 283 5290 647 258 240 232 268 240 202 174 247 41.3 29.4 21.7 12.2 10.6 7.2 4.1 1.6 11.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 21 32 37 44 46 47 47 287 45494 10239 12672 5639 3703 3366 1166 553 6338 674 252 301 247 251 237 191 167 250 50.5 31.8 36.1 19.5 13.2 12.6 5.7 3.1 16.6 Summation integration partials Number 70 129 123 178 215 226 234 255 1430 42830 11281 6920 3489 4037 2247 972 324 5323 647 258 240 232 268 240 202 174 247 41.4 29.2 21.2 12.2 11.2 7.9 4.5 1.8 12.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 550 1692 4361 2045 2826 2956 5428 SIGMA(IMEAN) 202 210 443 217 235 238 306 NUMBER 191 79 86 55 123 99 95 %age recorded 60 70 80 90 100 FULL IMEAN 11386 6531 7681 7526 7872 6338 SIGMA(IMEAN) 560 337 384 332 389 318 NUMBER 118 112 111 117 244 287 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 761184 277 60 51 22 16 14 11 5 0 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.1 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 0.047 0.043 3 -0.009 -0.087 0 0.000 0.000 0 0.000 0.000 25 0.041 -0.053 34 -0.002 -0.005 0 0.000 0.000 0 0.000 0.000 42 -0.005 0.007 31 -0.008 0.012 1 -0.050 0.047 0 0.000 0.000 10 -0.041 0.016 11 -0.031 0.020 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1700 Reflections written to MTZ file with batch number 114 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 70 18 14 12 0 0 0 0 114 Nhkls 0 0 35 9 7 6 0 0 0 0 57 Rfactor 0.000 0.000 0.134 0.030 0.069 0.021 0.000 0.000 0.000 0.000 0.052 SDratio 0.00 0.00 0.78 0.81 2.71 1.47 0.00 0.00 0.00 0.00 1.27 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 8 14 12 22 18 22 14 Nhkl 2 4 7 6 11 9 11 7 Rfactor 0.022 0.051 0.029 0.034 0.083 0.097 0.080 0.139 SDratio 1.19 1.27 2.02 1.04 1.06 1.83 0.60 0.40 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 115 Phi 114.00 to 115.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 0 -1 -40 -489.3 352.7 914 906 972 80 1.6 0.0 -7.6 -22.9 412.1 Background plane gradient too steep 0 -2 -1 -29 -148.6 -584.6 1002 939 -152 47 1.0 0.0 0.8 -9.6 184.0 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.3 have been rejected as outliers in the determination of the detector error 1719 Spots measured on this image 283 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 189 734 233 200 147 99 59 32 23 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 1.0 0.9 1.2 1.2 1.2 250. 188. 195. 212. 219. 247. 310. 501. 814. 1888. 250. 188. 195. 214. 220. 247. 299. 495. 778. 1881. Maximum Intensity= 263601 Minimum Intensity= -555 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 9 31 28 39 36 52 45 43 283 50753 18822 16668 7304 3837 2413 1218 455 7526 722 329 305 246 271 233 194 163 256 57.5 46.4 46.8 27.2 12.7 9.9 5.6 2.7 20.0 Profile fitted partials: Number 68 119 143 170 217 225 243 251 1436 42364 17542 6943 4943 3752 2089 773 280 5810 635 336 240 249 263 240 201 175 253 45.1 31.0 20.7 15.4 10.9 7.6 3.5 1.5 12.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 9 31 28 39 36 52 45 43 283 50399 18334 16053 7133 3907 2530 1350 534 7440 735 345 361 256 257 227 194 164 262 48.9 43.1 35.8 23.7 13.3 10.1 6.1 3.1 18.1 Summation integration partials Number 68 119 143 170 217 225 243 251 1436 42241 17334 6758 4879 3871 2269 880 300 5829 635 336 240 249 263 240 201 175 253 45.0 30.6 20.3 15.3 11.4 8.3 4.0 1.6 12.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 526 884 5397 1816 2718 4827 6621 SIGMA(IMEAN) 204 195 439 216 225 316 386 NUMBER 181 85 78 63 114 118 104 %age recorded 60 70 80 90 100 FULL IMEAN 5841 9065 8137 9688 9711 7440 SIGMA(IMEAN) 329 409 396 515 375 334 NUMBER 102 108 105 118 260 283 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 821190 256 68 43 25 17 20 5 9 3 0 0 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 3 0.001 -0.037 4 -0.008 -0.015 0 0.000 0.000 0 0.000 0.000 38 -0.001 -0.003 37 -0.020 0.029 0 0.000 0.000 0 0.000 0.000 41 -0.008 0.003 28 -0.006 0.015 0 0.000 0.000 0 0.000 0.000 10 -0.003 0.031 7 -0.006 0.044 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1707 Reflections written to MTZ file with batch number 115 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 74 22 8 4 4 2 0 0 116 Nhkls 0 1 37 11 4 2 2 1 0 0 58 Rfactor 0.000-0.556 0.126 0.049 0.037 0.014 0.023 0.033 0.000 0.000 0.046 SDratio 0.00 0.05 0.83 1.21 1.31 1.15 2.05 3.19 0.00 0.00 1.10 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 14 10 16 16 24 20 16 Nhkl 0 7 5 8 8 12 10 8 Rfactor 0.000 0.028 0.026 0.026 0.087 0.084 0.185 0.200 SDratio 0.00 1.57 1.50 0.99 0.92 1.05 0.73 1.01 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 116 Phi 115.00 to 116.00 ************************************************ Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1723 Spots measured on this image 307 are fully recorded, 5 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 166 761 224 198 169 127 43 21 13 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 1.0 1.2 1.2 1.1 263. 192. 194. 214. 221. 246. 317. 473. 825. 2142. 263. 192. 194. 215. 221. 242. 308. 467. 819. 2093. Maximum Intensity= 331621 Minimum Intensity= -775 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 30 34 49 35 41 49 57 307 54798 12829 9585 7156 3905 2514 1065 389 6622 725 274 261 230 246 232 197 167 242 53.3 42.8 30.2 28.8 14.5 10.2 5.1 2.3 18.5 Profile fitted partials: Number 61 118 148 163 222 219 241 244 1416 35160 8343 7976 5332 3000 2495 1049 238 4733 550 225 252 253 255 246 205 176 241 39.7 24.3 23.1 17.1 9.8 8.2 4.6 1.3 11.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 30 34 49 35 41 49 57 307 54556 12447 9180 7019 3918 2625 1162 488 6559 802 264 266 254 255 229 195 166 249 43.4 42.1 26.2 23.8 12.8 10.7 5.5 2.9 16.8 Summation integration partials Number 61 118 148 163 222 219 241 244 1416 35080 8204 7753 5276 3121 2696 1172 296 4769 550 225 252 253 255 246 205 176 241 39.8 24.0 22.5 17.0 10.3 9.0 5.2 1.6 12.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 518 964 3310 2644 3356 5905 4721 SIGMA(IMEAN) 199 198 292 228 263 288 263 NUMBER 195 93 82 62 123 108 92 %age recorded 60 70 80 90 100 FULL IMEAN 4251 6828 5431 9971 7358 6559 SIGMA(IMEAN) 248 316 323 560 365 348 NUMBER 95 97 95 118 256 307 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 921156 293 62 56 26 19 11 5 2 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.011 -0.003 8 0.015 -0.040 0 0.000 0.000 0 0.000 0.000 37 0.014 -0.021 35 -0.004 -0.009 0 0.000 0.000 0 0.000 0.000 40 0.003 0.003 30 -0.005 0.007 0 0.000 0.000 0 0.000 0.000 11 -0.011 0.024 7 -0.009 0.016 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 0 1718 Reflections written to MTZ file with batch number 116 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 58 4 6 6 0 0 0 0 74 Nhkls 0 0 29 2 3 3 0 0 0 0 37 Rfactor 0.000 0.000 0.150 0.030 0.036 0.018 0.000 0.000 0.000 0.000 0.056 SDratio 0.00 0.00 0.84 1.60 2.30 1.34 0.00 0.00 0.00 0.00 1.13 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 4 10 14 8 8 12 16 Nhkl 1 2 5 7 4 4 6 8 Rfactor 0.304 0.055 0.014 0.031 0.366 0.087 0.248 0.225 SDratio 1.46 2.87 0.62 1.33 0.90 0.56 0.97 0.70 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 117 Phi 116.00 to 117.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 0 1 89 489.2 -352.7 980 1001 128 56 1.3 0.0 3.3 8.9 265.7 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.6 have been rejected as outliers in the determination of the detector error 1753 Spots measured on this image 311 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 195 728 226 201 170 119 61 35 17 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.0 1.1 1.3 1.2 251. 192. 193. 215. 223. 251. 315. 496. 819. 2410. 251. 192. 194. 215. 224. 248. 305. 484. 811. 2382. Maximum Intensity= 444903 Minimum Intensity= -575 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 29 34 35 41 53 57 49 311 89807 17185 10159 6540 6530 2909 1053 367 8810 1160 319 246 243 280 235 192 165 271 72.1 41.7 35.3 23.1 20.3 12.1 5.2 2.2 19.4 Profile fitted partials: Number 57 118 172 174 221 207 238 255 1442 48073 13703 7508 5583 3954 2096 1012 266 5712 712 286 248 257 268 243 204 174 253 44.6 33.5 21.6 16.3 11.4 7.0 4.6 1.5 12.8 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 29 34 35 41 53 57 49 311 89382 16754 9775 6417 6761 3015 1134 388 8763 1245 323 270 254 286 232 190 167 279 58.2 39.2 29.8 20.8 19.2 12.5 5.5 2.3 17.7 Summation integration partials Number 57 118 172 174 221 207 238 255 1442 47960 13424 7298 5522 4091 2278 1113 318 5725 712 286 248 257 268 243 204 174 253 44.8 32.8 21.1 16.3 11.9 7.7 5.0 1.7 13.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 543 647 2615 2573 2502 3623 4203 SIGMA(IMEAN) 204 206 234 260 244 245 242 NUMBER 205 88 73 62 104 120 86 %age recorded 60 70 80 90 100 FULL IMEAN 8592 6673 8327 10392 11378 8763 SIGMA(IMEAN) 425 319 497 394 470 479 NUMBER 118 123 98 125 240 311 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 851164 266 85 67 30 18 24 9 3 0 0 1 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.9 for PARTIALS 4.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 -0.006 -0.013 9 -0.012 -0.013 0 0.000 0.000 0 0.000 0.000 35 -0.001 0.002 40 -0.013 0.021 0 0.000 0.000 0 0.000 0.000 43 0.000 0.007 39 -0.004 0.007 0 0.000 0.000 0 0.000 0.000 12 -0.007 -0.010 9 -0.006 0.012 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1742 Reflections written to MTZ file with batch number 117 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 6 20 6 4 0 4 0 0 0 40 Nhkls 0 3 10 3 2 0 2 0 0 0 20 Rfactor 0.000-1.186 0.145 0.027 0.033 0.000 0.009 0.000 0.000 0.000 0.035 SDratio 0.00 0.51 1.00 0.58 1.52 0.00 0.84 0.00 0.00 0.00 0.95 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 4 4 2 2 12 8 6 Nhkl 1 2 2 1 1 6 4 3 Rfactor 0.012 0.007 0.051 0.003 0.601 0.054 0.058 -2.128 SDratio 1.14 0.59 1.61 0.07 2.27 0.86 0.47 0.30 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 118 Phi 117.00 to 118.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 1 2 0 808.7 -237.0 969 1033 7870 867 1.2 5.8 -1.1 21.2 616.2 Poor profile fit, gradient too steep -2 0 1 -12 489.2 -352.7 980 1002 197 57 1.2 0.0 2.8 8.6 262.6 Background plane gradient too steep 0 -5 -2 5 -333.6 -1449.9 1083 922 207 106 1.0 0.0 -1.4 -56.6 979.0 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.1 have been rejected as outliers in the determination of the detector error 1737 Spots measured on this image 286 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 5 167 726 211 231 178 139 48 17 15 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 1.1 1.2 2.0 1.6 243. 192. 194. 209. 223. 249. 323. 480. 792. 2274. 243. 193. 195. 210. 224. 248. 317. 476. 820. 2306. Maximum Intensity= 497495 Minimum Intensity= -764 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 27 30 33 44 49 40 46 286 71684 11093 8056 7175 6727 2447 1149 358 8653 1134 267 229 236 253 234 202 167 278 45.3 36.8 32.8 28.5 25.0 9.3 5.3 2.1 19.4 Profile fitted partials: Number 57 120 176 185 210 214 252 237 1451 36921 9652 6128 4945 3998 2728 1052 325 4839 568 236 229 248 268 248 205 177 241 42.4 29.2 20.5 15.0 11.7 8.7 4.6 1.8 12.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 27 30 33 44 49 40 46 286 71614 10704 7635 6971 6875 2544 1265 421 8611 1015 247 238 262 281 233 196 166 276 51.3 37.8 28.9 23.5 21.6 9.3 6.0 2.4 18.5 Summation integration partials Number 57 120 176 185 210 214 252 237 1451 36925 9516 5950 4887 4130 2990 1165 398 4889 568 236 229 248 268 248 205 177 241 42.8 28.9 20.0 14.9 12.3 9.5 5.1 2.2 12.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 701 935 2760 2197 3673 4603 4665 SIGMA(IMEAN) 206 200 230 224 270 289 253 NUMBER 168 97 76 60 135 144 105 %age recorded 60 70 80 90 100 FULL IMEAN 4770 6439 3809 6364 10900 8611 SIGMA(IMEAN) 250 310 241 321 478 511 NUMBER 114 108 103 100 241 286 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 811142 303 78 36 32 18 33 5 4 3 1 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.1 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 1 -0.027 -0.026 6 -0.019 -0.028 0 0.000 0.000 0 0.000 0.000 27 0.002 -0.020 47 -0.006 -0.002 0 0.000 0.000 0 0.000 0.000 33 0.004 -0.001 46 -0.001 0.001 0 0.000 0.000 0 0.000 0.000 9 -0.016 -0.012 2 -0.014 -0.023 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1723 Reflections written to MTZ file with batch number 118 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 4 14 3 2 0 0 0 0 0 23 Nhkls 0 2 7 1 1 0 0 0 0 0 11 Rfactor 0.000-0.079 0.151 0.038 0.032 0.000 0.000 0.000 0.000 0.000 0.068 SDratio 0.00 0.05 0.95 1.36 1.39 0.00 0.00 0.00 0.00 0.00 0.96 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 3 2 4 4 4 2 Nhkl 0 2 1 1 2 2 2 1 Rfactor 0.000 0.055 0.038 0.089 0.054 0.290 -0.079-27.286 SDratio 0.00 0.54 1.36 1.26 1.56 0.29 0.05 1.01 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 119 Phi 118.00 to 119.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -2 0 9 339.4 -938.5 1035 987 -126 76 1.1 0.0 14.3 24.8 505.9 Background plane gradient too steep 0 -5 -2 43 -333.7 -1450.0 1083 922 24636 376 1.1 0.0 2.5 -55.1 994.3 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.1 have been rejected as outliers in the determination of the detector error 1714 Spots measured on this image 313 are fully recorded, 13 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 173 716 237 223 168 101 55 17 23 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.4 1.6 1.6 220. 193. 194. 209. 225. 246. 322. 491. 854. 2670. 220. 193. 195. 210. 226. 245. 316. 501. 870. 2702. Maximum Intensity= 648863 Minimum Intensity= -524 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 29 32 42 39 44 51 59 313 69941 11835 15969 6309 5076 2548 1313 348 8645 1097 266 336 250 257 234 195 169 281 46.5 37.7 39.4 21.5 18.7 10.6 6.2 1.9 18.1 Profile fitted partials: Number 60 113 149 179 210 227 234 229 1401 67417 8184 7119 4504 3572 2315 1029 296 6011 967 221 242 246 265 242 206 175 258 46.2 24.6 21.6 13.8 10.9 8.1 4.6 1.6 12.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 29 32 42 39 44 51 59 313 69757 11468 15444 6221 5132 2703 1448 411 8598 995 254 346 254 268 231 194 169 276 50.7 37.6 34.9 19.9 17.2 11.0 6.8 2.3 17.7 Summation integration partials Number 60 113 149 179 210 227 234 229 1401 67364 8055 6935 4507 3790 2524 1126 346 6070 967 221 242 246 265 242 206 175 258 46.3 24.4 21.2 14.0 11.5 8.9 5.0 1.9 12.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 921 664 1353 1853 5751 3828 6893 SIGMA(IMEAN) 203 204 218 213 343 244 346 NUMBER 194 81 72 68 106 125 107 %age recorded 60 70 80 90 100 FULL IMEAN 5870 6042 9075 12482 11728 8598 SIGMA(IMEAN) 364 369 429 914 563 520 NUMBER 90 123 88 110 237 313 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 721086 311 74 52 41 32 32 3 5 4 1 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.9 for PARTIALS 4.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 -0.002 0.019 8 0.002 -0.033 0 0.000 0.000 0 0.000 0.000 42 -0.002 -0.007 42 -0.002 0.003 0 0.000 0.000 0 0.000 0.000 32 -0.002 0.004 37 -0.006 0.024 0 0.000 0.000 0 0.000 0.000 5 0.027 0.054 11 -0.024 0.033 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 1 1699 Reflections written to MTZ file with batch number 119 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 12 8 0 0 0 0 0 0 22 Nhkls 0 1 6 4 0 0 0 0 0 0 11 Rfactor 0.000-1.282 0.112 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.051 SDratio 0.00 0.59 0.78 1.32 0.00 0.00 0.00 0.00 0.00 0.00 1.00 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 2 4 0 0 4 6 4 Nhkl 1 1 2 0 0 2 3 2 Rfactor 0.001 0.067 0.042 0.000 0.000 0.032 0.041 0.476 SDratio 0.06 2.62 0.79 0.00 0.00 0.47 0.34 1.01 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 120 Phi 119.00 to 120.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 0 -1 0 -693.0 546.9 896 887 2210 465 1.1 5.9 -3.2 -14.9 618.0 Poor profile fit 3 -2 -2 0 -842.2 -38.3 951 872 17461 1309 1.1 5.6 9.2 -33.2 850.3 Poor profile fit, gradient too steep -2 -2 0 66 339.4 -938.7 1035 987 4419 122 1.2 0.0 14.3 24.6 520.0 Background plane gradient too steep 0 -5 -2 43 -333.8 -1450.4 1083 922 28333 419 1.1 0.0 -2.4 -54.2 976.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.6 have been rejected as outliers in the determination of the detector error 1694 Spots measured on this image 328 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 185 666 222 209 208 115 41 25 21 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.4 1.1 1.7 214. 191. 194. 214. 223. 250. 325. 508. 788. 2226. 214. 192. 195. 214. 224. 248. 318. 508. 773. 2267. Maximum Intensity= 485897 Minimum Intensity= -749 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 35 36 36 49 51 40 65 328 39483 12265 9557 5966 4341 3584 1293 311 6364 661 283 232 244 257 241 199 172 249 50.1 36.2 36.2 20.9 15.7 13.7 5.9 1.8 18.1 Profile fitted partials: Number 68 97 143 162 201 222 248 225 1366 54444 10061 7388 4816 4479 2851 1093 230 6128 795 242 247 246 274 251 204 176 259 45.2 28.8 21.2 15.8 12.9 9.5 4.9 1.3 12.9 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 35 36 36 49 51 40 65 328 39420 11923 9170 5773 4446 3801 1400 353 6331 593 266 260 248 259 242 198 171 247 49.2 33.5 29.9 19.2 15.1 14.2 6.4 2.0 17.0 Summation integration partials Number 68 97 143 162 201 222 248 225 1366 54282 9853 7207 4799 4610 3065 1219 270 6168 795 242 247 246 274 251 204 176 259 45.3 28.4 20.9 15.9 13.4 10.4 5.5 1.5 13.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 573 959 1232 2678 2982 4620 5532 SIGMA(IMEAN) 203 205 208 233 231 325 301 NUMBER 169 90 74 59 106 97 93 %age recorded 60 70 80 90 100 FULL IMEAN 12141 8396 15222 5970 9425 6331 SIGMA(IMEAN) 732 424 798 275 379 318 NUMBER 100 114 96 112 256 328 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 781084 297 61 52 44 29 31 11 0 4 1 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.2 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 -0.004 0.000 9 -0.021 0.004 0 0.000 0.000 0 0.000 0.000 42 0.015 -0.011 39 -0.001 0.009 0 0.000 0.000 0 0.000 0.000 42 -0.005 -0.009 39 -0.009 0.009 0 0.000 0.000 0 0.000 0.000 6 -0.016 0.028 10 -0.001 0.021 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 4 1681 Reflections written to MTZ file with batch number 120 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 2 2 0 0 0 0 0 18 Nhkls 0 0 7 1 1 0 0 0 0 0 9 Rfactor 0.000 0.000 0.129 0.016 0.010 0.000 0.000 0.000 0.000 0.000 0.054 SDratio 0.00 0.00 0.68 0.26 0.42 0.00 0.00 0.00 0.00 0.00 0.62 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 2 6 4 0 2 Nhkl 0 1 1 1 3 2 0 1 Rfactor 0.000 0.002 0.040 0.010 0.183 0.089 0.000 0.500 SDratio 0.00 0.05 0.25 0.42 0.76 0.84 0.00 0.23 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1851 Reflections generated: 320 Fully recorded 1531 Partials 52 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1197 146 61 THERE ARE 1976 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1784 Reflections generated: 282 Fully recorded 1502 Partials 44 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1190 153 49 THERE ARE 1924 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_121.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_121.osc Filename: ../images/original/mpr17_121.osc ************************************************ Processing Image 121 Phi 120.00 to 121.00 ************************************************ 1784 Reflections generated: 282 Fully recorded 1502 Partials 44 Overlapped reflections 45 Too wide in phi Number of partials extending over 2 to 4 images 1190 153 49 THERE ARE 1924 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 284 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9862 147.92 1.0331 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0067 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0050 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9864 147.96 1.0328 7 -17 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0047 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 238 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = 0.007 0.001mm Background residual= 0.9 (peak scaled to 255) -1-1-1*1*1-1-1-1-0-0-0-0-0*0-0-0-0-0-0 -1-1*1-1-1-1-1-1-1-0-1-0-0-0-0-0-0-0-0 -0-0-1-1-1*1*1-0-1-0-1-0-0*0-0-0*0-0-0 -1-0-1-1*1-1*1*1*1-1-1-1-0-0-0-0-0-0-0 -0-0-1-1-1-1*1*1*1*1*1*1*1-0-1-0-0-0-0 -0-0-1-1*1*1*2 2 2 4 2 2*1-1-1-0-0-0-0 -1-0-0-1-1*1 2 5 6 A 6 6 2*1-1-0-0-0-0 -0-0-1-1*1 2 3 9 D M E B 4 2*1-0-0-0-0 -1-0-1-1*1 2 5 E M X P H 6 2*1-1-0-0-0 -0-0-1-1*1 2 7 G S Z V I 8 2*1-0-0-0-0 -0-0-1-1*1 2 6 D Q S S E 7 2*1*1-0-0-0 -0-0-0-0*1 2 4 8 I H J 8 5 1*1*1-1-0-0 *0-0-0-0-1*1 2 4 9 7 9 3 2*1-1-1-1-0-0 *0-0-1-0-0*1*2 2 4 2 3 1*1-0-1-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-1-0-1-0-1-1*1-1*1-0-0-0-0-0-0-0-0 -1-0-0-0-1-0-1-1-1-0-0-0-1-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-1-0-0-0-0-0-0*0-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.077mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9860 147.90 1.0330 11 -10 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: -0.0111 MAX. No. of Active Reflections= 32 1695 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.511209 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.03 0.00 Reciprocal cell dimensions: 0.019179 0.019179 0.012003 90.00 90.00 60.00 Total number of reflections = 965 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00038275 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.011 0.027 -0.028 0.019194 0.012031 Shifts 0.000 0.000 0.000000 0.000000 New -0.011 0.027 -0.028 0.019194 0.012031 S.D. 0.006 0.011 0.000005 0.000010 Mosaic spread Old 0.514 Shifts 0.000 New 0.514 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.068 0.029 -0.033 Mosaic spread New 0.514 S.D. 0.006 Reciprocal cell parameters 0.019194 0.019194 0.012031 90.000 90.000 60.000 Real cell parameters 92.756 92.756 128.150 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009847 -0.000536 0.009827 -0.513055 0.263947 0.816763 0.010260 -0.005612 0.006553 0.534555 -0.646246 0.544630 0.012890 0.018347 0.002291 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 ***** WARNING ***** Shift in missetting angles exceeds 0.050 degrees or cell parameter shift exceeds 2.5 sds Consider using a smaller angular width (WIDTH or ADD) if crystal is slipping or a larger angular width if refinement is unstable image FILENAME: ../images/original/mpr17_122.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_122.osc Filename: ../images/original/mpr17_122.osc ************************************************ Processing Image 122 Phi 121.00 to 122.00 ************************************************ 1835 Reflections generated: 323 Fully recorded 1512 Partials 59 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1162 168 43 THERE ARE 1963 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured Final rms residual: 0.062mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9853 147.79 1.0330 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0073 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.059mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9851 147.77 1.0330 14 -5 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0056 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9851 147.76 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0004 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0001 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0004 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0004 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0004 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0004 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0004 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.066mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9851 147.77 1.0331 22 1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0004 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.014 -0.001mm Background residual= 1.1 (peak scaled to 255) *0*0*0-0-0-1-0*1*1*1*2*2*2*2*1-1-1-0-1 *0-0*0-0-0-0*1*1*1*2*2*2*2*1*1-1-1-0-0 *0*0-0-0-1-1*1*2*2*2*2*2*1*1-1-0-0-0-0 *0-0-0-0-1*1*2*2*2*2*2*2-1-1-1-0-0-0-0 -0-0-0-1*1*1*2*2*3*2*2*1*1-1-1-0-1-0-0 -0-0-0*1*1*2*2 3 4 4 3 2*1-1-0-0-0-0-0 -0-1-1*1*1*2 4 6 9 8 7 4 2-1-0-1-0-0-0 -0-0-1*1*2 2 5 A I H G 7 4 1-1-0-0-0-0 -0-1-1*1*2 3 7 F R T P C 5 2*1-0-0-0-0 -1-1*1*1*1 3 8 I W Z U G 6 2-1-0-0-0*0 -1-1-1*1*1 2 6 G R W P F 5 2-1-1-0-0-0 -1-1-1*1*1 2 4 B G M F A 3 2-1-0-0-0-0 -1-1-0-1-1*1 2 6 7 B 7 5 2*1-1-0-0-0-0 -1-0-0-1-1*1*2 2 3 4 2 2*1-1-1*0-0-0-0 -1-1-0-0-1-1-1*1*1*1*1*1-0-0-0-0-0-0-0 -1-1-0-0-0-0-0-1*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.076mm; Weighted residual 0.4 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9851 147.76 1.0330 18 -1 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0010 MAX. No. of Active Reflections= 33 1722 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.515578 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.03 -0.03 Reciprocal cell dimensions: 0.019194 0.019194 0.012031 90.00 90.00 60.00 Total number of reflections = 1008 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 40 Sum of (RO-RC)/D*)**2 = 0.00040610 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 -0.001 0.003 0.019191 0.012026 Shifts -0.001 0.000 0.000000 -0.000001 New -0.001 -0.002 0.004 0.019191 0.012025 S.D. 0.006 0.011 0.000006 0.000010 Mosaic spread Old 0.513 Shifts 0.000 New 0.513 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.067 0.031 -0.029 Mosaic spread New 0.513 S.D. 0.006 Reciprocal cell parameters 0.019191 0.019191 0.012025 90.000 90.000 60.000 Real cell parameters 92.770 92.770 128.214 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009846 -0.000536 0.009822 -0.513055 0.263947 0.816763 0.010258 -0.005611 0.006549 0.534555 -0.646246 0.544630 0.012888 0.018344 0.002290 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_123.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_123.osc Filename: ../images/original/mpr17_123.osc ************************************************ Processing Image 123 Phi 122.00 to 123.00 ************************************************ 1809 Reflections generated: 307 Fully recorded 1502 Partials 50 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1159 170 48 THERE ARE 1935 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 294 Fulls and partials to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9850 147.76 1.0332 9 -4 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0047 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0335 8 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0061 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0067 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9849 147.73 1.0334 7 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0071 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 -0.004mm Background residual= 1.0 (peak scaled to 255) -0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0 -0-0*0-0-0-0-1-0-1-0-0-1-0-1-1-0-0-0-0 -0-0-0-0-1-1-1-1-1-0-1-1-0-0-1-0*1-0-0 -0-0-0-1-0-1-1*1-1-1-1-1-1-0-0-0-1-0-0 -0-0-0-1-0-1-1*1*2*1*1*1-1*1-0-0-0-0-0 -0-1-0-1-1-1*1 2 3 4 3 2*1-1-1-0-0-0-0 -1-0-1*1-1*1 2 5 8 9 7 5 2*1-1-0-0-0-0 -1-0-0-1*1 2 4 9 F J F A 4 2-1-1-0-0-0 -0-0-1*1*1 2 6 E O U P G 7 2*1-0-0-0-0 -1-1-0-1*1 3 7 H S Z V I 8 3*1-0-0-0-0 -0-1-0*1*1 2 7 F P U Q G 7 2*1-0-1-0-0 -1-1-0-1-1 2 4 A H J H A 4 2*1-1-0-0-0 -0-1-0-1-1*1 3 5 9 9 8 5 2*1-1-1-0-0-0 -1-1-0-0-1*1*2 2 4 3 3 2*1*1-0-1-0-0-0 -0-0-0-0-1-1-1*1*1*2*1*1-1-1-0-0-0-1-0 -0-0-0-0-0-1-1-0*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-1-0-0-0-1-0-1-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-1-0-0-0-0-0-0-0 -0-0-0-1-0-1-0-1-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.93 0.9851 147.77 1.0333 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: 0.0001 MAX. No. of Active Reflections= 35 1705 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.517868 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.03 -0.03 Reciprocal cell dimensions: 0.019191 0.019191 0.012025 90.00 90.00 60.00 Total number of reflections = 979 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00034874 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.000 0.008 -0.008 0.019201 0.012042 Shifts 0.000 -0.001 0.000001 0.000001 New 0.000 0.008 -0.009 0.019202 0.012043 S.D. 0.006 0.011 0.000006 0.000011 Mosaic spread Old 0.501 Shifts -0.001 New 0.500 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.074 0.026 -0.038 Mosaic spread New 0.500 S.D. 0.006 Reciprocal cell parameters 0.019202 0.019202 0.012043 90.000 90.000 60.000 Real cell parameters 92.716 92.716 128.024 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009852 -0.000537 0.009836 -0.513055 0.263947 0.816763 0.010264 -0.005614 0.006559 0.534555 -0.646246 0.544630 0.012896 0.018355 0.002294 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_124.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_124.osc Filename: ../images/original/mpr17_124.osc ************************************************ Processing Image 124 Phi 123.00 to 124.00 ************************************************ 1834 Reflections generated: 283 Fully recorded 1551 Partials 64 Overlapped reflections 56 Too wide in phi Number of partials extending over 2 to 4 images 1197 166 49 THERE ARE 1968 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 273 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.96 0.9846 147.69 1.0332 8 -10 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0088 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0332 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0069 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0064 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.97 0.9845 147.67 1.0331 5 -12 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.06 CCOM: 0.0062 20 Fulls to be measured 20 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.010 -0.004mm Background residual= 1.2 (peak scaled to 255) -0-0-0*0-0-0-0-0-1-0-0-0-0-1-0-0-0-0-1 -1*0-0*0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-0-1-0-1-0-0-1-0-0-0 -0-0-0-1-0-0-1-1*1-1*1-1-1-1-1-0-1-0-0 -1-1-1-0-1-1*1*1*2*1*1*1*1-1-1-1-0-1-0 -0-0-1-0-1*1*2 2 3 3 3 2*2-1-1-1-1-1-1 -1-1-1-0-1*2 3 5 9 9 8 5 2*1*1-1-1-1-1 -1-1-1-1*1 2 5 B I J H 9 4 2*1-1-1-1-0 *1-0-0-1*1 3 8 H R T P E 6 2*1-1-1-0-0 -0-0-1-1*2 3 9 J W Z T G 7 3*1-1-1-1-1 -0-1*1-1*1 3 7 I S V P E 6 2*1-1-1-0-0 -0-0-1-1*1 2 5 C I K H A 4 2*1-0-1-1-0 -1-0-1*1*1*1 3 6 9 B 8 5 2*1-1-0-1-1-0 -1-1-1-1-1*1*2 3 4 4 4 2*1-1-1-0-0-0-0 -0-0-1-1-1-1*1*1*2*2*2*1-1-1-1-0-0-0-0 -0-0-1-0-1-1-1-1-1*1*1-1-0-1-0-0-0-0-0 -0-0-1-0-0-1-1-1-1-1-0-0-1-0-0*0-0-0-0 -1-1-1-0-1-1-1-1-1-0-1-0-0-0-0-0*0*0-0 -1-1-0-1-1-0-1-1-1-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.96 0.9844 147.66 1.0332 15 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0014 MAX. No. of Active Reflections= 31 1714 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.518627 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.03 -0.04 Reciprocal cell dimensions: 0.019202 0.019202 0.012043 90.00 90.00 60.00 Total number of reflections = 996 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00039716 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.001 -0.004 0.016 0.019191 0.012023 Shifts 0.000 0.000 0.000000 0.000000 New -0.001 -0.004 0.016 0.019191 0.012023 S.D. 0.006 0.011 0.000007 0.000012 Mosaic spread Old 0.510 Shifts 0.000 New 0.510 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.071 0.030 -0.022 Mosaic spread New 0.510 S.D. 0.006 Reciprocal cell parameters 0.019191 0.019191 0.012023 90.000 90.000 60.000 Real cell parameters 92.767 92.767 128.240 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009846 -0.000536 0.009820 -0.513055 0.263947 0.816764 0.010259 -0.005611 0.006548 0.534555 -0.646246 0.544630 0.012889 0.018345 0.002290 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_125.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_125.osc Filename: ../images/original/mpr17_125.osc ************************************************ Processing Image 125 Phi 124.00 to 125.00 ************************************************ 1814 Reflections generated: 294 Fully recorded 1520 Partials 44 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1199 153 53 THERE ARE 1947 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 300 Fulls and partials to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9850 147.75 1.0332 15 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.11 CCOM: -0.0022 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9852 147.77 1.0332 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0003 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.79 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0331 11 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0006 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 0.002mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -1-0-0-0-0-0-0-1-1-0-1-0-0-0-0-0-0-0-0 -0-1-0-0-0-1-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0*1-1-1-0-0-0-0-0-0-0 -0-0-0-1-0*1*1*1*1*2*1*1*1-0-0-0-0-0-0 -0-0-0-1-1*1*1 2 3 4 3 2*1-1-1-0-0-0-0 -1-1-0-0-1*1 2 5 7 9 7 5 2*1-1-0-0-0-0 -1-1-0-1*1 2 4 A E L F A 4 2-1*1-0-0-0 -0-1-1*1*1 2 6 F N W P G 6 2*1-1*1*1-0 -0-1-0*1*1 3 7 H S Z U I 8 2*1*1*1-1-0 -0-1-1-1*1 2 6 E P T Q F 7 2*1-1-0-0*0 -0-1-1*1*1 2 4 8 H I H 9 5 2*1-0-0-0-0 -0-0-1-1-1*1 2 4 8 8 8 4 2*1-1-0-0-1-0 -1-0-0-0-1*1*1 2 3 3 3 2*1-0-0-0-0-0-0 -0-0-0-0-1-1*1*1*1*1*1-1-1-0-0-0-0-0-0 -0-0-0-1-0-0*1-1-1*1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9851 147.77 1.0332 11 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: -0.0002 MAX. No. of Active Reflections= 34 1718 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.520358 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.03 -0.02 Reciprocal cell dimensions: 0.019191 0.019191 0.012023 90.00 90.00 60.00 Total number of reflections = 990 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 36 Sum of (RO-RC)/D*)**2 = 0.00039639 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.000 -0.001 0.005 0.019195 0.012029 Shifts 0.000 0.002 -0.000001 -0.000002 New 0.000 -0.001 0.007 0.019195 0.012027 S.D. 0.006 0.011 0.000007 0.000013 Mosaic spread Old 0.510 Shifts 0.000 New 0.510 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.070 0.030 -0.015 Mosaic spread New 0.510 S.D. 0.006 Reciprocal cell parameters 0.019195 0.019195 0.012027 90.000 90.000 60.000 Real cell parameters 92.751 92.751 128.191 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009848 -0.000536 0.009824 -0.513055 0.263947 0.816763 0.010261 -0.005612 0.006550 0.534554 -0.646246 0.544630 0.012891 0.018348 0.002291 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_126.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_126.osc Filename: ../images/original/mpr17_126.osc ************************************************ Processing Image 126 Phi 125.00 to 126.00 ************************************************ 1805 Reflections generated: 275 Fully recorded 1530 Partials 66 Overlapped reflections 59 Too wide in phi Number of partials extending over 2 to 4 images 1162 166 55 THERE ARE 1938 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 268 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9850 147.75 1.0334 9 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0086 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9849 147.73 1.0335 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0085 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9848 147.72 1.0336 9 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: 0.0078 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.013 -0.012mm Background residual= 1.3 (peak scaled to 255) -0*0-1-0-1-0-0-0-1-0-0-0-1-0-0-0-1-1-1 -1-0-1-1-0-0-1-1-1-1-1-0-1-0-0-1-0-0-0 -1-0-0-0-0-0-1-1-1-1-1-0-1-0-0-1-0-0-1 -0-0-0-0-1-0-1-1*1*1-1-1-0-1-1-1-0-1-1 -0-1-0-0-1-1*1*1*2*2*2*1-1-0-1-0-0-0-0 -1-1-1-1-1-1*2 3 4 4 4 2*2-1-1-1-1-0-1 -1-1*1-1-1*2 3 5 9 9 9 5 2*1-1-1-0-0-1 -1*1-1-1*1 2 6 B I J H 9 5 2*1-1-1-1-1 -1-1-1*1*2 3 9 H S T Q D 6 2*1-1-1-1-1 -1-1-1-1*2 4 A K W Z T H 7 3*1*1-1-1-0 -1-0-1-1*2 3 9 J T W Q G 7 3*1*1-0-0-0 -1-1*1*1*2 3 6 E J N H C 5 2*1-1-1-0-0 -1-1-1-1*1*2 3 8 A D 9 7 3*2*1-0-1-0-0 -1-1-0-1-1*1*2 4 5 6 4 3*2*1*1-0-0-1-0 -0-0-0-1-1-1*1*2*2*3*2*2-1-1-1-0-0-0-1 -0-0-0-0-0-1-1*1*1*1*1-1-1-1-1-1-1-0-0 -1-0-0-0-0-0-0-1-1-1-1-1-1-1-0-1-1-0-0 -0-0-1-0-0-0-0-1-1-0-1-0-0*0-0-0-1-0-0 -1-0-0-0-1-0-1-0-0-0-1-1-1-0*0-0-0-1-0 Refinement using reflections over entire image Final rms residual: 0.057mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9845 147.68 1.0337 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0049 MAX. No. of Active Reflections= 32 1680 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.521907 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.03 -0.02 Reciprocal cell dimensions: 0.019195 0.019195 0.012027 90.00 90.00 60.00 Total number of reflections = 1018 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00040176 Rms Resid = 0.037 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 -0.005 0.004 0.019184 0.012009 Shifts 0.000 0.000 0.000000 0.000000 New 0.005 -0.005 0.004 0.019184 0.012009 S.D. 0.007 0.011 0.000008 0.000013 Mosaic spread Old 0.513 Shifts 0.000 New 0.513 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.064 0.029 -0.012 Mosaic spread New 0.513 S.D. 0.006 Reciprocal cell parameters 0.019184 0.019184 0.012009 90.000 90.000 60.000 Real cell parameters 92.802 92.802 128.389 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009843 -0.000536 0.009808 -0.513055 0.263947 0.816763 0.010255 -0.005609 0.006540 0.534555 -0.646246 0.544630 0.012884 0.018338 0.002287 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_127.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_127.osc Filename: ../images/original/mpr17_127.osc ************************************************ Processing Image 127 Phi 126.00 to 127.00 ************************************************ 1875 Reflections generated: 293 Fully recorded 1582 Partials 72 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1217 170 50 THERE ARE 2008 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9853 147.80 1.0334 15 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0031 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9855 147.83 1.0334 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0044 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9856 147.84 1.0334 13 -10 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0044 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.006 0.005mm Background residual= 0.9 (peak scaled to 255) *0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 *0-0-0-1-0-0-0-1-0-1-0-0-0-0-0-0-0-0-0 *0-0-0-1-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1-1-1-0-0-0-0-0-1-0 -1-0-0-0-0-1-1*1*2*2*1*1*1-1-1-0-0-0-0 -0-0-0-1-1*1*2 3 4 4 3 2*1*1-1-0-0-0-0 -0-1-1-1*1*1 3 6 9 A 8 5 2*1-1-0-0-0-1 -1-1-1-1*1 2 5 B I L H B 5 2*1-0-0-0-0 -0-1-1*1*1 3 6 F Q V R H 8 3*1-1-0-0-0 -0-1-0-1*1 3 7 H T Z V J 9 3*1*1-1-0-0 -0-0*1-1*1 2 6 E P U R G 7 3*1-1-1-0-0 -0-0-0*1*1 2 4 9 G J I B 5 2*1-1-1-0-0 -0-0-0-1*1*1 2 5 8 A 8 5 2*1*1-1-0-0-0 -0-0*1-1-1*1*1 2 3 4 3 2*1*1*1-1-0-0-0 -0-0-1-0-1-0*1*1*1*2*1*1-1-0-0-0-0-0-0 -0-0-0-1-0-0-1-1-0*1*1-1-0*0-0-0-0-0-0 -0-0-0-0-0-1-0-0-0-0-1-0-0-0-0-0-0*0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9854 147.81 1.0334 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0054 MAX. No. of Active Reflections= 35 1749 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523629 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.06 0.03 -0.01 Reciprocal cell dimensions: 0.019184 0.019184 0.012009 90.00 90.00 60.00 Total number of reflections = 1005 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 36 Sum of (RO-RC)/D*)**2 = 0.00036747 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 0.005 -0.004 0.019193 0.012023 Shifts -0.001 0.001 -0.000001 -0.000001 New 0.005 0.004 -0.003 0.019193 0.012023 S.D. 0.007 0.011 0.000008 0.000013 Mosaic spread Old 0.508 Shifts 0.000 New 0.508 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.064 0.022 -0.015 Mosaic spread New 0.508 S.D. 0.006 Reciprocal cell parameters 0.019193 0.019193 0.012023 90.000 90.000 60.000 Real cell parameters 92.760 92.760 128.240 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009847 -0.000536 0.009820 -0.513055 0.263947 0.816763 0.010260 -0.005612 0.006548 0.534554 -0.646246 0.544630 0.012890 0.018346 0.002290 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_128.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_128.osc Filename: ../images/original/mpr17_128.osc ************************************************ Processing Image 128 Phi 127.00 to 128.00 ************************************************ 1857 Reflections generated: 243 Fully recorded 1614 Partials 72 Overlapped reflections 58 Too wide in phi Number of partials extending over 2 to 4 images 1231 176 54 THERE ARE 1990 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 291 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9852 147.77 1.0333 10 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0114 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 13 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0103 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.94 0.9852 147.78 1.0332 14 -15 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0104 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.012 0.011mm Background residual= 2.1 (peak scaled to 255) -1-1-1-0-1-1-1-0-1-0-1-0-1-0-1-0-1-1-0 -1-1-1-0-0-1-0-0-1-1-1-0-0-1-0-0-0-0-0 -1-0-1-1-1-1-1-1-0-1-1-1-0-1-1-0-0-0-0 -1-1-1-0-1-1*1-1-1*1*2-1-1-0-0-1-0-1-0 -1-1-0-0-1-1*2*2*2*2*2-1-1-1-1-0-1-1-0 -1-1-1-0-1-1*2 3 5 4 4 3*2-1-1-1-1-1-0 -1-1-1-1-1*2 4 7 B B A 6 4*2-1-0-1-0-1 -1-1-1-1*2 3 7 C K M J A 5 2*2-1-1-1-1 -1-1-1-1*2 4 9 I T W Q F 7 3*2-1-1-1-0 -1-0-1-1*1 4 A K W Z S H 7 3*2-1-1-1-1 -1-1-1-1-1 4 8 H Q S N E 7 2-1-1-1-1-1 -1-1-1-1*2 2 6 B H J E A 5 2-1-1-1-1-1 -1-1-1-0-1*2 3 6 8 A 8 5 3*2-1-1-1-1-1 -1-1-1*0-1*1*2 3 4 5 4 3*1-1-1-1-0-1-0 -0-1-1-1-1-1-1-1*2*2*2*2-1-1-1-1-0-1-0 -1-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-0 -1-0-0-0-1-1*2-0-1-1-1-1-0-1-0-0-1-0-0 -0-1-1-1-0-1-1-1-1-0-0-1-1-0-0-0-1-0-1 -0-1-1-1-1-1-1-1-0-0-1-1-0-0-1-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9849 147.73 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0074 MAX. No. of Active Reflections= 34 1727 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.524595 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.06 0.02 -0.02 Reciprocal cell dimensions: 0.019193 0.019193 0.012023 90.00 90.00 60.00 Total number of reflections = 980 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00031264 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 0.008 -0.013 0.019199 0.012035 Shifts 0.000 0.000 0.000000 -0.000001 New -0.007 0.008 -0.012 0.019198 0.012035 S.D. 0.007 0.011 0.000008 0.000014 Mosaic spread Old 0.508 Shifts -0.001 New 0.506 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.074 0.024 -0.027 Mosaic spread New 0.506 S.D. 0.005 Reciprocal cell parameters 0.019198 0.019198 0.012035 90.000 90.000 60.000 Real cell parameters 92.732 92.732 128.111 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009850 -0.000536 0.009830 -0.513055 0.263947 0.816763 0.010263 -0.005613 0.006555 0.534555 -0.646246 0.544631 0.012893 0.018352 0.002292 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_129.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_129.osc Filename: ../images/original/mpr17_129.osc ************************************************ Processing Image 129 Phi 128.00 to 129.00 ************************************************ 1876 Reflections generated: 300 Fully recorded 1576 Partials 92 Overlapped reflections 58 Too wide in phi Number of partials extending over 2 to 4 images 1176 176 50 THERE ARE 2009 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 269 Fulls and partials to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.72 1.0332 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0005 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.72 1.0331 10 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0001 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9848 147.73 1.0331 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: 0.0002 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.008 0.024mm Background residual= 1.2 (peak scaled to 255) -1*0-0-0-1-0-0-1-1-1-1-0-0-1-1-0-0-1-0 -1-0-1*0-0-1-1-0-1-0-1-1-1-0-1-1-0-1-1 -1-1-1-0-1-0-1-1-1-1-1-1-1-1-1-0-1-0-0 -1-1-1-1-1-0-1-1*1*1*1-1-1-1-1-0-0*0-1 -1-0-1-1-1-1*1*2*2*2*2*2*1-1*1-0-1-0-0 -1-1-0-1-1*1*2 4 5 6 4 3*2*1*1-1-1-1-1 -1-1-1-1*1*2 4 8 B D A 7 3*2*1-1-1-1-1 -1-1-1-1*2 3 7 E L P J C 5 2*1-1-1-1-0 -1-1-1*1*2 4 9 J U Y R G 8 3*1*1-1-1-1 -1-1-1-1*2 3 9 K W Z U I 9 3*1-1-1-1-1 -0-1-1-1*1 3 7 G Q R P E 7 3*2-1-1-0-0 -1-1-1-1*1 2 5 A F H G 9 4 2*1-1-1-0-0 -0*0-1-0*1*2 3 5 8 8 8 4 2*1*1-1-1-0-1 -1*0-1-0*1*1*2 2 3 3 3 2*1-1-1-0-1-0-0 -1-0-1-1-1*1*1*1*2*1*1*1-0-0-1-0-0-0-0 -1-1-1-0-1-1-1*1*1-1*1*1-1-0-0-0-0-0-0 -1-1-0-1-1-0-1-1*1-0-1-1-1-0-0-0-0-0-0 -1-1-1-0-1-0-0-0-0-0-1-1-1-0-0*0*0-0-0 -1-1-1-0-1-0-0-0-0-0-0-0-0-0-1-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.042mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.47 96.98 0.9849 147.74 1.0329 10 -13 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0077 MAX. No. of Active Reflections= 34 1726 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.525313 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.02 -0.03 Reciprocal cell dimensions: 0.019198 0.019198 0.012035 90.00 90.00 60.00 Total number of reflections = 1003 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 37 Sum of (RO-RC)/D*)**2 = 0.00036310 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.008 0.004 0.007 0.019200 0.012033 Shifts 0.000 0.001 -0.000001 -0.000001 New -0.008 0.004 0.007 0.019200 0.012032 S.D. 0.007 0.011 0.000010 0.000015 Mosaic spread Old 0.511 Shifts 0.000 New 0.511 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.082 0.027 -0.020 Mosaic spread New 0.511 S.D. 0.006 Reciprocal cell parameters 0.019200 0.019200 0.012032 90.000 90.000 60.000 Real cell parameters 92.726 92.726 128.146 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009850 -0.000536 0.009827 -0.513055 0.263947 0.816763 0.010263 -0.005614 0.006553 0.534555 -0.646246 0.544631 0.012894 0.018353 0.002292 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_130.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_130.osc Filename: ../images/original/mpr17_130.osc ************************************************ Processing Image 130 Phi 129.00 to 130.00 ************************************************ 1838 Reflections generated: 281 Fully recorded 1557 Partials 98 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1159 166 44 THERE ARE 1973 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 290 Fulls and partials to be measured Final rms residual: 0.068mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.95 0.9848 147.72 1.0331 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0017 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0051 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.079mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9848 147.72 1.0332 10 -14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: 0.0046 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.005 0.011mm Background residual= 1.2 (peak scaled to 255) *0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-0 -0-0-0-0-1-1-0-1-0-1-1-0-0-0-0-0-1-0-0 -0-0-0-1-0-1-1-1*1*1-1-1-0-1-1-0-0-0-0 -0-1-0-0-0-1*1*1*2*2*1*1-1-0-1-0-0-0-0 -1-0-0-0-0*1*2 3 4 5 4 3*1*1-1-1-0-0-0 -1-0-0-0-1*2 3 7 9 D 9 6 2*1*1-1-0-0-0 -0-0-1-1*1 2 5 C H O I C 5 2*1-0-0-0-0 -0-1-0*1*1 3 7 H Q X R I 8 3*1-1-0-0-1 -0-1-1*1*1 3 8 I U Z V J 9 3*1-1-0-0-0 -0-1-1*1*1 3 7 F Q T R G 8 3*1-1-1-0-0 -1-0-1*1*1 2 4 9 H H I A 6 2*1-1-0-0-0 -0-0-0-1*1*1 2 5 8 9 9 5 3*1*1-1-1-0-0 -0-0-1-0*1*1*1 2 3 3 4 2*2*1-0-1-0-0-0 -0-0-1-0-1*1*1*1*1*2*2*1-1-1-1-0-0-0-0 -0-0-1-0-1-0-1-1*1*1-1-0-1-1-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-0-1-0-0-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.093mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9845 147.68 1.0334 12 -14 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0040 MAX. No. of Active Reflections= 33 1683 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.526420 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.08 0.03 -0.02 Reciprocal cell dimensions: 0.019200 0.019200 0.012032 90.00 90.00 60.00 Total number of reflections = 1006 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00037435 Rms Resid = 0.036 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 -0.002 0.008 0.019192 0.012018 Shifts 0.002 -0.001 0.000001 0.000003 New -0.004 0.000 0.007 0.019194 0.012020 S.D. 0.008 0.011 0.000010 0.000016 Mosaic spread Old 0.509 Shifts 0.000 New 0.508 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.084 0.031 -0.013 Mosaic spread New 0.508 S.D. 0.006 Reciprocal cell parameters 0.019194 0.019194 0.012020 90.000 90.000 60.000 Real cell parameters 92.756 92.756 128.265 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009847 -0.000536 0.009818 -0.513055 0.263947 0.816763 0.010260 -0.005612 0.006547 0.534555 -0.646246 0.544631 0.012890 0.018347 0.002289 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_131.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_131.osc Filename: ../images/original/mpr17_131.osc ************************************************ Processing Image 131 Phi 130.00 to 131.00 ************************************************ 1832 Reflections generated: 276 Fully recorded 1556 Partials 110 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1144 164 49 THERE ARE 1967 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 247 Fulls and partials to be measured Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9851 147.76 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: 0.0113 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.79 1.0333 14 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0126 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9853 147.80 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: 0.0114 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.016 0.005mm Background residual= 1.2 (peak scaled to 255) -0-1-0-0-1-1-1-0-1-0-1-0-0-0-0*0-0-0-0 -0-0-1-0-0-0-1-0-0-1-1-1-0-0-0-0-0-0-0 -0-1-1-0-1-1-1-1-1-0-1-1-1-0-1-0-0-0-1 -0-1-0-0-1-1*1-1*1*1*1-1-0-1-1-0-0-0-0 -0-0-1-0-1-1*1*1*2*2*2*1-1-1*1-0-0-1-1 -0-0-1-1-1*1*2 3 4 4 3 3*2*1-1-0-1-1-1 -0-0-0-1*1*2 3 6 A A 8 6 3*1*1-0-0-1-0 -0-1-1-1*1 2 6 C J L G A 4 2*1-0-1-1-0 -1-0-1-1*2 4 9 I S V P F 7 2*1*1-1-0-0 -1-1-1*1*2 4 A K W Z T H 8 2*1-1-1-0-0 -1-1*1*1*2 3 9 I R T O E 6 2*1-1-1-0-0 -1-0-1-1*2 2 6 C H J G 9 4 2*1-1-1-1-1 -0-1-1-1*1*2 4 6 8 A 8 4 2*1-1-1-0-0-0 -0-0-1-1*1*1*2 3 4 4 3 2*1*1-0-0-0-0-0 -0-1-1-1-1-1*1*2*2*1*1-1*1-1-1-0-0-0-0 -1-0-1-1-0-0-1-1*1-1-1-1-1*1-1-0-0-0-0 -1-0-0-0-1-0-0-1-1-1-0-1-0-1-1-0-0-0-0 -0-0-0-0-1-0-0-0-1-0-0-1-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.90 0.9848 147.73 1.0335 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: 0.0100 MAX. No. of Active Reflections= 34 1665 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.527161 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.08 0.03 -0.01 Reciprocal cell dimensions: 0.019194 0.019194 0.012020 90.00 90.00 60.00 Total number of reflections = 1014 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00038803 Rms Resid = 0.036 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.010 0.004 0.006 0.019198 0.012025 Shifts 0.001 -0.002 0.000002 0.000003 New 0.010 0.005 0.004 0.019199 0.012028 S.D. 0.008 0.011 0.000011 0.000017 Mosaic spread Old 0.514 Shifts 0.000 New 0.514 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.081 0.020 -0.009 Mosaic spread New 0.514 S.D. 0.006 Reciprocal cell parameters 0.019199 0.019199 0.012028 90.000 90.000 60.000 Real cell parameters 92.728 92.728 128.188 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009850 -0.000536 0.009824 -0.513055 0.263947 0.816763 0.010263 -0.005614 0.006551 0.534555 -0.646246 0.544631 0.012894 0.018352 0.002291 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_132.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_132.osc Filename: ../images/original/mpr17_132.osc ************************************************ Processing Image 132 Phi 131.00 to 132.00 ************************************************ 1860 Reflections generated: 293 Fully recorded 1567 Partials 108 Overlapped reflections 61 Too wide in phi Number of partials extending over 2 to 4 images 1161 163 41 THERE ARE 1982 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 334 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9847 147.71 1.0335 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0002 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9847 147.71 1.0334 13 -13 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0039 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.94 0.9848 147.71 1.0334 13 -14 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0046 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.015 -0.004mm Background residual= 1.7 (peak scaled to 255) -0-1-0-0-0-0-0-1-0-1-1-1-0-0-1-0-1-0-1 -0-0-0-1-0-0-1-1-0-0-0-0-1-0-0-0-0-0-0 -1-0-0-0-0-0-0-1-1-1-1-1-1-0-1-1-0-1-0 -0-0-0-0-0-1-1-1*1*1-1-1-1-1-1-0-1-1-0 -1-0-1-1-1-1*1*1*2*2*2*1-1-1-1-0-1-0-0 -1-1-1-0*1*2*2 3 4 4 4 3*1-1-1-0-1-1-0 -1-1-1-1*1*2 3 6 9 A 9 5 3*2*1-1-1-1-1 -1-1-1*1*2 3 6 B I J G A 4 2-1-1-1-0-1 -1-1-1*1*2 4 8 H S U P E 6 3-1-1-1-1-0 -1-1*1-1*2 4 A L X Z S H 7 3*2-1-1-1-1 -1-1-1*1*2 3 9 J T V P F 7 3*1-1-0-1-1 -1-1-1*1*2 3 6 D J L H 9 5 2*1-1-1-0-1 -1-1-1-1*1*2 4 7 A C 9 5 2-1-1-1-1-1-1 -0-1-0-1-1*2*2 3 4 5 4 2*2*1-1-1-0-1-1 -1-0-1-1-1-1-1*2*2*2*2*1-1-1-1-1-1-1-1 -0*0-0-1-1-1-1*2-1*2*1-1-1-1-1-1-0-1-0 -1-0-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-1-1 -0-1-0-0-1-1-1-1-0-0-0-1-1-1-1*0-1-1-1 *0-1-0-1-1-0-1-1-1-1-0-1-1-1-1-1-0-0-0 Refinement using reflections over entire image Final rms residual: 0.061mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9843 147.65 1.0335 13 -12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0021 MAX. No. of Active Reflections= 31 1691 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.528391 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.08 0.02 -0.01 Reciprocal cell dimensions: 0.019199 0.019199 0.012028 90.00 90.00 60.00 Total number of reflections = 974 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00033465 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.002 0.013 -0.012 0.019204 0.012038 Shifts 0.001 0.000 0.000001 0.000001 New 0.002 0.014 -0.013 0.019205 0.012039 S.D. 0.008 0.010 0.000011 0.000017 Mosaic spread Old 0.510 Shifts -0.001 New 0.509 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.091 0.009 -0.022 Mosaic spread New 0.509 S.D. 0.006 Reciprocal cell parameters 0.019205 0.019205 0.012039 90.000 90.000 60.000 Real cell parameters 92.703 92.703 128.068 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009853 -0.000537 0.009833 -0.513055 0.263947 0.816763 0.010266 -0.005615 0.006557 0.534554 -0.646246 0.544631 0.012898 0.018358 0.002293 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1830 Reflections generated: 275 Fully recorded 1555 Partials 55 Overlapped reflections 60 Too wide in phi Number of partials extending over 2 to 4 images 1190 182 47 THERE ARE 1972 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 121 Phi 120.00 to 121.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 5.1 0.001 -0.010 738 2.41 3.36 2084.6 12.1 0 1 611 0.986 2 6 63 63 136 21 19 2.6 0.015 -0.022 1280 0.33 -0.41 2125.1 13.5 0 2 610 0.980 3 6 63 136 193 21 21 2.7 0.008 -0.025 849 2.39 -2.65 2096.4 9.5 76 1 703 0.965 4 63 136 6 63 19 21 3.7 -0.004 0.007 2606 0.39 0.13 2090.4 13.1 0 31285 0.986 5 63 136 63 136 19 19 0.9 0.003 0.002 1921 -0.38 0.27 1621.6 6.3 0 104 355 1.000 6 63 136 136 193 19 21 2.5 0.001 -0.002 2772 0.14 -0.35 2115.9 6.8 70 101455 0.997 7 136 193 6 63 21 21 4.8 -0.010 0.021 771 -2.03 2.43 2040.3 19.6 0 2 611 0.958 8 136 193 63 136 21 19 2.3 0.001 0.010 1260 -1.04 0.67 2093.1 9.5 0 1 577 0.987 9 136 193 136 193 21 21 6.1 0.013 0.021 889 -2.41 -3.04 2110.8 21.8 32 1 611 0.983 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 738 RMSBG 5.1 Profile factor 0.51 -]-]-0-1-1-1-1-1-0-0-0-0-0-0-]-]-]-]-]-]-] -]-]-0-1-1-2-1-1-0-0-0-0-0-0-]-]-]-]-]-]-] -]-0-1-1-1-2-1-1-1-1-1-1-0-0-]-]-]-]-]-]-] -]-0-1-1-1-2-1-1-1-1-1-1-0-0-]-]-]-]-]-]-] -]-0-0-1-1-1-1 2 2 2 3 2 1 1-0-0-0-]-0-]-] -0-0-1-1-1-2 2 3 3 4 4 4 3 2 1-0-0-]-]-0-] -0-0-1-1-1 2 3 4 6 7 9 8 7 5 2 1-0-0-0-]-] -0-0-1-1 1 2 4 6 A D G F C 8 4 2 0-0-0-0-] -0-1-1-1 1 3 5 9 F L O N I B 6 3 1-0-0-0-] -0-0-0-1 1 3 6 B K S W U M E 7 4 1-0-0-0-0 -0-0-0-1 1 4 7 E N V Z W N F 8 4 2-1-0-0-0 -0-0-0-1 2 4 7 E M T W S K D 7 4 2-1-1-1-0 -]-0-0-1 2 3 6 C I N O M G A 6 3 2-1-1-1-0 -]-0-]-0 1 2 4 9 C G G F A 7 4 3 2-1-0-0-0 -]-]-]-0-0 2 3 6 8 A A 9 6 4 3 2-1-1-0-0-0 -]-]-]-0-0-0 2 3 4 5 6 5 3 3 2-2-1-0-1-0-1 -]-]-]-]-0-0-1 1 3 3 3 3 3 2-1-1-1-1-0-0-0 -]-]-]-]-]-0-0-1-1-2-1-1-1-2-1-1-0-0-0-0-0 -]-]-]-]-]-]-]-0-0-1-0-1-1-1-1-1-0-0-0-0-] -]-]-]-]-]-]-]-0-0-0-0-0-0-1-1-0-0-1-0-0-0 -]-]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-1-0-0-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1280 RMSBG 2.6 Profile factor 0.52 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-1-0-0-0-0-0-] -0-0-0-0-0-0-1 1 2 2 2 2 2 1-1-1-0-0-0-0-] -0-0-0-0-0-0 1 2 3 5 5 5 4 3 1-1-0-0-0-0-] -]-0-0-0-0 1 2 4 7 9 B B 9 5 3 1-0-0-0-0-0 -]-0-0-0-0 1 3 6 B H K J F 9 5 2-1-0-0-0-0 -0-0-0-0-1 2 4 9 H P U S L D 6 2-1-0-0-0-0 -0-0-0-0-1 2 5 B K U Z W O F 7 3-1-0-0-0-0 -]-]-0-0-1 2 5 A J S X U M E 6 3-1-0-0-0-0 -]-0-0-0-1 2 4 9 F L O M G A 5 2-1-0-0-0-] -]-0-0-0-1 2 3 6 A D F E A 6 3 1-0-0-0-0-] -]-0-0-0-0-1 2 4 6 8 8 7 5 3 2-1-0-0-0-0-] -0-0-0-0-0-1-1 2 3 4 4 3 2 1-1-0-0-0-]-0-] -0-0-0-0-0-1-1-1-2-2-2-2-1-1-0-0-0-0-0-0-] -]-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-]-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-] -0-0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 849 RMSBG 2.7 Profile factor 0.45 *]*]*]*]*]*0*0*0*0*1*0-1-0-0-0-0-0-0-0-0-0 *]*]*]*0*0*0*0*1*0*1*0-1-0-0-0-0-0-0-0-0-0 -]*]*]*]*]*0*0*0*0*1-1-1-0-1-0-0-0-0-0-0-] -]-]*]*0*0*0*0*1*1-1-1-1-1-0-0-0-0-0-0-0-] -]-]-0-]-0-1-1 1 1 1 1 1 1 1-1-0-0-0-0-0-0 -]-]-]-0-1-1 2 2 2 2 2 2 2 2 1-1-0-0-0-0-] -]-]-0-1-1 1 2 3 4 5 5 5 4 3 2 1-1-1-0-0-] -]-0-0-1 1 2 3 5 8 A B B 8 5 3 1 1-1-0-0-0 -]-0-0-0 1 2 4 8 D I K J E 8 4 2 1-1-0-0-] -]-0-0-1 1 2 5 A H Q T R L D 6 3 1-1-0-0-0 -]-0-0-1 1 3 5 B K U Z X P G 8 3 1-0-0-0-] -]-0-0-1 1 3 5 B I S X V O F 8 3 1-1-0-0-0 -]-0-0-1 1 3 5 9 E M P O J C 6 2 1-1-0-0-0 -]-0-0-0 1 2 4 6 9 E G F C 7 4 1 1-0-0-0-] -]-0-0-1-1 2 3 4 6 7 8 8 6 4 2 1-0-0-0-0-] -0-0-0-0-1-1 2 3 3 4 4 3 2 2 1-1-0-0-]-0-] -0-0-0-0-0-1-1 2 2 2 2 2 1 1-0-0-0-0-]-0-] -0-0-0-0-0-1-1-1-1-1-0-1*0*1*0*0*]*0*0-]-] -]-]-0-0-0-1-0-1-0-0-0*0*0*0*0*0*0*0*]*]-] -]-0-]-0-0-0-0-0-0-0*0*0*]*0*0*0*]*0*]*]*] -0-0-0-0-]-0-0-0-0-0*]*0*]*0*]*]*0*]*]*]*] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2606 RMSBG 3.7 Profile factor 0.53 -]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-] -]-]-]-]-]-]-0-]-0-0-0-]-]-]-]-]-]-]-] -0-0-]-0-0-]-0-0-0-0-0-0-0-0-]-0-0-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-1-1 2 3 3 3 3 2 1-1-0-0-0-0-0 -0-0-1-1-1 2 4 6 8 8 7 4 2 1-1-1-1-1-0 -0-0-1-1 2 3 6 B F G D 9 5 2 1-1-1-1-0 -0-1-1-1 2 4 9 G N P L D 7 4 2-1-1-0-0 -0-0-1-1 2 5 B K U X R I 9 5 2-1-1-0-0 -0-1-1-1 2 5 B L V Z U K A 5 2-1-1-0-0 -0-0-1-1 2 4 9 I R U R I A 5 2-1-1-0-0 -0-0-0-1 2 3 7 D J M J E 8 4 2-1-1-0-0 -0-0-0-1 1 2 5 8 C D C 9 5 3 2-1-1-0-0 -0-0-0-1-1 2 3 5 6 7 7 5 3 2-1-1-0-0-0 -0-0-0-0-0-1 1 3 3 4 4 3 2-1-1-0-0-0-0 -0-0-0-0-0-1-1-1-2-2-2-2-1-1-0-0-0-0-0 -]-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-]-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-]-] -]-]-]-]-]-0-0-0-0-0-]-]-0-0-]-]-]-]-] -]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-]-] Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1921 RMSBG 0.9 Profile factor 0.54 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 3 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 5 8 9 8 5 2-1-0-0-0-0-0 -0-0-0-0-0 2 4 A G J H A 5 1-0-0-0-0-0 -0-0-0-0-1 2 6 F P V Q G 7 2-1-0-0-0-0 -0-0-0-0-1 2 7 H T Z U J 8 3-1-0-0-0-0 -0-0-0-0-1 2 6 F P U Q G 7 2-0-0-0-0-0 -0-0-0-0-0 1 4 A G J G A 4 1-0-0-0-0-0 -0-0-0-0-0-1 2 5 8 9 7 4 2-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 3 3 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2772 RMSBG 2.5 Profile factor 0.49 *0*]*0*0*0*0*0*0*0*0*0-0-0-0-]-]-]-]-] -0*0*0*0*0*0*0*0*0*0*0-0-0-0-0-]-]-]-] -0-0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-]-] -0-0-0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-1-1 2 3 4 5 5 3 2-1-0-0-0-0-0 -0-0-0-0-1 2 3 6 A B A 7 4 2-1-0-0-0-0 -0-0-0-1 1 2 5 B I L J D 6 3 1-1-0-0-0 -0-0-0-1 2 3 8 G Q V S I 9 3 2-1-1-0-0 -0-0-1-1 2 4 9 J U Z V K A 4 2-1-1-0-0 -0-0-0-1 2 4 9 H R V R I 9 3 1-1-1-0-0 -0-0-0-1 1 3 6 D K M J C 6 2 1-1-0-0-0 -0-0-0-0-1 2 4 7 B C A 6 3 1-1-0-0-0-0 -0-0-0-0-0-1 2 3 5 5 4 3 1-1-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0*0*0*0*0*0*0-0-0-0 -]-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0-0-0 -]-]-]-]-0-0-0-0*0*0*0*0*0*0*0*0*0*0-0 -]-]-]-]-]-]-0-0*0*0*0*0*0*0*0*0*0*0*0 Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 771 RMSBG 4.8 Profile factor 0.48 -]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-]-]-0-0-0-0-0-0-0-1-0-0-0-0-1-0-0-0 -]-]-]-]-]-]-0-0-0-0-0-0-1-1-0-1-0-0-0-0-] -]-]-]-0-]-]-0-0-1-0-1-0-1-1-1-1-1-1-0-0-0 -]-]-0-0-0-0-0 1 2 1 2 1 1 1-2-1-1-1-0-0-0 -0-]-0-0-0-1 2 3 3 4 4 3 3 2 1-1-2-1-0-0-0 -]-0-0-0-0 2 3 5 7 8 8 7 5 3 2 2-1-1-1-0-0 -0-0-0-0 1 3 6 A E G F C 9 5 3 2 2-1-1-0-0 -]-0-0-0 2 4 8 E L P P L E 8 5 3 2-2-1-0-0 -]-0-0-0 2 4 9 G P W X T K C 7 4 3-2-1-1-0 -0-0-0-1 2 4 8 F O W Z V N E 8 4 2-1-0-0-0 -0-0-0-1 2 3 6 C K Q T R L D 7 4 2-1-0-0-] -0-0-1-2 2 3 5 8 D H K J F B 6 3 1-0-]-]-] -]-0-1-1 1 2 3 5 7 A B B 9 6 4 2 1-0-0-]-] -0-0-0-1-1 2 2 3 4 6 6 6 5 3 2 1-0-]-0-]-] -0-0-1-1-1-2 2 2 2 3 3 3 2 1 1-0-0-]-]-0-] -0-0-0-1-1-1-1 1 1 2 2 2 0 0-0-]-]-0-0-0-] -0-1-1-1-1-1-1-1-1-1-1-0-0-]-]-]-]-]-0-0-0 -0-0-1-1-1-1-1-0-1-1-0-0-0-]-]-]-]-]-0-0-0 -1-0-0-1-1-0-0-0-1-0-0-]-]-]-]-]-]-]-]-0-1 -0-0-0-0-0-]-0-0-0-0-0-]-]-]-]-]-]-]-]-1-3 Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1260 RMSBG 2.3 Profile factor 0.50 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 1 2 2 2 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 3 4 5 5 5 4 2 1-1-0-0-0-0-0 -]-0-0-0-0 1 3 5 8 A B A 7 5 3 1-0-0-0-0-0 -]-0-0-0-1 2 4 9 F K L J E 8 4 2-1-0-0-0-0 -0-0-0-0-1 2 6 D L S V S K C 6 3-1-0-0-0-] -0-0-0-0-1 3 6 D N V Z W N D 7 3-1-0-0-0-] -0-0-0-0-1 2 5 B K R U R K C 6 3-1-0-0-0-] -0-]-0-0-0 1 4 7 D H J H D 8 4 2-1-0-0-0-0 -]-0-0-0-0 1 2 4 6 9 A 9 7 4 3 1-0-0-0-0-0 -]-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-0 -]-]-0-0-0-0-1 1 1 2 2 2 2 1-1-0-0-0-0-0-] -]-]-0-0-0-0-1-1-1-1-1-1-1-1-1-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 889 RMSBG 6.1 Profile factor 0.49 -]-0-0-0*0*0*0*1*1*1*0*0*0-]-]-]-]-]-]-]-] -]-0-0-1-0*0*1*2*1*2*1*1-0-0-]-]-]-]-]-]-] -0-0-0-0-0-0-1-2-2-3-3-2-0-0-0-]-]-]-]-]-] -0-0-0-0-0-1-2-3-3-3-3-2-1-0-0-0-0-]-]-]-] -0-0-0-0-0-1-2 3 4 3 3 2 2 2-2-1-1-0-]-]-] -0-0-0-0-0-1 2 2 4 4 4 4 4 3 3-3-2-0-]-]-] -0-0-0-0-1 1 2 3 5 6 7 7 6 6 5 4-3-1-0-]-] -0-0-0-0 1 2 3 5 8 B D D B 9 7 5 3-1-0-]-] -0-0-0-1 1 2 5 8 E J M L H B 8 5 3-2-0-0-] -0-0-0-1 2 3 6 C J R V T M D 8 5 3-1-0-0-] -0-0-0-1 2 3 7 E N V Z V N D 7 4 2-1-0-0-] -0-0-0-0 1 3 7 E M T V R J A 5 3 1-0-0-]-] -0-]-0-0 1 2 5 A H M M I C 7 4 2 1-0-0-0-] -]-]-0-0 1 2 3 6 A D D A 7 4 3 2 1-0-0-]-] -]-]-0-0-0 1 2 3 5 6 6 5 4 3 2 2-1-1-0-0-] -]-]-0-0-0-0 1 1 2 3 2 3 3 2 3-3-2-2-0-]-] -]-]-]-]-0-0-0 1 1 1 1 1 2 3-3-3-3-2-0-0-] -]-]-]-]-]-0-0-]-0-0-1-1-2-2-3-3-3-1-0-]-] -]-]-]-]-]-]-]-]-0-0-0-1-1-2-3-2-2-1-0-]-] -]-]-]-]-]-]-]-]-0*0*0*0*1*1*2*1-1-0-0-]-] -]-]-]-]-]-]-]-]*]*0*0*0*0*0*1*0*0-]-0-]-] List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -19 16 24 0 7017.7 1717.3 786 1634 2680 656 1.1 4.3 0.7 -3.1 2454.5 Poor profile fit 2 -3 -2 86 -673.2 -507.4 995 889 72928 1008 1.1 0.0 19.8 -34.8 991.1 Background plane gradient too steep -2 -2 0 -27 339.4 -938.7 1035 987 91 78 1.1 0.0 15.3 26.2 521.1 Background plane gradient too steep 0 -5 -2 -11 -333.8 -1450.4 1083 922 1538 116 1.1 0.0 -1.4 -56.3 971.7 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.5 have been rejected as outliers in the determination of the detector error 1695 Spots measured on this image 282 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 174 707 242 186 188 102 53 24 17 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.8 0.9 1.0 1.1 1.4 1.7 1.3 198. 188. 195. 210. 225. 253. 328. 490. 881. 2185. 198. 189. 196. 211. 225. 254. 322. 498. 917. 2183. Maximum Intensity= 359021 Minimum Intensity= -679 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 26 29 42 50 41 42 42 282 45659 18688 9559 6476 3592 3762 1641 292 6762 689 372 255 250 266 250 202 166 261 60.4 39.1 31.8 22.2 12.6 13.9 7.0 1.7 17.9 Profile fitted partials: Number 67 101 151 187 187 232 247 241 1413 45216 12357 6700 5423 3838 2571 983 289 5612 678 275 239 254 266 247 204 176 252 42.2 27.2 20.3 16.1 11.9 8.7 4.3 1.6 12.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 26 29 42 50 41 42 42 282 45252 18226 9133 6367 3995 3954 1705 313 6756 661 336 257 253 256 243 204 166 254 59.7 40.1 29.6 20.9 13.1 14.0 6.9 1.8 17.6 Summation integration partials Number 67 101 151 187 187 232 247 241 1413 45147 12130 6479 5327 3935 2744 1086 318 5620 678 275 239 254 266 247 204 176 252 42.3 26.8 19.7 15.9 12.4 9.4 4.8 1.7 12.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 676 867 876 2800 2412 6059 6942 SIGMA(IMEAN) 206 207 204 252 234 343 446 NUMBER 203 80 77 75 121 110 95 %age recorded 60 70 80 90 100 FULL IMEAN 7590 9126 8714 10762 8780 6756 SIGMA(IMEAN) 330 571 370 528 393 309 NUMBER 101 94 81 105 271 282 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 691105 271 82 50 37 25 38 12 3 2 0 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 0.013 0.034 7 -0.014 0.013 0 0.000 0.000 0 0.000 0.000 47 -0.008 0.021 33 -0.013 -0.004 0 0.000 0.000 0 0.000 0.000 33 -0.004 0.014 30 -0.014 0.003 0 0.000 0.000 0 0.000 0.000 4 -0.002 -0.012 4 -0.009 0.037 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 3 1681 Reflections written to MTZ file with batch number 121 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 2 2 0 0 0 0 0 12 Nhkls 0 0 4 1 1 0 0 0 0 0 6 Rfactor 0.000 0.000 0.207 0.047 0.067 0.000 0.000 0.000 0.000 0.000 0.093 SDratio 0.00 0.00 0.76 0.99 1.90 0.00 0.00 0.00 0.00 0.00 1.07 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 6 2 0 2 Nhkl 0 0 0 1 3 1 0 1 Rfactor 0.000 0.000 0.000 0.047 0.093 0.310 0.000 0.283 SDratio 0.00 0.00 0.00 0.99 1.28 0.82 0.00 0.53 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 122 Phi 121.00 to 122.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 1 5 149.0 585.1 892 968 -130 46 1.2 0.0 -5.8 1.8 162.3 Background plane gradient too steep 2 -3 -2 -16 -674.1 -507.7 995 889 1312 112 1.1 0.0 19.3 -35.3 974.5 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.9 have been rejected as outliers in the determination of the detector error 1722 Spots measured on this image 323 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 4 172 693 228 247 165 120 57 23 13 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 0.9 1.1 1.6 1.4 248. 189. 196. 213. 223. 249. 316. 498. 804. 2868. 248. 189. 197. 214. 223. 247. 304. 484. 824. 2889. Maximum Intensity= 605453 Minimum Intensity= -606 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 23 36 27 53 63 51 57 323 41688 20913 10751 7885 5022 3693 1300 316 6830 639 416 250 238 270 241 206 169 257 52.1 38.9 35.1 30.4 17.7 14.1 6.2 1.8 18.3 Profile fitted partials: Number 61 121 153 191 196 214 227 236 1399 51603 8392 6432 4422 4819 2231 1099 308 5530 761 222 233 243 282 247 205 177 251 42.5 27.1 20.8 14.3 13.4 8.0 4.7 1.7 12.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 23 36 27 53 63 51 57 323 41196 20451 10341 7782 5336 3825 1413 378 6829 617 368 279 270 268 245 205 169 259 51.7 40.0 29.3 23.5 16.5 13.7 6.7 2.2 17.0 Summation integration partials Number 61 121 153 191 196 214 227 236 1399 51484 8200 6236 4422 5122 2401 1237 356 5585 761 222 233 243 282 247 205 177 251 42.6 26.5 20.3 14.4 14.1 8.7 5.4 1.9 12.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 504 830 1728 4548 2984 3169 9548 SIGMA(IMEAN) 202 204 216 288 226 241 606 NUMBER 188 88 81 61 108 107 89 %age recorded 60 70 80 90 100 FULL IMEAN 5605 7320 15663 7409 7807 6829 SIGMA(IMEAN) 342 299 955 303 401 330 NUMBER 105 100 97 125 250 323 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 671105 277 81 68 33 27 31 15 5 3 3 4 3 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.3 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 5 0.014 -0.058 11 -0.013 -0.038 0 0.000 0.000 0 0.000 0.000 36 0.002 -0.005 42 -0.002 0.007 0 0.000 0.000 0 0.000 0.000 34 0.010 0.007 48 0.012 0.001 0 0.000 0.000 0 0.000 0.000 6 0.010 0.012 8 -0.006 -0.006 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1711 Reflections written to MTZ file with batch number 122 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 14 4 0 2 0 0 0 0 20 Nhkls 0 0 7 2 0 1 0 0 0 0 10 Rfactor 0.000 0.000 0.060 0.042 0.000 0.009 0.000 0.000 0.000 0.000 0.030 SDratio 0.00 0.00 1.15 0.83 0.00 0.59 0.00 0.00 0.00 0.00 1.05 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 4 0 2 6 4 2 Nhkl 1 0 2 0 1 3 2 1 Rfactor 0.060 0.000 0.008 0.000 0.026 0.066 0.058 0.305 SDratio 2.85 0.00 0.43 0.00 0.15 0.76 0.37 0.67 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 123 Phi 122.00 to 123.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 1 47 149.0 585.0 892 968 -138 46 1.2 0.0 -6.0 2.1 163.9 Background plane gradient too steep 2 -1 -1 42 -524.7 77.7 940 903 128 60 1.3 0.0 -2.1 -23.5 309.4 Background plane gradient too steep -3 2 2 0 842.9 38.2 944 1036 16550 1342 1.1 5.3 -5.9 21.9 774.2 Poor profile fit Calculated detector error factor is 0.07 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.1 have been rejected as outliers in the determination of the detector error 1705 Spots measured on this image 307 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 168 722 230 198 159 111 71 26 20 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 0.9 1.2 1.3 1.7 0. 190. 195. 213. 227. 250. 324. 476. 808. 3328. 0. 190. 196. 214. 228. 247. 309. 458. 813. 3358. Maximum Intensity=1146250 Minimum Intensity= -459 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 19 28 32 38 42 49 43 56 307 36580 12181 14299 10192 5101 2831 1671 501 7602 640 257 282 250 264 234 200 173 256 60.3 39.4 44.3 36.2 17.8 11.1 7.6 2.8 22.2 Profile fitted partials: Number 63 117 140 190 193 215 245 235 1398 85078 8778 6846 5001 4680 2535 1001 324 7200 1197 228 238 252 281 250 206 176 274 46.0 25.3 21.7 14.7 12.6 8.4 4.3 1.8 12.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 19 28 32 38 42 49 43 56 307 36457 11828 13748 10029 5182 2959 1821 562 7548 545 262 320 296 268 233 200 173 261 59.2 35.7 35.8 28.1 16.8 11.1 8.2 3.1 19.9 Summation integration partials Number 63 117 140 190 193 215 245 235 1398 84924 8613 6615 4949 4929 2678 1074 374 7226 1197 228 238 252 281 250 206 176 274 45.8 24.9 21.0 14.7 13.2 8.9 4.6 2.0 12.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 800 714 1194 2339 3511 4847 3121 SIGMA(IMEAN) 215 209 211 217 242 282 236 NUMBER 182 85 82 53 108 119 96 %age recorded 60 70 80 90 100 FULL IMEAN 8160 7110 14384 20601 12246 7548 SIGMA(IMEAN) 516 320 629 1551 673 313 NUMBER 109 103 93 114 254 307 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 681030 310 91 69 34 31 35 19 9 4 3 1 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 3.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 0.012 -0.034 7 -0.011 -0.059 0 0.000 0.000 0 0.000 0.000 41 0.006 -0.009 48 -0.008 0.001 0 0.000 0.000 0 0.000 0.000 42 -0.005 0.010 35 -0.012 0.015 0 0.000 0.000 0 0.000 0.000 7 -0.021 0.015 8 0.005 0.011 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1691 Reflections written to MTZ file with batch number 123 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 4 0 0 0 0 0 0 6 Nhkls 0 0 1 2 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.660 0.044 0.000 0.000 0.000 0.000 0.000 0.000 0.048 SDratio 0.00 0.00 0.20 1.79 0.00 0.00 0.00 0.00 0.00 0.00 1.47 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 4 0 0 0 0 0 2 Nhkl 0 2 0 0 0 0 0 1 Rfactor 0.000 0.044 0.000 0.000 0.000 0.000 0.000 0.660 SDratio 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.20 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 124 Phi 123.00 to 124.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 1 47 149.2 585.4 892 968 -70 45 1.2 0.0 -5.5 1.9 164.6 Background plane gradient too steep 2 -1 -1 -58 -525.1 77.8 940 903 179 60 1.3 0.0 -0.8 -23.2 304.0 Background plane gradient too steep -3 0 1 89 693.9 -547.6 999 1021 22673 384 1.1 0.0 13.2 16.7 509.1 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.5 have been rejected as outliers in the determination of the detector error 1714 Spots measured on this image 283 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 167 688 246 231 168 121 59 21 12 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 0.9 1.1 1.2 1.9 275. 192. 196. 212. 222. 251. 321. 517. 800. 2124. 275. 193. 197. 214. 223. 249. 313. 496. 780. 2169. Maximum Intensity= 355386 Minimum Intensity= -790 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 29 38 30 44 44 45 43 283 80342 10611 11802 9362 4995 2500 1231 393 7924 1212 248 258 256 263 234 204 173 266 56.3 35.7 37.6 32.5 16.3 10.0 5.8 2.2 19.5 Profile fitted partials: Number 68 107 148 190 207 229 242 240 1431 30337 6905 5838 6425 4894 2441 1094 286 4746 487 208 227 264 281 249 209 177 243 37.3 22.7 19.5 19.1 13.5 8.7 4.7 1.6 12.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 29 38 30 44 44 45 43 283 79983 10233 11296 9097 5009 2636 1341 461 7828 1116 247 291 294 270 228 198 172 270 62.0 32.7 30.8 25.7 14.8 10.5 6.7 2.6 17.8 Summation integration partials Number 68 107 148 190 207 229 242 240 1431 30394 6757 5689 6308 4987 2663 1199 355 4785 487 208 227 264 281 249 209 177 243 37.8 22.3 19.1 18.9 13.8 9.5 5.2 1.9 12.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 709 983 1254 5383 3565 4864 6587 SIGMA(IMEAN) 209 200 208 337 266 287 307 NUMBER 200 89 85 64 123 111 87 %age recorded 60 70 80 90 100 FULL IMEAN 3922 7671 4960 5383 9697 7828 SIGMA(IMEAN) 248 353 254 260 431 415 NUMBER 130 99 92 119 232 283 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 781047 294 71 70 36 31 50 26 6 3 2 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.6 for PARTIALS 5.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 4 -0.008 -0.040 11 -0.006 -0.071 0 0.000 0.000 0 0.000 0.000 34 0.026 -0.026 36 -0.004 0.001 0 0.000 0.000 0 0.000 0.000 36 -0.016 0.009 30 -0.011 0.022 0 0.000 0.000 0 0.000 0.000 8 0.002 -0.021 5 0.018 0.008 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 2 1703 Reflections written to MTZ file with batch number 124 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 0 0 0 0 0 0 0 0 0 Nhkls 0 0 0 0 0 0 0 0 0 0 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 0 Nhkl 0 0 0 0 0 0 0 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 125 Phi 124.00 to 125.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 2 1 -4 149.0 585.0 892 968 -133 47 1.2 0.0 -7.1 2.0 169.4 Background plane gradient too steep -2 1 1 34 524.7 -77.8 954 1005 425 72 1.3 0.0 -2.3 34.9 375.6 Background plane gradient too steep -3 0 1 -13 693.4 -547.3 998 1021 -3 75 1.0 0.0 12.6 16.4 503.1 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.5 have been rejected as outliers in the determination of the detector error 1718 Spots measured on this image 294 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 162 705 250 206 169 114 71 23 16 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 1.0 1.2 1.3 1.6 248. 194. 195. 213. 225. 251. 322. 470. 805. 2423. 248. 195. 196. 214. 226. 248. 313. 465. 796. 2454. Maximum Intensity= 362571 Minimum Intensity= -741 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 19 28 27 43 37 44 54 42 294 33821 21957 9864 7341 5596 2785 1480 313 7694 537 390 241 240 276 246 204 171 262 65.1 45.6 34.0 28.4 19.1 10.7 6.7 1.8 21.3 Profile fitted partials: Number 66 111 150 181 209 231 223 253 1424 48389 7824 7043 5736 3542 3529 989 300 5624 711 216 239 260 264 264 207 177 253 46.7 23.7 22.6 16.1 11.0 9.4 4.4 1.6 12.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 19 28 27 43 37 44 54 42 294 33306 21493 9420 7157 5691 3450 1595 310 7681 509 383 269 257 276 240 203 170 264 55.4 44.1 28.1 24.4 17.5 12.2 7.2 1.8 19.5 Summation integration partials Number 66 111 150 181 209 231 223 253 1424 48190 7675 6807 5708 3646 3687 1110 346 5643 711 216 239 260 264 264 207 177 253 46.5 23.2 21.9 16.2 11.4 10.0 5.0 1.9 12.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 636 1013 1014 1563 1843 4627 5335 SIGMA(IMEAN) 205 210 211 208 215 278 289 NUMBER 184 81 62 64 119 116 95 %age recorded 60 70 80 90 100 FULL IMEAN 7605 6793 18298 7898 8316 7681 SIGMA(IMEAN) 338 346 828 388 427 333 NUMBER 112 102 85 117 287 294 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 921070 251 85 53 46 35 34 32 12 3 2 1 1 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.5 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 11 -0.008 -0.038 9 -0.020 -0.013 0 0.000 0.000 0 0.000 0.000 36 0.003 -0.006 31 0.004 -0.004 0 0.000 0.000 0 0.000 0.000 40 0.008 -0.003 40 0.019 0.016 0 0.000 0.000 0 0.000 0.000 6 -0.010 -0.016 7 -0.013 0.038 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1706 Reflections written to MTZ file with batch number 125 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 2 0 0 0 0 0 4 Nhkls 0 0 1 0 1 0 0 0 0 0 2 Rfactor 0.000 0.000 0.025 0.000 0.038 0.000 0.000 0.000 0.000 0.000 0.035 SDratio 0.00 0.00 0.80 0.00 1.19 0.00 0.00 0.00 0.00 0.00 1.01 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 2 0 0 0 0 Nhkl 0 1 0 1 0 0 0 0 Rfactor 0.000 0.025 0.000 0.038 0.000 0.000 0.000 0.000 SDratio 0.00 0.80 0.00 1.19 0.00 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 126 Phi 125.00 to 126.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 1 0 10 -587.6 858.1 867 897 101747 1385 1.2 0.0 -29.6 -22.2 859.4 Background plane gradient too steep -2 1 1 -66 524.8 -77.8 954 1005 330 71 1.5 0.0 -0.2 34.5 368.1 Background plane gradient too steep 0 -6 -2 37 -386.0 -1731.5 1109 917 63967 897 1.2 0.0 4.3 -40.3 1261.4 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1680 Spots measured on this image 275 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 179 686 230 206 166 105 73 20 14 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.8 1.0 1.1 1.5 0.9 292. 199. 196. 216. 220. 254. 324. 484. 798. 3125. 292. 200. 196. 217. 221. 251. 319. 463. 812. 3088. Maximum Intensity=1071741 Minimum Intensity= -407 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 6 26 30 33 32 40 52 56 275 36809 17548 15400 4907 4620 3066 1347 466 6064 457 332 285 232 252 232 202 174 237 71.0 48.1 46.3 20.3 17.7 12.7 6.5 2.6 19.2 Profile fitted partials: Number 68 116 144 182 215 231 216 233 1405 58373 7157 7168 4934 4502 2834 1145 316 6173 851 209 244 252 277 255 211 179 262 41.6 23.3 20.6 15.2 12.8 9.3 4.9 1.7 12.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 6 26 30 33 32 40 52 56 275 36425 17069 14894 4798 4715 3189 1453 548 6008 549 323 334 236 256 230 196 174 243 56.1 45.9 36.2 18.1 17.0 12.7 7.2 3.0 17.5 Summation integration partials Number 68 116 144 182 215 231 216 233 1405 58237 6986 6945 4860 4626 3030 1249 382 6198 851 209 244 252 277 255 211 179 262 41.7 22.9 20.0 15.1 13.1 10.0 5.4 2.1 12.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 1111 699 975 1852 2926 5098 6622 SIGMA(IMEAN) 228 202 209 217 250 312 304 NUMBER 199 93 75 68 103 103 82 %age recorded 60 70 80 90 100 FULL IMEAN 5349 12210 9473 19105 7279 6008 SIGMA(IMEAN) 271 644 412 1480 315 273 NUMBER 115 107 102 115 243 275 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 681055 243 72 41 41 52 55 31 13 6 2 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.3 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 14 0.010 -0.044 12 -0.016 -0.040 0 0.000 0.000 0 0.000 0.000 32 -0.008 -0.022 38 0.001 -0.007 0 0.000 0.000 0 0.000 0.000 29 -0.017 0.013 30 -0.009 0.000 0 0.000 0.000 0 0.000 0.000 4 -0.005 0.024 8 -0.020 0.025 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1670 Reflections written to MTZ file with batch number 126 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.076 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.076 SDratio 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 2 Nhkl 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.076 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 127 Phi 126.00 to 127.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 4 2 19 295.4 1172.4 837 982 373 103 1.1 0.0 -32.0 14.9 908.9 Background plane gradient too steep 3 1 0 -92 -587.4 857.5 867 897 349755 4661 1.1 0.0 -29.7 -21.0 894.7 Background plane gradient too steep 1 -2 -1 8 -358.1 -391.0 984 919 254 61 1.3 0.0 8.9 -9.4 304.7 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.5 have been rejected as outliers in the determination of the detector error 1749 Spots measured on this image 293 are fully recorded, 12 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 183 714 244 213 179 123 53 17 22 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 1.0 1.2 1.5 1.3 267. 190. 196. 212. 221. 252. 328. 463. 799. 2778. 267. 190. 196. 212. 223. 250. 317. 456. 820. 2767. Maximum Intensity= 641485 Minimum Intensity= -690 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 25 39 34 36 52 48 45 293 75934 18860 11792 7958 6035 2934 1555 271 9289 1033 347 271 272 287 238 204 162 282 56.9 44.6 37.1 22.9 20.8 11.8 7.2 1.6 20.2 Profile fitted partials: Number 72 119 166 182 214 224 226 253 1456 55422 7352 5962 5060 3329 2990 1212 226 5831 814 217 230 253 262 255 207 178 257 39.7 22.2 18.8 15.2 11.0 9.8 5.1 1.2 12.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 25 39 34 36 52 48 45 293 75599 18265 11304 7760 6554 3066 1698 288 9248 1070 352 288 273 281 236 202 161 285 52.5 40.5 31.7 20.9 20.6 12.1 7.9 1.7 18.9 Summation integration partials Number 72 119 166 182 214 224 226 253 1456 55316 7225 5772 4995 3481 3170 1333 251 5858 814 217 230 253 262 255 207 178 257 39.8 22.0 18.3 15.1 11.5 10.5 5.7 1.4 12.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 614 627 812 1722 4385 6146 3856 SIGMA(IMEAN) 201 199 206 218 303 414 241 NUMBER 195 90 64 89 116 118 82 %age recorded 60 70 80 90 100 FULL IMEAN 8810 5140 5605 14999 10074 9248 SIGMA(IMEAN) 417 283 282 931 538 498 NUMBER 111 103 102 128 258 293 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 771130 215 81 37 50 41 52 40 14 7 2 1 0 1 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.6 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 14 0.022 -0.008 5 -0.052 -0.045 0 0.000 0.000 0 0.000 0.000 39 0.007 0.010 38 -0.011 0.033 0 0.000 0.000 0 0.000 0.000 35 -0.002 0.006 48 0.011 0.005 0 0.000 0.000 0 0.000 0.000 5 -0.013 -0.015 8 -0.018 0.005 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1735 Reflections written to MTZ file with batch number 127 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.105 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.105 SDratio 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 2 0 0 Nhkl 0 0 0 0 0 1 0 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.105 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 128 Phi 127.00 to 128.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 4 2 46 295.5 1173.0 837 983 97218 1321 1.2 0.0 -30.8 14.5 939.8 Background plane gradient too steep -3 3 2 70 883.2 314.0 918 1040 142638 1925 1.2 0.0 -7.1 31.4 995.4 Background plane gradient too steep 1 -2 -1 -93 -358.2 -391.3 984 919 103 60 1.3 0.0 9.9 -8.4 311.7 Background plane gradient too steep 0 -6 -2 -25 -385.6 -1731.4 1110 917 29407 446 1.2 0.0 -3.9 -40.6 1271.3 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1727 Spots measured on this image 243 are fully recorded, 12 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 4 166 734 232 179 190 125 54 21 22 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.0 1.2 1.1 239. 193. 198. 212. 221. 254. 325. 471. 877. 2033. 239. 193. 199. 213. 221. 251. 320. 450. 862. 2001. Maximum Intensity= 281664 Minimum Intensity= -493 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 26 21 27 29 39 43 48 243 62276 14177 7587 8246 6613 3199 1567 296 7290 758 271 215 258 291 234 201 173 250 75.1 44.5 32.0 28.2 21.2 12.0 7.2 1.7 19.8 Profile fitted partials: Number 72 126 169 189 211 239 241 237 1484 48431 8839 6509 5050 4975 2437 1174 323 5827 717 230 234 252 283 252 210 178 257 45.0 25.9 21.1 15.2 13.6 8.0 4.8 1.7 13.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 26 21 27 29 39 43 48 243 62020 13747 7230 8033 6972 3331 1703 371 7282 881 285 236 276 292 235 197 173 259 60.2 39.0 26.9 24.0 20.4 11.8 7.9 2.1 17.8 Summation integration partials Number 72 126 169 189 211 239 241 237 1484 48346 8643 6293 4979 5122 2665 1304 376 5859 717 230 234 252 283 252 210 178 257 45.1 25.3 20.5 15.1 14.0 8.6 5.4 2.0 13.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 842 746 2249 2477 3577 4109 11090 SIGMA(IMEAN) 209 209 236 228 260 255 576 NUMBER 185 94 96 71 112 97 93 %age recorded 60 70 80 90 100 FULL IMEAN 5089 7965 7426 7867 10730 7282 SIGMA(IMEAN) 253 453 355 357 459 345 NUMBER 107 101 104 148 276 243 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 841095 241 61 27 55 43 55 43 17 2 0 3 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 12 -0.007 -0.029 6 -0.018 -0.041 0 0.000 0.000 0 0.000 0.000 31 0.003 -0.002 27 0.000 0.004 0 0.000 0.000 0 0.000 0.000 39 0.000 0.012 17 0.022 -0.010 0 0.000 0.000 0 0.000 0.000 4 0.041 0.013 5 -0.021 0.054 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 2 1712 Reflections written to MTZ file with batch number 128 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.200 SDratio 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 2 0 Nhkl 0 0 0 0 0 0 1 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.200 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 129 Phi 128.00 to 129.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -4 20 16 13 2851.0 5741.9 409 1230 -8767 401 1.6 0.0 207.0 -27.2 4163.8 I too -ve and gradient too steep 0 4 2 -36 295.9 1173.4 837 983 39672 575 1.1 0.0 -31.1 13.0 922.5 Background plane gradient too steep -3 3 2 -32 883.6 314.0 918 1040 33319 495 1.1 0.0 -4.6 33.1 971.3 Background plane gradient too steep -2 -1 0 25 376.3 -663.3 1009 990 39 58 1.1 0.0 5.7 9.6 304.8 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1726 Spots measured on this image 300 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 181 700 254 206 167 117 63 21 14 BGRATIO 1.3 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 0.9 1.2 1.5 0.0 313. 193. 196. 215. 223. 251. 331. 487. 865. 3384. 313. 193. 196. 216. 224. 249. 318. 477. 877. 3384. Maximum Intensity= 621279 Minimum Intensity= -8767 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 22 35 38 45 53 42 52 300 81397 13953 10654 8159 7099 3180 1622 367 8744 1169 288 256 245 272 252 207 172 277 43.2 43.3 36.2 30.2 23.0 10.1 7.5 1.9 19.7 Profile fitted partials: Number 61 132 162 177 180 232 230 252 1426 55901 8727 6384 5839 3647 2341 1422 281 5769 817 229 235 260 276 249 212 178 256 42.9 24.9 19.4 17.5 10.1 7.9 5.8 1.5 12.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 22 35 38 45 53 42 52 300 81231 13504 10202 7948 7377 3325 1736 419 8717 1155 275 272 271 286 247 203 171 281 42.8 42.9 31.6 24.9 21.1 10.8 8.2 2.2 18.4 Summation integration partials Number 61 132 162 177 180 232 230 252 1426 55816 8553 6236 5774 3813 2511 1552 324 5802 817 229 235 260 276 249 212 178 256 43.1 24.5 19.1 17.5 10.7 8.6 6.4 1.7 12.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 397 620 1732 1892 4510 3241 5707 SIGMA(IMEAN) 207 200 225 222 270 248 284 NUMBER 184 87 96 67 125 116 91 %age recorded 60 70 80 90 100 FULL IMEAN 12051 6364 9536 9151 10105 8717 SIGMA(IMEAN) 744 313 687 424 609 463 NUMBER 104 80 103 125 248 300 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 751124 214 60 33 56 30 68 42 19 0 1 1 1 1 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 10 0.012 -0.012 6 -0.009 -0.041 0 0.000 0.000 0 0.000 0.000 40 -0.009 -0.011 35 -0.012 0.001 0 0.000 0.000 0 0.000 0.000 37 -0.004 -0.013 41 -0.033 0.013 0 0.000 0.000 0 0.000 0.000 9 0.018 0.021 7 -0.033 0.021 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 4 1711 Reflections written to MTZ file with batch number 129 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.104 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.104 SDratio 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.57 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 2 0 Nhkl 0 0 0 0 0 0 1 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.104 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 130 Phi 129.00 to 130.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 4 2 23 505.9 978.5 855 1003 3747 128 1.1 0.0 -19.8 29.4 902.8 Background plane gradient too steep -1 2 1 8 358.5 391.3 910 989 -730 73 1.5 0.0 -15.0 26.3 299.1 I too -ve and gradient too steep -3 -6 -1 24 303.0 -2293.4 1162 983 81032 1111 1.1 0.0 -4.2 64.1 722.7 Background plane gradient too steep -4 -8 -1 6 410.2 -3074.3 1235 994 958 116 1.1 0.0 -2.1 49.9 1076.3 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 1683 Spots measured on this image 281 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 148 685 223 200 191 132 64 23 14 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.8 0.9 0.9 1.0 1.2 1.3 0.0 209. 191. 198. 212. 224. 253. 329. 523. 813. 1988. 209. 192. 199. 212. 225. 252. 320. 518. 796. 1988. Maximum Intensity= 504186 Minimum Intensity= -730 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 25 30 44 42 47 47 34 281 45895 16897 12358 8285 5271 3723 1455 208 7759 659 320 267 263 275 247 211 169 264 58.9 42.0 38.9 28.3 18.5 14.2 6.6 1.2 21.2 Profile fitted partials: Number 57 123 152 184 190 207 228 261 1402 42856 7844 7773 5850 4832 3194 1119 306 5406 641 219 248 262 286 256 210 181 251 44.4 24.2 23.2 16.9 12.9 10.7 4.9 1.7 13.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 25 30 44 42 47 47 34 281 45555 16482 11910 8047 5415 3878 1623 246 7703 674 314 299 272 277 249 208 166 269 51.2 40.1 32.2 24.9 17.6 14.4 7.5 1.4 19.5 Summation integration partials Number 57 123 152 184 190 207 228 261 1402 42707 7721 7532 5778 5145 3472 1244 361 5468 641 219 248 262 286 256 210 181 251 44.4 23.9 22.6 16.9 13.6 11.5 5.5 1.9 13.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 592 861 2542 2698 5090 5574 2935 SIGMA(IMEAN) 210 200 242 233 315 332 237 NUMBER 165 82 87 68 125 98 88 %age recorded 60 70 80 90 100 FULL IMEAN 5836 7918 11115 8985 7886 7703 SIGMA(IMEAN) 280 320 730 355 332 340 NUMBER 119 99 104 113 254 281 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 791058 250 44 16 50 35 79 48 17 3 0 3 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 5.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 10 -0.009 -0.045 9 -0.020 -0.022 0 0.000 0.000 0 0.000 0.000 40 0.006 -0.007 42 0.004 -0.002 0 0.000 0.000 0 0.000 0.000 31 0.007 -0.008 39 0.001 0.017 0 0.000 0.000 0 0.000 0.000 6 0.017 0.023 12 0.006 0.032 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 2 1673 Reflections written to MTZ file with batch number 130 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 0 0 0 0 0 0 0 0 0 Nhkls 0 0 0 0 0 0 0 0 0 0 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 0 Nhkl 0 0 0 0 0 0 0 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 131 Phi 130.00 to 131.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 4 2 -80 505.7 978.1 855 1003 307251 4099 1.3 0.0 -22.2 31.0 944.0 Background plane gradient too steep -1 2 1 -95 358.4 391.2 910 988 -400 59 1.5 0.0 -8.9 15.5 226.4 I too -ve and gradient too steep -3 -6 -1 -24 302.8 -2292.7 1162 983 4719 132 1.1 0.0 -3.1 63.5 717.2 Background plane gradient too steep -4 -8 -1 25 410.0 -3073.3 1235 993 6440 162 1.2 0.0 -1.3 48.9 1062.1 Background plane gradient too steep Calculated detector error factor is 0.06 but input value of 0.07 will be used 1665 Spots measured on this image 276 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 181 676 221 215 176 111 51 19 15 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 0.9 1.0 1.1 0.0 0. 190. 196. 213. 225. 252. 318. 498. 801. 2729. 0. 190. 197. 214. 225. 250. 304. 467. 768. 2729. Maximum Intensity= 530304 Minimum Intensity= -434 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 7 29 34 37 36 48 29 56 276 17376 18632 15431 8508 5748 2764 2163 346 6968 322 330 287 246 261 239 200 174 243 35.2 38.6 44.8 31.3 20.3 11.1 10.2 1.9 20.7 Profile fitted partials: Number 66 115 139 171 192 206 246 254 1389 50797 9966 4557 5391 3588 3087 1281 290 5592 754 242 213 256 270 255 212 178 254 40.7 27.2 16.6 15.8 11.0 10.4 5.3 1.5 12.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 7 29 34 37 36 48 29 56 276 17071 18303 14893 8291 5811 2898 2342 400 6891 310 345 339 278 271 235 196 173 255 34.2 34.2 35.6 25.1 18.8 11.4 11.2 2.2 18.3 Summation integration partials Number 66 115 139 171 192 206 246 254 1389 50747 9815 4505 5341 3751 3269 1403 315 5642 754 242 213 256 270 255 212 178 254 40.9 26.9 16.6 15.8 11.6 11.1 5.8 1.6 12.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 681 677 2753 2276 2673 5988 4085 SIGMA(IMEAN) 210 203 248 211 234 349 238 NUMBER 197 91 91 63 110 101 102 %age recorded 60 70 80 90 100 FULL IMEAN 5253 6316 19099 7468 9055 6891 SIGMA(IMEAN) 289 309 957 359 512 336 NUMBER 95 78 95 119 247 276 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 841098 231 31 26 28 11 75 41 31 6 1 0 1 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 0.003 -0.007 10 0.010 -0.022 0 0.000 0.000 0 0.000 0.000 43 -0.001 0.003 33 0.003 0.010 0 0.000 0.000 0 0.000 0.000 34 0.001 -0.001 28 -0.006 0.020 0 0.000 0.000 0 0.000 0.000 8 -0.028 0.016 10 -0.002 0.022 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 0 1652 Reflections written to MTZ file with batch number 131 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 0 0 0 0 0 0 0 0 2 Nhkls 0 1 0 0 0 0 0 0 0 0 1 Rfactor 0.000 7.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.667 SDratio 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 2 Nhkl 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7.667 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 132 Phi 131.00 to 132.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 -2 -1 0 -783.8 -3.8 947 878 26041 3107 1.1 10.0 3.7 -22.9 662.5 Poor profile fit, gradient too steep -4 -8 -1 24 410.7 -3074.2 1235 994 25569 386 1.3 0.0 -2.5 49.6 1039.0 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 14.3 have been rejected as outliers in the determination of the detector error 1691 Spots measured on this image 293 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 150 630 247 235 199 137 60 20 13 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.8 0.9 0.9 0.9 1.7 1.2 1.2 0. 190. 194. 209. 223. 247. 328. 479. 869. 2930. 0. 190. 194. 210. 224. 246. 317. 505. 854. 2884. Maximum Intensity= 534593 Minimum Intensity= -514 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 30 33 34 37 40 49 57 293 44239 11800 9037 7412 8767 4889 1898 394 7218 821 239 233 247 275 275 211 170 256 54.9 39.0 33.8 27.5 29.7 13.2 8.5 2.2 20.8 Profile fitted partials: Number 71 112 165 200 192 203 214 241 1398 46813 7940 7309 5323 4198 3312 1409 291 5961 704 214 242 253 271 258 209 178 255 38.9 27.6 22.1 16.1 12.6 11.2 6.0 1.6 13.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 30 33 34 37 40 49 57 293 43972 11445 8637 7258 8758 5138 2106 453 7186 647 258 253 268 309 266 208 171 258 55.3 34.6 28.9 23.4 24.5 13.8 9.5 2.6 19.0 Summation integration partials Number 71 112 165 200 192 203 214 241 1398 46740 7769 7066 5247 4383 3570 1545 329 5994 704 214 242 253 271 258 209 178 255 38.9 27.1 21.5 16.0 13.2 12.2 6.6 1.8 13.9 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 635 823 1872 2820 3702 3495 3235 SIGMA(IMEAN) 202 198 215 254 277 234 240 NUMBER 158 91 63 52 110 93 84 %age recorded 60 70 80 90 100 FULL IMEAN 8856 7157 6991 11547 9977 7186 SIGMA(IMEAN) 656 343 312 710 485 312 NUMBER 122 104 99 133 289 293 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 801154 243 37 15 19 5 62 40 26 5 4 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.9 for PARTIALS 4.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 0.021 -0.036 7 0.027 -0.040 0 0.000 0.000 0 0.000 0.000 40 0.006 0.006 45 0.008 0.007 0 0.000 0.000 0 0.000 0.000 29 -0.019 -0.017 45 -0.009 0.000 0 0.000 0.000 0 0.000 0.000 8 -0.024 0.013 5 -0.036 0.020 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 2 1680 Reflections written to MTZ file with batch number 132 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 4 0 0 0 0 0 0 6 Nhkls 0 0 1 2 0 0 0 0 0 0 3 Rfactor 0.000 0.000 0.138 0.024 0.000 0.000 0.000 0.000 0.000 0.000 0.034 SDratio 0.00 0.00 0.80 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.57 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 2 0 0 2 0 Nhkl 0 0 1 1 0 0 1 0 Rfactor 0.000 0.000 0.138 0.010 0.000 0.000 0.041 0.000 SDratio 0.00 0.00 0.80 0.19 0.00 0.00 0.54 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1828 Reflections generated: 272 Fully recorded 1556 Partials 55 Overlapped reflections 56 Too wide in phi Number of partials extending over 2 to 4 images 1197 174 48 THERE ARE 1970 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1853 Reflections generated: 267 Fully recorded 1586 Partials 136 Overlapped reflections 59 Too wide in phi Number of partials extending over 2 to 4 images 1150 162 45 THERE ARE 1981 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_133.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_133.osc Filename: ../images/original/mpr17_133.osc ************************************************ Processing Image 133 Phi 132.00 to 133.00 ************************************************ 1853 Reflections generated: 267 Fully recorded 1586 Partials 136 Overlapped reflections 59 Too wide in phi Number of partials extending over 2 to 4 images 1150 162 45 THERE ARE 1981 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 267 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.92 0.9846 147.68 1.0334 10 -9 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.08 CCOM: -0.0055 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9846 147.68 1.0335 7 -4 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0039 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.90 0.9845 147.68 1.0335 6 -3 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.09 CCOM: -0.0029 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 253 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = -0.007 -0.022mm Background residual= 1.6 (peak scaled to 255) -0-1-0-1-0-0-0*0-1-0-0-1-1-0-0-0-1-0-1 -0-1-0-1-0-0-1-1-1-1-0-0-1-1-0-0-1-0-1 -0-1-0-0-1-1-1-1-0-1-1-1-0-0-0-1-1-0-0 -1-1-1-1-1-0-1*1-1-1-1-1-1-1-1-0-1-1-0 -1-1-1-1-0*1-1*1*1*2-1*1*1-1-1-0-1-1-1 -0-1-1-1-1*1-1 2 3 4 3 2*1-1-1-0-1-1-1 -1-1-1*1-1*2 3 5 6 8 5 5 2*1-1-1-1-1-1 -1*1-1-1-1 2 5 A D I D A 4 2-1-1-1-1-0 -1*1*1*2*2 3 7 G N T M E 5 3*1-1-1-1-0 -1-1-1-1-1 3 8 K U Z T H 8 3*2-1-1-1-1 -1-1-1-1*2 3 8 I U V S G 7 3*1*1-1-0-1 -1-1-1-1*2 2 6 C M M J B 5 2-1-1-1-1-0 -1-1-1-1*1*2 4 6 C B A 5 2*1-1-0-0-1-1 -1-1-1-1-1*1*2 3 5 4 4 3*1-1-1-1-0-1-0 -1-0-1-1-1*1*1*2*2*2*2*1-1-1-1-1-0-0-0 -1-0-1-0-1-1-1-1*1*1-1-1-1-1-1-1-0-1-0 -1-1-1-1-1-0-1-1-0-1-1-1-1-1-1-0-0-0-0 -1-0-1-1-0-0-1-1-0-1-1-0-0-0-1-0-0-0-0 -1-1-1-1-1-1-1-1-0-0-0-0-0-1-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.049mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9847 147.70 1.0334 7 -7 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0041 MAX. No. of Active Reflections= 34 1658 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.528391 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.08 0.02 -0.01 Reciprocal cell dimensions: 0.019199 0.019199 0.012028 90.00 90.00 60.00 Total number of reflections = 984 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 60 Sum of (RO-RC)/D*)**2 = 0.00028030 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.004 -0.001 0.009 0.019186 0.012012 Shifts 0.002 -0.002 0.000002 0.000003 New -0.004 0.001 0.007 0.019188 0.012015 S.D. 0.008 0.010 0.000012 0.000017 Mosaic spread Old 0.502 Shifts -0.002 New 0.501 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.085 0.022 -0.002 Mosaic spread New 0.501 S.D. 0.005 Reciprocal cell parameters 0.019188 0.019188 0.012015 90.000 90.000 60.000 Real cell parameters 92.781 92.781 128.324 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009845 -0.000536 0.009813 -0.513055 0.263947 0.816763 0.010257 -0.005610 0.006544 0.534554 -0.646246 0.544631 0.012887 0.018342 0.002288 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_134.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_134.osc Filename: ../images/original/mpr17_134.osc ************************************************ Processing Image 134 Phi 133.00 to 134.00 ************************************************ 1844 Reflections generated: 274 Fully recorded 1570 Partials 160 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1105 166 49 THERE ARE 1987 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 284 Fulls and partials to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9853 147.79 1.0333 11 -9 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: 0.0019 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9852 147.78 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0013 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0007 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.93 0.9853 147.79 1.0334 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0006 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.013 0.027mm Background residual= 1.0 (peak scaled to 255) -0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-1-0-1-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-1-1-1-1-1*1*1*1*1-0-0-0-0-0-0-0 -0-0-1-0*1-0*1*1*2*2*1*1*1-0-1-0-0-0-0 -0-0-0-0-1*1*2 3 4 5 4 3*1*1-0-0-1-0-0 -0-0-1*1*1*2 3 6 9 D A 8 3*2*1-0-0-0-0 -1-0-1-0*1 2 5 B H P K F 5 2*1-0-0-0-0 -1-0-0-1*1 2 6 F Q Y V K 9 3*1-0-0-0-0 -0-0-0-1*1 2 7 G S Z W K 9 3*1-1-0-1-0 -0-0-0-1*1 2 5 D N R P F 8 2*1-0-0-0-0 -0-0-1-0-1 2 4 8 D F F 9 4 2*1-0-0-0-0 -0-0-0-1-1*1 2 4 7 7 7 4 2*1-1-0-0-0-0 -0-0-1-0*1-1*1 2 3 3 3 2*1-1-0-0-0-0-0 -0-0-0-1-1-1*1*1*1*2*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1*1-1-0-1-1-0-0-0-0-0 -0-0-0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9852 147.78 1.0334 14 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.06 CCOM: -0.0054 MAX. No. of Active Reflections= 31 1632 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.528654 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.08 0.02 0.00 Reciprocal cell dimensions: 0.019188 0.019188 0.012015 90.00 90.00 60.00 Total number of reflections = 979 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 53 Sum of (RO-RC)/D*)**2 = 0.00026928 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.005 -0.008 0.008 0.019173 0.011992 Shifts 0.000 0.000 0.000001 0.000001 New -0.005 -0.008 0.008 0.019174 0.011993 S.D. 0.008 0.010 0.000012 0.000018 Mosaic spread Old 0.495 Shifts -0.002 New 0.494 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.083 0.032 0.006 Mosaic spread New 0.494 S.D. 0.005 Reciprocal cell parameters 0.019174 0.019174 0.011993 90.000 90.000 60.000 Real cell parameters 92.850 92.850 128.556 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009837 -0.000536 0.009796 -0.513055 0.263947 0.816763 0.010250 -0.005606 0.006532 0.534555 -0.646246 0.544631 0.012877 0.018328 0.002284 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_135.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_135.osc Filename: ../images/original/mpr17_135.osc ************************************************ Processing Image 135 Phi 134.00 to 135.00 ************************************************ 1863 Reflections generated: 282 Fully recorded 1581 Partials 164 Overlapped reflections 55 Too wide in phi Number of partials extending over 2 to 4 images 1125 158 46 THERE ARE 1994 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 295 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.90 0.9861 147.91 1.0333 17 -15 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0021 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.89 0.9862 147.93 1.0334 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0015 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 17 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.037mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.88 0.9862 147.93 1.0334 18 -11 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: 0.0012 21 Fulls to be measured 21 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.010 -0.003mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*0-0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0*1*1*1 2 3 3 2 2*1*1-0-0-0-0-0 -0-0-0*1*1*1 2 5 7 A 7 5 2*1-0-0-0-0-0 -0-0-0-0*1 2 4 9 F K F B 4 2*1-0-0-0-0 -1-0-0-0*1 2 5 E N V P G 7 2*1*0-0-0-0 -0-0-0*1*1 2 6 G S Z U J 8 3*1*1-0-0-0 -0-0-0*1*1 2 5 D P T R G 8 2*1*0-0-0-0 -0-0-0-0*1 2 4 8 H I I A 5 2*1-0-0-0-0 -0-0-0-0*1*1 2 4 8 9 9 5 2*1*0-0-0-0-0 -0-0-0-0*1*1*1 2 3 3 4 2*1*0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*1*1*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.89 0.9861 147.91 1.0336 16 -13 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: 0.0060 MAX. No. of Active Reflections= 32 1644 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.527609 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.08 0.03 0.01 Reciprocal cell dimensions: 0.019174 0.019174 0.011993 90.00 90.00 60.00 Total number of reflections = 956 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 50 Sum of (RO-RC)/D*)**2 = 0.00023870 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.006 -0.017 0.028 0.019148 0.011954 Shifts 0.001 -0.001 0.000001 0.000002 New 0.006 -0.015 0.027 0.019149 0.011956 S.D. 0.008 0.009 0.000013 0.000019 Mosaic spread Old 0.487 Shifts -0.001 New 0.486 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.068 0.038 0.034 Mosaic spread New 0.486 S.D. 0.005 Reciprocal cell parameters 0.019149 0.019149 0.011956 90.000 90.000 60.000 Real cell parameters 92.972 92.972 128.956 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009824 -0.000535 0.009765 -0.513055 0.263947 0.816763 0.010236 -0.005599 0.006512 0.534555 -0.646246 0.544631 0.012860 0.018304 0.002277 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.53 image FILENAME: ../images/original/mpr17_136.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_136.osc Filename: ../images/original/mpr17_136.osc ************************************************ Processing Image 136 Phi 135.00 to 136.00 ************************************************ 1883 Reflections generated: 287 Fully recorded 1596 Partials 220 Overlapped reflections 56 Too wide in phi Number of partials extending over 2 to 4 images 1074 170 48 THERE ARE 1996 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 280 Fulls and partials to be measured Final rms residual: 0.033mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9875 148.12 1.0332 19 -7 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0011 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9876 148.13 1.0333 17 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0028 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0030 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9876 148.14 1.0333 17 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0029 13 Fulls to be measured 13 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.002 0.012mm Background residual= 1.0 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-1 -0-0-0-0-0-0-0-0-0*1-0-1-0-0-0-0-1-0-0 -0-1-0-0-0-1-1*1*1*2*1*1-1-1-0-0-0-0-0 -0-0-0-1-0*1*1 2 3 4 2 2*1-1-0-0-0-1-0 -0-0-1-0-1*1 2 5 7 B 7 5 2*1-0-0-0-0-0 -0-0-0-0-1 2 4 A F M G B 4 2-0-0-0-1-0 -0-0-0-1*1 2 6 F O X Q G 7 2*1-0-0-1-0 -0-0-0-0*1 2 6 H S Z U H 7 2*1-0-0-0-0 -0-0-1*1*1 2 5 E P T P D 6 2*1-0-0-0-0 -0-0-0-0*1 1 3 8 F H G 8 3 1*1-0-0-1-0 -0-0-0-0-1*1 2 4 7 7 7 3 2-1-1-0-1-1-0 -0-0-0-0-1-1*1 2 3 3 3 2*1-1-1-1-0-1-1 -0-0-0-0-0-0-1*1*1*1*1*1-0-1-0-0-1-0-0 -0-0*0-0-1-0-1-1-1*1*1-1-1-0-0-1-0-0-0 -0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-0 Refinement using reflections over entire image Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.95 0.9879 148.18 1.0334 15 -8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: 0.0040 MAX. No. of Active Reflections= 34 1607 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.525901 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.04 0.03 Reciprocal cell dimensions: 0.019149 0.019149 0.011956 90.00 90.00 60.00 Total number of reflections = 942 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 54 Sum of (RO-RC)/D*)**2 = 0.00022636 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.004 0.010 -0.010 0.019151 0.011959 Shifts 0.001 -0.002 0.000002 0.000003 New 0.004 0.011 -0.012 0.019153 0.011962 S.D. 0.009 0.009 0.000014 0.000020 Mosaic spread Old 0.478 Shifts -0.002 New 0.477 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.073 0.027 0.022 Mosaic spread New 0.477 S.D. 0.005 Reciprocal cell parameters 0.019153 0.019153 0.011962 90.000 90.000 60.000 Real cell parameters 92.952 92.952 128.896 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009827 -0.000535 0.009770 -0.513055 0.263947 0.816763 0.010238 -0.005600 0.006515 0.534555 -0.646246 0.544631 0.012863 0.018308 0.002278 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_137.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_137.osc Filename: ../images/original/mpr17_137.osc ************************************************ Processing Image 137 Phi 136.00 to 137.00 ************************************************ 1814 Reflections generated: 263 Fully recorded 1551 Partials 206 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1056 163 46 THERE ARE 1937 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 256 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.032mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.93 0.9876 148.13 1.0333 14 -8 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.09 CCOM: -0.0095 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.92 0.9875 148.12 1.0333 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0118 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.034mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.91 0.9874 148.11 1.0334 14 -7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0106 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.000 0.007mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0*0-0 -0-0-0-0-0-0*0*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1*0-0-0-0-0-0 -0-0-0-0*1*1 2 4 8 9 8 4 2*1-0-0-0-0-0 -0-0-0*1*1 1 4 9 G J H A 4 1*1-0-0-0-0 -0-0*0*1*1 2 6 E P V R G 6 2*1-0-0-0-0 -0-0-0-0*1 2 6 H T Z U I 7 2*1-0-0-0-0 -0-0-0*0*1 2 6 F P U O E 6 2*1-0-0-0-0 -0-0-0-0*1 2 4 9 F I E 8 3 1*1*0-0-0-0 -0-0-0*1*1*1 2 4 6 9 6 3 1*1-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 3 2 2*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*0*1-0-0-0-0-0-0-0-0-0 -0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.88 0.9871 148.06 1.0339 17 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.08 CCOM: -0.0057 MAX. No. of Active Reflections= 32 1557 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523355 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.03 0.02 Reciprocal cell dimensions: 0.019153 0.019153 0.011962 90.00 90.00 60.00 Total number of reflections = 899 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 43 Sum of (RO-RC)/D*)**2 = 0.00021328 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 -0.009 0.009 0.019138 0.011941 Shifts 0.001 -0.001 0.000001 0.000001 New -0.006 -0.009 0.009 0.019139 0.011943 S.D. 0.009 0.009 0.000015 0.000021 Mosaic spread Old 0.482 Shifts -0.003 New 0.479 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.071 0.038 0.031 Mosaic spread New 0.479 S.D. 0.005 Reciprocal cell parameters 0.019139 0.019139 0.011943 90.000 90.000 60.000 Real cell parameters 93.022 93.022 129.100 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009819 -0.000535 0.009754 -0.513055 0.263947 0.816763 0.010231 -0.005596 0.006504 0.534555 -0.646246 0.544631 0.012853 0.018295 0.002275 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_138.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_138.osc Filename: ../images/original/mpr17_138.osc ************************************************ Processing Image 138 Phi 137.00 to 138.00 ************************************************ 1863 Reflections generated: 296 Fully recorded 1567 Partials 218 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1043 183 44 THERE ARE 1998 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 302 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9883 148.25 1.0330 12 -10 Refined Fiducial constants (mm and degrees) CCX: -0.01 CCY: -0.07 CCOM: -0.0008 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.98 0.9885 148.27 1.0329 11 -11 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0001 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0007 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.99 0.9885 148.28 1.0328 11 -12 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: 0.0008 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.005 0.018mm Background residual= 0.9 (peak scaled to 255) -0-0-1-0-1-0-1-0-1-0-0-0-1-0-0-0-0-0-0 -0-0-0-0-1-0-1-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-1-0-1-1-0-1-1-0-1-0-0-0-0*0-0 -0-0-0-0-1-1*1-1*1-1-1-0-1-0-0-0-0-0-0 -1-0-0-0*1-1*1*1*2*1*2-1*1-0-0-1-0-0-0 -0-0-0-0*1*1*1 2 4 3 4 2*1*1*1-0-1-0-0 -0-0-0-1*1*1 3 5 B 9 A 4 3*1-1-1-1-0-0 -1-0-0-1*1 2 5 A L J K 9 5 2*1-0-1-0-0 -0-0-1*1*1 2 7 G U V S E 7 2*1-1-1-0-0 -1-0-0-1*1 2 8 I V Z T H 7 3*1-1-1-0-1 -0-0-0-1*1 2 6 F O T M E 5 2*1-1-1-0-0 -0-0-0-0*1 2 4 9 D I C 9 3 2*1-1*1-0-0 -1-0-0-0*1*1 2 4 5 8 6 4 2*1*1-1-0-0-0 -0-0-1-0*1*1*1 2 2 3 2 2*1-1*1-0-1-1-0 -0-0-0-0-0-1*1*1*1*1*1*1-1-1-1-0-0-0-1 -0*0-1-0-0-0-1-0*1*1-1-1*1-1-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-0-0-1-1-0-0-0-1-0-0 -0-0-1-0-0-0-0-1-0-0-0-1-1-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0 Refinement using reflections over entire image Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9884 148.26 1.0334 14 -9 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0058 MAX. No. of Active Reflections= 31 1592 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.521311 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.07 0.04 0.03 Reciprocal cell dimensions: 0.019139 0.019139 0.011943 90.00 90.00 60.00 Total number of reflections = 920 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 49 Sum of (RO-RC)/D*)**2 = 0.00021682 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.006 -0.015 0.001 0.019113 0.011908 Shifts 0.000 0.001 -0.000001 -0.000001 New 0.006 -0.016 0.002 0.019112 0.011906 S.D. 0.010 0.009 0.000016 0.000023 Mosaic spread Old 0.483 Shifts -0.003 New 0.480 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.056 0.045 0.033 Mosaic spread New 0.480 S.D. 0.005 Reciprocal cell parameters 0.019112 0.019112 0.011906 90.000 90.000 60.000 Real cell parameters 93.151 93.151 129.495 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009806 -0.000534 0.009725 -0.513055 0.263947 0.816763 0.010216 -0.005588 0.006485 0.534555 -0.646246 0.544631 0.012835 0.018269 0.002268 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_139.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_139.osc Filename: ../images/original/mpr17_139.osc ************************************************ Processing Image 139 Phi 138.00 to 139.00 ************************************************ 1884 Reflections generated: 305 Fully recorded 1579 Partials 220 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1068 167 46 THERE ARE 2019 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 290 Fulls and partials to be measured Final rms residual: 0.053mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.97 0.9897 148.45 1.0329 14 -5 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0084 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.94 0.9897 148.45 1.0332 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0043 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: -0.0009 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0007 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0008 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0008 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0008 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0008 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0008 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.95 0.9898 148.47 1.0331 10 -1 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.07 CCOM: -0.0008 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.009 0.000mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-0-1-0-0-0-1-0-0-0-0-0-0-0-1-0 -0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0*1-0-0-0-1-0-0-0-0-0 -0-0-0-0-0-0-1*1*1*1*1*1-0-1-0-1-0-0-0 -0-0-0-0-0-1*1*1*1*2*2*2*1*1-0-0-0-0-0 -0-0-1-1-0*1*1 2 3 4 4 4*3*1-1-0-0-0-0 *0-1-1*1*1*2 3 6 7 A 7 8 5*2*1-0-0-0-0 -0-0-1-1*1 3 5 C E K E B 7 4*1-0-0-0-0 -0-0*1*1*1 3 8 I P U M F 7 4*2*1-0*1-0 -0-0-1*1*1 3 9 L W Z R G 7 3*1*1-0-1-0 -0-0-1*1*1 3 9 I U U O D 6 2*1-0-0-0-0 -0-0-1*1*1 2 6 B L K H 8 4 2*1-0-0-0-0 *0-0-0-0*1*1 3 6 B A 9 4 2*1-0-1-0-1-0 -0-0-0-0-1*1*2 2 4 4 4 2*1*1-0-0-0-0-0 -0-0-0-0-0*1*1*1*2*1*1*1-1-0-0-0-0-0-0 -0-0-0-0-0-0*1-1*1*1*1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1-0-0-0*1-0-0-0-0-0-0-0-1-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.062mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 0.9901 148.51 1.0331 13 -4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: -0.0031 MAX. No. of Active Reflections= 35 1611 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.519593 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.06 0.05 0.03 Reciprocal cell dimensions: 0.019112 0.019112 0.011906 90.00 90.00 60.00 Total number of reflections = 897 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 29 Sum of (RO-RC)/D*)**2 = 0.00027438 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 -0.016 0.014 0.019071 0.011849 Shifts 0.000 0.000 0.000000 0.000000 New -0.003 -0.016 0.014 0.019071 0.011849 S.D. 0.013 0.010 0.000020 0.000028 Mosaic spread Old 0.498 Shifts 0.000 New 0.498 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.047 0.059 0.047 Mosaic spread New 0.498 S.D. 0.006 Reciprocal cell parameters 0.019071 0.019071 0.011849 90.000 90.000 60.000 Real cell parameters 93.352 93.352 130.117 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009784 -0.000533 0.009678 -0.513055 0.263947 0.816763 0.010195 -0.005576 0.006453 0.534555 -0.646246 0.544631 0.012808 0.018230 0.002257 0.671584 0.716029 0.190461 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_140.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_140.osc Filename: ../images/original/mpr17_140.osc ************************************************ Processing Image 140 Phi 139.00 to 140.00 ************************************************ 1917 Reflections generated: 295 Fully recorded 1622 Partials 239 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1093 165 48 THERE ARE 2038 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 307 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.031mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9922 148.83 1.0326 16 -9 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0045 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9925 148.88 1.0326 12 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0021 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.87 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0021 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9924 148.86 1.0328 12 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0028 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 -0.031mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*0*0-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0*1 2 3 5 6 5 3 2*1-0-0-0-0-0 -0-0-0-0*1 2 3 7 C F C 8 3 1*1-0-0-0-0 -0-0-0*1*1 2 5 C K R L E 5 2*1-0-0-0-0 -0-0-0-0*1 2 6 G R Z S I 7 2*1-0-0-0-0 -0-0-0*1*1 2 6 G R X S H 7 2*1-0-0-0-0 -0-0-0*1*1 2 4 B J N K B 5 1-0-0*0-0-0 -0-0-0*1-0*1 2 5 A B B 5 2*1-0-0-0-0-0 -0-0-0-0-0*1*1 2 4 4 4 2*1*1-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*1*1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.41 96.97 0.9927 148.91 1.0332 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.07 CCY: -0.06 CCOM: 0.0009 MAX. No. of Active Reflections= 31 1628 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.519944 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.05 0.06 0.05 Reciprocal cell dimensions: 0.019071 0.019071 0.011849 90.00 90.00 60.00 Total number of reflections = 946 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00030474 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.001 0.007 -0.002 0.019072 0.011851 Shifts 0.001 -0.001 0.000001 0.000002 New 0.001 0.009 -0.003 0.019073 0.011853 S.D. 0.013 0.009 0.000023 0.000031 Mosaic spread Old 0.494 Shifts 0.000 New 0.494 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.052 0.052 0.044 Mosaic spread New 0.494 S.D. 0.006 Reciprocal cell parameters 0.019073 0.019073 0.011853 90.000 90.000 60.000 Real cell parameters 93.342 93.342 130.080 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009786 -0.000533 0.009681 -0.513055 0.263947 0.816763 0.010196 -0.005577 0.006455 0.534555 -0.646246 0.544631 0.012809 0.018232 0.002257 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_141.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_141.osc Filename: ../images/original/mpr17_141.osc ************************************************ Processing Image 141 Phi 140.00 to 141.00 ************************************************ 1870 Reflections generated: 275 Fully recorded 1595 Partials 211 Overlapped reflections 47 Too wide in phi Number of partials extending over 2 to 4 images 1112 152 46 THERE ARE 1993 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 280 Fulls and partials to be measured Final rms residual: 0.038mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9926 148.89 1.0328 13 -6 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0018 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.96 0.9924 148.86 1.0330 12 -6 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0060 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.97 0.9924 148.86 1.0330 12 -5 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0074 10 Fulls to be measured 10 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.010 0.015mm Background residual= 1.0 (peak scaled to 255) -1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 *0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-1-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*2*1*1-0-1-1-0-0-0-0 -0-0-0-1-1*1*1 2 3 4 3 2*1-0-1-1-0-1-0 -0-0-0-1*1*2 3 6 9 B 8 5 2*1-0-0-0-0-0 -0-0*1-1*1 2 5 C I M G A 3 1*1-0-0-0-0 -0-0-1-1*1 3 7 H R W P E 6 2*1-0-0-0-0 -0*1-1*1*1 2 8 I V Z T G 7 2*1-0-0-0-0 -0-0-0-1*1 2 6 E Q S O D 5 2*1-1-1-0-0 -0-0-0-1*1 2 4 8 F H F 8 3 1-0-0-1-0-0 -0-0-0-1*1*1 2 4 7 8 6 4 2*1-0-1-0-0-0 -0-0-0-0-1-1*1 2 2 3 2 2*1-1-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-1-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.41 96.97 0.9928 148.92 1.0331 13 -9 Refined Fiducial constants (mm and degrees) CCX: -0.07 CCY: -0.06 CCOM: 0.0036 MAX. No. of Active Reflections= 30 1612 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.519782 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.05 0.05 0.04 Reciprocal cell dimensions: 0.019073 0.019073 0.011853 90.00 90.00 60.00 Total number of reflections = 948 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 35 Sum of (RO-RC)/D*)**2 = 0.00032338 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.004 -0.015 0.002 0.019050 0.011822 Shifts 0.000 0.000 0.000000 0.000000 New 0.004 -0.015 0.002 0.019050 0.011822 S.D. 0.014 0.009 0.000024 0.000033 Mosaic spread Old 0.492 Shifts 0.000 New 0.492 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.040 0.061 0.047 Mosaic spread New 0.492 S.D. 0.006 Reciprocal cell parameters 0.019050 0.019050 0.011822 90.000 90.000 60.000 Real cell parameters 93.454 93.454 130.423 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009774 -0.000532 0.009655 -0.513055 0.263947 0.816763 0.010183 -0.005570 0.006438 0.534555 -0.646246 0.544631 0.012794 0.018210 0.002252 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_142.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_142.osc Filename: ../images/original/mpr17_142.osc ************************************************ Processing Image 142 Phi 141.00 to 142.00 ************************************************ 1878 Reflections generated: 311 Fully recorded 1567 Partials 245 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1041 152 52 THERE ARE 2006 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 284 Fulls and partials to be measured Final rms residual: 0.039mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9937 149.05 1.0327 12 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0053 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9938 149.06 1.0327 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0049 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9937 149.06 1.0328 11 -1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.06 CCOM: -0.0041 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.009 0.012mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0*0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0 -0-0-0-0-0-1-0-0-1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1-0*1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1-1-1-0-0-0-0-0 -0-0-0-1-1*1*2 3 3 4 2 2*1-1-0-0-0-0-0 -0-0-0-1*1*1 3 7 9 B 7 5 2*1-0-0-0-1-0 -1-0-0-1*1 2 5 D H M F 9 3 2-0-1-0-0-0 -0-0-0-0*1 3 7 I R X O F 6 2*1-0-0-0-0 -0-0-0*1*1 3 8 J U Z S H 7 2*1-1-0-0-0 -0-0-0*1*1 2 6 F Q S P E 6 2*1-1-0-0-0 -0-0-0-0*1 1 4 9 G H G 8 4 1-0-0-0-0-0 -0-0-0-0-1*1 2 4 8 8 8 4 2*1*1-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 1*1-0-0-0-0-0-0 -0-0-0-0-0-1*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.053mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.01 0.9946 149.18 1.0327 20 -11 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: -0.05 CCOM: -0.0119 MAX. No. of Active Reflections= 30 1584 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.519447 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.06 0.05 Reciprocal cell dimensions: 0.019050 0.019050 0.011822 90.00 90.00 60.00 Total number of reflections = 971 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 36 Sum of (RO-RC)/D*)**2 = 0.00032018 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.012 0.006 -0.011 0.019050 0.011822 Shifts 0.000 0.000 0.000000 0.000001 New -0.012 0.006 -0.011 0.019051 0.011823 S.D. 0.014 0.007 0.000025 0.000034 Mosaic spread Old 0.501 Shifts 0.000 New 0.501 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.053 0.064 0.036 Mosaic spread New 0.501 S.D. 0.006 Reciprocal cell parameters 0.019051 0.019051 0.011823 90.000 90.000 60.000 Real cell parameters 93.450 93.450 130.407 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009774 -0.000532 0.009657 -0.513055 0.263947 0.816763 0.010184 -0.005570 0.006439 0.534555 -0.646246 0.544631 0.012794 0.018211 0.002252 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_143.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_143.osc Filename: ../images/original/mpr17_143.osc ************************************************ Processing Image 143 Phi 142.00 to 143.00 ************************************************ 1888 Reflections generated: 314 Fully recorded 1574 Partials 213 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1075 159 49 THERE ARE 2030 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 284 Fulls and partials to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9939 149.09 1.0324 14 3 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.08 CCOM: -0.0021 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.02 0.9939 149.09 1.0323 13 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9938 149.08 1.0324 11 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 19 Fulls to be measured 19 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 0.002mm Background residual= 0.6 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*1*1-0*0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*1*1*1*0-0-0-0-0-0-0 -0-0-0*0*0*1*1 2 2 3 2 2*1*0-0-0-0-0-0 -0-0-0*0*1*1 2 5 7 9 6 5 2*1-0-0-0-0-0 -0-0*0*0*1 2 4 A F K F A 4 2*1-0-0-0-0 -0-0-0*1*1 2 6 F N V P F 6 2*1*0-0-0-0 -0-0-0*0*1 2 7 H S Z T I 8 3*1*0-0-0-0 -0-0-0-0*1 2 6 E P T Q F 6 2*1-0-0-0-0 -0-0-0-0*0 1 4 8 G I G 9 4 1*0-0-0-0-0 -0-0-0-0*1*1 2 4 7 8 7 4 2*1*0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0*0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.054mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9941 149.11 1.0329 18 -7 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: 0.0051 MAX. No. of Active Reflections= 31 1621 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.520083 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.05 0.06 0.04 Reciprocal cell dimensions: 0.019051 0.019051 0.011823 90.00 90.00 60.00 Total number of reflections = 944 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 22 Sum of (RO-RC)/D*)**2 = 0.00029021 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 0.015 -0.010 0.019071 0.011850 Shifts 0.000 0.000 0.000000 0.000000 New 0.005 0.015 -0.010 0.019071 0.011850 S.D. 0.014 0.006 0.000025 0.000034 Mosaic spread Old 0.498 Shifts 0.000 New 0.498 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.058 0.049 0.026 Mosaic spread New 0.498 S.D. 0.005 Reciprocal cell parameters 0.019071 0.019071 0.011850 90.000 90.000 60.000 Real cell parameters 93.354 93.354 130.114 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009784 -0.000533 0.009678 -0.513055 0.263947 0.816763 0.010194 -0.005576 0.006454 0.534555 -0.646246 0.544631 0.012808 0.018229 0.002257 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_144.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_144.osc Filename: ../images/original/mpr17_144.osc ************************************************ Processing Image 144 Phi 143.00 to 144.00 ************************************************ 1880 Reflections generated: 284 Fully recorded 1596 Partials 225 Overlapped reflections 49 Too wide in phi Number of partials extending over 2 to 4 images 1081 161 58 THERE ARE 2019 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 285 Fulls and partials to be measured Final rms residual: 0.038mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.99 0.9928 148.92 1.0328 11 -2 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: -0.0035 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.98 0.9924 148.86 1.0329 13 -3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.07 CCOM: -0.0046 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0330 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0051 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.97 0.9923 148.85 1.0329 12 -2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.07 CCOM: -0.0053 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.008 -0.011mm Background residual= 2.6 (peak scaled to 255) *0-1-1-2-1-1-1-1-1-2-1-1-1-1-1-1-0-1-0 -1-1-1-1-1-2-1-1-1-1-2-1-1-1-1-1-1-1-1 -1-1-2-1-1-1-1*2-1-2-1-2-1-1*0-1-0-1-1 -1-2-1-1-0-1-1*2-1*2-1-2-1-1-1-1-0-1-1 -1-2-1-1-1-1-2*2*2*3-2*2-1-1-1-1-1-1-0 -1-2-1-1-2*2*2 4 4 6 4 4*2-1-1-1*0-1-1 -1-1-2-1*2*3 3 8 8 C 9 7 3*2-1-1-1-1-1 -1-2-2*2*2 4 6 C G L G C 6 4-2-1-2-1-1 -1-2-2*2-2 4 8 H N U O I 8 4-2-1-1-1-2 -1-2-1*2*2 5 9 I T Z U K A 5*2-1-2-2-1 -1-2-1-2*2 4 8 G Q V S J A 5*2-2-1-1-1 -1-1-2-1-2 3 6 B J M L D 8 3-2-2-1-1-1 -1-2-1-1*2*3 4 7 A C C 7 4*3-2-1-1-1-2 -1-1-1-1-1-2*2 4 6 6 6 4*3*2-2-2-1-1-2 -1-1-1-1-1-2-2*2*3*3*3*2-2-1-1-1-0-1-1 -1-2-1-1-1*2-1-2*2-2-2-2-1-1-1-1-1-1-1 -1-1-1-2-1-2-1-1-1*2-1-1-1-2-1-1-1-1-1 -1-1-1-1-1-1-1-2-1-1-1-1-1-2-0-0-0-1-1 -1-1-2-1-1-1-1-2-1-1-1-1*0-1-1-1*0-1-1 Refinement using reflections over entire image Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 96.97 0.9926 148.90 1.0332 14 -6 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.05 CCOM: -0.0061 MAX. No. of Active Reflections= 32 1606 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.520337 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.06 0.05 0.03 Reciprocal cell dimensions: 0.019071 0.019071 0.011850 90.00 90.00 60.00 Total number of reflections = 949 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 24 Sum of (RO-RC)/D*)**2 = 0.00031230 Rms Resid = 0.033 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.006 0.011 -0.004 0.019084 0.011867 Shifts 0.000 0.000 0.000000 0.000000 New -0.006 0.011 -0.004 0.019084 0.011867 S.D. 0.016 0.006 0.000027 0.000037 Mosaic spread Old 0.498 Shifts 0.000 New 0.498 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.070 0.043 0.022 Mosaic spread New 0.498 S.D. 0.006 Reciprocal cell parameters 0.019084 0.019084 0.011867 90.000 90.000 60.000 Real cell parameters 93.290 93.290 129.923 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009791 -0.000533 0.009693 -0.513055 0.263947 0.816763 0.010201 -0.005580 0.006463 0.534555 -0.646246 0.544631 0.012816 0.018242 0.002260 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1888 Reflections generated: 292 Fully recorded 1596 Partials 148 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1135 180 44 THERE ARE 2025 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 133 Phi 132.00 to 133.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 5.2 -0.005 -0.004 702 3.30 2.81 2139.5 15.7 0 2 504 0.979 2 6 63 63 136 21 19 2.7 0.019 -0.015 1226 0.62 -0.23 2142.2 12.8 0 1 559 0.993 3 6 63 136 193 21 21 2.8 0.017 -0.007 729 3.06 -2.55 2169.9 12.6 98 0 555 0.992 4 63 136 6 63 19 21 3.0 -0.002 0.005 2589 -0.28 0.37 2091.4 11.1 0 51135 0.976 5 63 136 63 136 19 19 0.9 0.014 -0.013 1952 -0.13 0.17 1633.3 8.0 0 103 364 1.000 6 63 136 136 193 19 21 2.6 0.001 -0.010 2398 -0.29 0.74 2199.2 6.3 98 5 767 0.994 7 136 193 6 63 21 21 5.8 0.003 0.006 721 -2.65 2.93 2085.4 13.5 0 2 686 0.962 8 136 193 63 136 21 19 2.4 -0.002 -0.011 1246 -0.20 0.26 2131.7 7.9 24 2 589 0.984 9 136 193 136 193 21 21 3.7 -0.009 0.005 798 -3.29 -2.98 2132.2 10.8 78 1 512 0.966 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 702 RMSBG 5.2 Profile factor 0.49 -0-]-0-0-0-0-0-1-1-0-0-0-0-]-]-]-]-]-]-]-] -]-0-0-0-0-0-0-1-1-1-0-0-0-]-]-]-]-]-]-]-] -]-0-0-0-1-0-1-1-0-0-1-0-0-0-0-]-0-]-]-]-] -0-0-0-1-1-1-1-1-1-1-1-1-1-0-0-]-]-]-]-]-] -0-0-0-1-1-1-1 2 1 2 2 2 2 1-0-]-0-]-]-]-] -0-0-0-1-1-2 2 2 3 4 4 4 3 2 1-0-0-0-]-]-] -0-1-1-1-1 2 3 4 6 8 9 8 6 4 2 1-0-0-]-]-] -0-0-1-1 1 2 4 7 A E F F C 7 3 1 0-0-0-]-] -0-1-1-1 2 3 5 A F M O N I B 5 2 1-0-0-0-] -0-0-1-1 2 3 7 D L T W T M E 7 3 1-0-0-0-0 -0-0-0-1 1 4 7 E N W Z V N E 8 4 2-1-1-0-0 -0-0-1-0 2 3 7 D M T W S K C 7 4 2-1-1-0-1 -0-0-0-0 2 3 6 B H M O L F A 6 3 2-1-1-2-1 -0-0-0-0 1 2 4 8 C E G D A 6 4 2 1-1-1-2-2 -0-0-0-0-1 1 3 5 7 8 9 8 6 4 2 1-2-1-2-2-2 -]-]-0-]-0-1 2 3 4 4 5 4 3 2 1-1-1-1-1-2-2 -]-]-0-]-0-0-1 1 2 2 2 2 2 1-1-1-0-0-1-1-2 -]-]-]-]-]-0-0-0-1-1-1-1-1-1-1-0-0-0-1-1-1 -]-]-]-]-]-]-0-0-0-1-1-0-0-1-0-0-0-0-0-0-0 -]-]-]-]-]-]-]-0-]-0-0-0-0-0-0-0-]-0-]-]-] -]-]-]-]-]-]-]-]-0-0-0-0-0-0-0-]-0-]-]-]-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1226 RMSBG 2.7 Profile factor 0.52 -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-0-1-1-1-1-0-1-0-0-0-0-0-0-] -]-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-0-0-0-0-0-1 1 2 2 2 2 2 1-1-1-0-0-0-0-0 -]-0-0-0-0-1 1 2 3 5 6 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 2 4 7 A B B 9 6 3 1-0-0-0-0-0 -]-0-0-0-0 1 3 6 B H L K F A 5 2-1-0-0-0-] -0-0-0-0-1 2 4 9 G P U T M D 6 2-1-0-0-0-0 -]-0-0-0-1 2 4 A J T Z X P F 7 3-1-0-0-0-0 -]-0-0-0-1 2 4 A I R W U N E 7 2-1-0-0-0-0 -]-0-0-0-1 2 4 8 E K O M G A 5 2-0-0-0-0-0 -]-0-0-0-0 1 3 6 9 D E D A 6 3 1-0-0-0-]-0 -]-0-0-0-0-1 2 4 5 7 7 7 5 3 1-1-0-0-0-0-] -]-0-0-0-0-1-1 2 3 3 3 3 2 1-1-0-0-0-0-0-] -]-0-0-0-0-0-1-1-2-2-2-1-1-1-1-0-0-0-0-]-] -]-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 729 RMSBG 2.8 Profile factor 0.44 *]*]*]*]*]*]*]*]*]*0*0-0-0-0-]-]-0-0-0-0-0 *]*]*]*]*]*]*]*]*0*]*0-0-0-0-0-0-0-0-0-]-0 *]*]*]*]*]*]*]*]*]*0*0-0-0-0-0-0-0-0-0-0-0 -]*]*]*0*]*0*0*0*0*0-1-1-1-1-0-0-0-0-0-0-0 -]-]*]*]*]*0*0*0*1 1 2 1 1 1-0-0-1-0-0-0-0 -]-]-]-0-0-0 1 1 2 3 3 3 2 2 1-1-1-0-0-0-0 -]-0-]-0-0 0 1 3 5 6 6 6 4 3 2 2-1-1-0-0-0 -]-]-0-0 0 1 3 6 9 C C B 8 5 3 2 2-1-1-0-0 -0-0-0-0 1 2 4 8 E J L J E 9 5 3 2-2-1-0-0 -0-0-0-1 1 3 5 B J R U S L D 7 4 2-2-1-0-0 -]-0-0-0 1 3 6 C L U Z W P G 8 4 2-1-0-0-0 -]-0-0-1 1 3 6 A J S W U N F 7 3 2-1-0-]-] -0-0-0-1 1 2 4 8 E L O N I B 5 2 1-0-0-]-] -0-0-0-0 1 2 3 5 9 D F E B 7 3 1 0-0-]-]-] -0-0-0-1-1 1 2 3 5 6 7 7 5 3 1 1-0-0-0-]-] -0-0-0-0-1-1 1 2 3 3 3 3 2 1 0-0-0-0-]-]-] -0-0-1-1-1-1-1 1 2 2 1 1*0*0*0*0*0*]*]-]-] -0-0-0-0-1-1-0-1-1-1-1*1*0*0*]*0*]*]*]*]-] -0-0-0-0-0-0-1-0-0-0*0*0*0*0*]*]*]*]*]*]*] -0-0-0-0-0-0-0-0-0-0*0*0*]*]*]*]*]*]*]*]*] -0-0-0-0-0-0-0-0-0-0*]*0*]*]*]*]*]*]*]*]*] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 2589 RMSBG 3.0 Profile factor 0.53 -]-]-]-]-]-0-0-]-0-]-]-]-]-]-0-]-0-]-] -]-]-]-]-0-0-0-0-0-]-0-]-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1 2 2 3 3 3 2 1-1-0-0-0-0-0 -0-0-1-1-1 2 3 6 7 8 7 4 3 1-1-0-0-0-0 -0-0-0-1 2 3 6 A E F D 9 5 2 1-0-0-0-0 -0-0-1-1 2 4 9 G M O L E 8 3 2-1-1-0-0 -0-0-1-1 2 5 B K T W S I A 5 2-1-1-0-0 -0-0-1-1 2 5 B L W Z U K B 5 3-1-1-0-0 -0-0-1-1 2 4 A I R V R I A 5 3-1-1-0-0 -0-0-1-1 2 3 7 D J M K E 8 4 2-1-1-0-0 -0-0-0-1 1 2 5 8 C D C 9 5 3 2-1-0-0-0 -0-0-0-0-1 1 3 5 6 7 7 5 3 2-1-1-0-0-0 -0-0-0-0-0-1 2 2 3 4 3 2 2-1-1-0-0-0-0 -0-0-0-0-0-0-1-1-2-2-1-1-1-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0 -]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -]-]-0-0-0-0-0-0-0-0-0-0-0-]-0-]-]-]-] -]-]-]-]-]-]-0-]-]-]-0-]-]-]-]-]-]-]-] Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1952 RMSBG 0.9 Profile factor 0.55 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 2 3 2 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 7 8 7 5 2-1-0-0-0-0-0 -0-0-0-0-0 1 4 9 E I G A 5 2-0-0-0-0-0 -0-0-0-0-1 2 6 E N T Q H 8 3-1-0-0-0-0 -0-0-0-0-1 2 7 H S Z V L A 3-1-0-0-0-0 -0-0-0-0-1 2 6 F Q V S J 9 3-1-0-0-0-0 -0-0-0-0-0 1 4 A H L J C 6 2-0-0-0-0-0 -0-0-0-0-0-1 2 5 9 B A 6 3-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 4 3 2-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2398 RMSBG 2.6 Profile factor 0.46 *]*]*]*]*]*0*]*0*]*0*]-0-]-]-]-]-]-]-] *]*]*]*0*]*0*0*0*0*0*0-0-0-]-]-]-]-]-] *0*0*]*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-] -0*0*0*0*0*0*0*0*0*0-0-0-0-0-0-0-0-0-0 -0-0*0*0*0*0*0*1*1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0 1 1 2 2 2 2 1-1-0-0-0-0-0 -0-0-0-0-1 1 2 3 4 5 5 3 2 1-0-0-0-0-0 -0-0-0-1 1 2 3 6 9 B A 7 4 2 1-0-0-0-0 -0-0-0-1 1 2 5 B H K I C 6 3 1-1-0-0-0 -0-0-1-1 1 3 8 G P U R H 9 3 2-1-1-0-0 -0-0-1-1 2 4 9 J U Z V K A 4 1-1-0-0-0 -0-0-0-1 2 4 9 I S W S I 9 3 1-1-0-0-0 -0-0-0-1 1 3 7 D L O K D 6 3 1-1-0-0-0 -0-0-0-0 1 2 4 8 C E B 7 3 2 1-1-0-0-0 -0-0-0-0-1 1 2 4 5 6 5 3 2 1-0-0-0-0-0 -0-0-0-0-0-1 1 1 2 2 2 1 1-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1*1*0*0*0*0*0*0-0-0 -0-0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0-0 -0-0-0-0-0-0-0-0*0*0*0*0*0*0*0*0*0*0*0 -]-]-0-0-0-0-0-0*0*0*0*0*0*0*0*0*]*0*] -]-]-]-]-]-0-]-]*0*0*0*0*0*0*]*]*]*]*] Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 721 RMSBG 5.8 Profile factor 0.49 -]-]-]-]-]-]-]-]-]-]-]-]-0-0-0-1-1-1-1-1-1 -]-]-]-]-]-]-]-0-0-]-0-1-0-0-1-1-1-1-1-1-1 -]-]-]-]-]-]-]-]-0-0-0-1-0-1-1-1-1-1-1-1-0 -]-]-]-]-]-]-]-0-0-0-1-1-1-1-1-2-1-1-1-0-0 -]-]-]-]-0-0-0 1 1 1 2 2 2 2-2-2-1-1-1-0-0 -]-]-]-0-0-1 1 2 3 4 4 4 3 3 2-2-2-1-1-0-0 -]-]-]-0-0 1 2 4 6 8 8 7 5 4 3 2-2-1-0-0-0 -]-]-0-0 1 2 4 8 C E F D 9 6 4 2 1-1-0-0-0 -]-0-0-1 1 3 7 D J N O L F 9 6 3 1-1-0-0-0 -]-0-0-1 1 4 9 G N U W S K D 8 4 2-1-0-0-0 -0-0-0-1 1 4 8 F O W Z W N F 9 5 2-1-0-0-0 -0-0-1-1 1 3 6 C K S V T M E 8 5 2-1-0-0-] -0-0-1-1 2 3 5 9 E J M L H B 7 4 2-1-0-0-] -0-0-0-1 1 3 3 6 8 B D D B 7 4 2 1-0-0-]-] -0-0-1-1-2 2 3 4 5 6 7 7 6 4 2 1-1-0-]-]-] -0-0-1-1-1-2 2 2 3 4 3 3 3 2 1-1-0-]-]-]-] -1-0-1-1-1-1-2 2 2 2 2 2 2 1-0-0-]-]-]-]-] -1-1-1-1-2-1-1-1-2-1-1-1-1-0-0-0-]-]-]-]-] -0-0-1-1-1-1-1-1-1-0-0-0-0-0-]-]-]-]-]-]-] -0-0-0-1-1-1-1-1-1-0-0-]-]-]-]-]-]-]-]-]-] -1-0-0-1-0-0-0-0-0-0-0-]-]-]-]-]-]-]-]-]-] Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1246 RMSBG 2.4 Profile factor 0.49 *]*]*0*0*0-1-0-1-0-0-0-0-0-0-0-0-0-0-0-0-0 *]*]*]*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] *]*]*]-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-]-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-0-0-0-0-0-1 1 1 2 2 2 1 1-0-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 3 2 1-0-0-0-0-0-0 -0-0-0-0-0 1 2 4 7 9 9 8 6 4 2 1-0-0-0-0-0 -0-0-0-0-1 2 4 8 D H J G C 7 4 2-1-0-0-0-] -0-0-0-0-1 2 6 C K R T Q I B 5 2-1-0-0-0-] -0-0-0-0-1 2 6 E N V Z V M D 6 3-1-0-0-0-] -0-0-0-0-1 2 5 C L T W S K C 6 3-1-0-0-0-] -0-0-0-0-1 2 4 8 E K M K E 9 4 2-1-0-0-0-0 -0-0-0-0-0 1 2 4 7 A B A 7 5 3 1-0-0-0-0-] -]-0-0-0-0-0 1 2 3 5 5 5 3 2 1-1-0-0-0-0-] -]-]-0-0-0-0-0 1 1 2 2 2 2 1-1-1-0-0-0-]-] -]-0-0-0-0-0-0-1-1-1-1-1-1-1-1-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0*0*0*] -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0*0*]*0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0*0*0*0*] Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 798 RMSBG 3.7 Profile factor 0.47 -]-0*0*0*0*1*0*0*0*1*0*0*0*0-]-]-]-]-]-]-] -]-0*0*0*0*1*1*1*0*1*0*0*0-0-]-0-]-]-]-]-] -0-0-0*0*0*1*1*1*1*1*1*1-0-0-0-]-0-]-]-0-] -]-0-0-1*1*1*1*1*1*1*1-1-0-0-0-]-0-0-]-]-] -]-0-0-0-1-2-1 2 2 2 2 2 1 1-0-0-0-0-]-]-] -0-0-0-1-1-2 2 2 3 3 4 3 3 2 1-1-0-0-]-]-0 -0-0-0-1-1 2 2 3 5 6 7 7 5 4 3 2-1-0-0-0-] -0-0-0-1 2 3 3 5 8 B D C A 7 4 2 1-0-0-0-0 -0-0-1-1 2 3 5 8 D J M L G A 6 3 1-1-0-0-0 -0-1-0-1 2 4 7 C J R V S L D 7 3 2-1-0-0-0 -0-1-0-1 1 4 8 F N W Z V M D 7 3 2-1-1-0-0 -0-0-0-1 2 3 7 E N U V R I A 5 3 2-1-1-0-0 -]-0-0-1 1 3 6 B I M N I C 7 4 2 1-1-1-0-0 -0-0-0-1 1 2 4 7 B D D A 7 4 3 2 1-1-0-1-0 -]-0-0-0-1 1 2 4 5 6 6 5 4 3 2 1-1-1-1-0-0 -0-0-0-0-0-1 1 2 2 3 3 3 2 2 2-1-1-0-0-0-0 -]-]-]-]-0-0-0 1 1 2 2 2 2 2-1-1-0-0-0-0-0 -]-]-]-]-]-0-0-1-1-2*1*1*1*1*1*1*0-0-0-0-0 -]-]-]-]-]-0-0-1-1*1*2*1*1*1*1*1*0*0-0-0-0 -]-]-]-]-0-0-0-0*1*1*1*1*1*1*0*1*0*0*0-0-0 -]-]-]-]-]-0-0*]*0*0*1*1*1*1*0*1*0*0*0-0-0 List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 2 1 90 570.7 197.6 929 1010 2313 121 1.7 0.0 -8.9 27.5 697.9 Background plane gradient too steep 0 -3 -1 7 -197.3 -861.5 1029 935 -169 60 1.1 0.0 1.8 -26.0 296.6 Background plane gradient too steep -2 -4 -1 16 176.1 -1530.5 1092 971 778 66 1.3 0.0 -2.5 22.8 263.0 Background plane gradient too steep -3 -5 -1 12 338.4 -2009.6 1137 987 24608 383 1.1 0.0 -2.4 59.7 998.1 Background plane gradient too steep -4 -8 -1 24 410.7 -3074.2 1238 994 16289 271 1.2 0.0 -0.6 48.2 1043.6 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.8 have been rejected as outliers in the determination of the detector error 1658 Spots measured on this image 267 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 142 680 219 229 167 126 67 13 14 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 0.9 1.3 1.6 1.5 195. 197. 197. 213. 222. 251. 325. 497. 772. 2013. 195. 198. 197. 215. 223. 248. 315. 495. 804. 2052. Maximum Intensity= 253415 Minimum Intensity= -438 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 22 28 34 33 49 44 42 267 49550 12096 10466 4430 7012 3167 1356 271 7156 804 264 254 236 286 243 203 166 263 53.5 41.1 35.3 17.6 22.4 12.2 6.3 1.6 18.6 Profile fitted partials: Number 77 110 151 193 198 202 206 254 1391 29457 10112 6452 4751 4571 3133 1392 326 5161 474 241 234 249 279 257 213 180 247 37.9 29.0 21.2 15.0 12.6 10.3 5.8 1.8 13.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 22 28 34 33 49 44 42 267 48966 11686 10073 4321 7234 3294 1435 324 7106 710 265 280 241 299 245 202 166 263 59.4 37.4 29.4 16.0 20.4 12.2 6.7 1.9 17.7 Summation integration partials Number 77 110 151 193 198 202 206 254 1391 29429 9905 6276 4719 4658 3309 1534 393 5191 474 241 234 249 279 257 213 180 247 38.1 28.5 20.7 15.0 13.0 10.9 6.5 2.1 13.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 955 850 2257 3660 3841 3159 5055 SIGMA(IMEAN) 205 207 216 247 297 237 317 NUMBER 186 84 82 60 102 112 95 %age recorded 60 70 80 90 100 FULL IMEAN 6880 6137 5499 8311 9952 7106 SIGMA(IMEAN) 396 285 255 432 438 323 NUMBER 110 101 95 110 254 267 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 761133 242 36 16 11 6 43 49 39 5 0 0 0 1 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 -0.009 -0.042 6 -0.008 -0.028 0 0.000 0.000 0 0.000 0.000 39 -0.001 -0.014 38 -0.007 -0.007 0 0.000 0.000 0 0.000 0.000 36 0.020 0.007 25 -0.009 0.024 0 0.000 0.000 0 0.000 0.000 5 0.034 0.042 3 -0.019 0.075 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 0 1645 Reflections written to MTZ file with batch number 133 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 0 0 0 0 0 0 4 Nhkls 0 0 1 1 0 0 0 0 0 0 2 Rfactor 0.000 0.000 0.001 0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.030 SDratio 0.00 0.00 0.02 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.58 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 0 0 2 0 0 Nhkl 0 1 0 0 0 1 0 0 Rfactor 0.000 0.001 0.000 0.000 0.000 0.047 0.000 0.000 SDratio 0.00 0.02 0.00 0.00 0.00 0.81 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 134 Phi 133.00 to 134.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 2 1 -12 570.4 197.4 929 1010 3207 123 1.6 0.0 -14.9 32.6 694.0 Background plane gradient too steep -3 -1 0 -89 587.4 -857.8 1028 10111235612 16367 1.5 0.0 -7.6 49.5 1594.5 Background plane gradient too steep 0 -3 -1 42 -197.2 -860.9 1029 935 10115 188 1.3 0.0 2.4 -26.9 309.7 Background plane gradient too steep -2 -4 -1 22 176.0 -1529.6 1092 971 18219 289 1.3 0.0 -1.8 23.2 271.0 Background plane gradient too steep -3 -5 -1 31 338.2 -2008.5 1137 987 149968 2022 1.2 0.0 -4.4 61.3 1028.9 Background plane gradient too steep -4 -8 -1 -20 410.6 -3072.4 1238 994 1177 116 1.2 0.0 -3.0 49.8 1044.2 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 1632 Spots measured on this image 274 are fully recorded, 14 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 134 664 243 226 149 115 61 21 18 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 0.9 1.1 1.4 0.0 229. 203. 200. 220. 233. 251. 329. 475. 810. 3120. 229. 203. 200. 221. 233. 246. 319. 451. 815. 3120. Maximum Intensity=1235612 Minimum Intensity= -510 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 8 26 32 33 38 43 43 51 274 56528 14164 9852 6627 5984 3596 1969 366 6714 831 285 243 245 277 248 211 177 253 60.6 38.1 35.4 24.2 19.3 13.9 8.9 2.0 19.1 Profile fitted partials: Number 73 114 145 185 204 192 203 242 1358 59256 14376 7022 3751 4184 2858 1015 265 6884 856 302 250 242 275 257 214 182 273 48.2 28.3 20.7 12.4 12.5 9.9 4.4 1.4 13.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 8 26 32 33 38 43 43 51 274 56216 13656 9427 6423 6009 3740 2144 400 6643 805 301 271 262 292 247 210 180 261 60.1 33.5 29.4 20.9 16.3 13.9 9.5 2.2 17.2 Summation integration partials Number 73 114 145 185 204 192 203 242 1358 59137 14170 6825 3751 4267 3064 1105 319 6904 856 302 250 242 275 257 214 182 273 48.2 27.8 20.2 12.6 12.9 10.6 4.8 1.7 13.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 693 725 3762 1895 5198 5483 5668 SIGMA(IMEAN) 205 215 296 223 308 421 290 NUMBER 186 85 88 59 111 89 79 %age recorded 60 70 80 90 100 FULL IMEAN 7930 6881 13957 10015 13453 6643 SIGMA(IMEAN) 424 336 600 423 1142 320 NUMBER 116 112 94 97 242 274 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 711116 240 38 13 8 12 33 48 45 5 1 0 0 1 1 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 3.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 11 0.007 -0.040 11 -0.002 -0.053 0 0.000 0.000 0 0.000 0.000 36 -0.001 0.000 34 0.002 0.002 0 0.000 0.000 0 0.000 0.000 29 -0.006 -0.005 31 -0.006 0.007 0 0.000 0.000 0 0.000 0.000 4 0.010 -0.009 13 0.013 0.017 0 0.000 0.000 Number of bad spots = 6 Number of spots with rejected peak pixels due to poor profile fit= 2 1614 Reflections written to MTZ file with batch number 134 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.054 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.054 SDratio 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 2 0 Nhkl 0 0 0 0 0 0 1 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.054 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 135 Phi 134.00 to 135.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 0 0 99 -425.8 387.2 910 912 126 66 1.5 0.0 -8.1 -27.1 340.9 Background plane gradient too steep 0 -3 -1 42 -197.1 -860.2 1028 934 7163 147 1.2 0.0 0.8 -25.9 296.5 Background plane gradient too steep -2 -4 -1 21 175.7 -1528.5 1092 971 24562 370 1.5 0.0 -0.8 23.4 269.4 Background plane gradient too steep -3 -5 -1 31 337.8 -2007.0 1137 987 287598 3840 1.3 0.0 -2.7 59.9 1070.8 Background plane gradient too steep 23 -24 -1 0 -6925.0 -2427.1 1176 278 3064 635 1.1 3.6 -11.7 11.4 2349.9 Poor profile fit Calculated detector error factor is 0.08 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.8 have been rejected as outliers in the determination of the detector error 1644 Spots measured on this image 282 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 137 640 229 206 187 127 73 31 13 BGRATIO 1.3 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.9 0.9 0.9 0.9 0.9 0.9 1.3 1.1 1.6 284. 193. 200. 215. 228. 253. 330. 473. 802. 3073. 284. 194. 201. 216. 227. 252. 318. 471. 772. 3138. Maximum Intensity= 987451 Minimum Intensity= -466 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 28 25 38 41 49 43 42 282 52569 15679 10848 7878 3611 2898 1418 319 7855 837 275 243 254 260 258 204 174 270 57.4 44.1 41.3 28.3 13.6 11.2 6.3 1.8 20.3 Profile fitted partials: Number 62 140 179 178 201 186 197 219 1362 48951 10918 8309 4476 5345 3391 1210 332 6508 728 257 262 248 291 260 216 182 265 41.2 26.0 22.9 14.8 13.9 11.4 5.1 1.8 14.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 28 25 38 41 49 43 42 282 53068 15283 10369 7655 3690 3111 1528 453 7857 762 310 276 277 258 250 204 174 274 60.7 37.7 33.9 23.8 13.0 11.8 6.5 2.5 18.7 Summation integration partials Number 62 140 179 178 201 186 197 219 1362 48934 10793 8015 4431 5395 3605 1331 376 6511 728 257 262 248 291 260 216 182 265 41.5 25.7 22.2 14.7 14.3 12.2 5.6 2.0 14.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 868 952 6682 2947 7589 7061 3929 SIGMA(IMEAN) 210 217 416 237 458 528 251 NUMBER 151 79 59 63 108 113 110 %age recorded 60 70 80 90 100 FULL IMEAN 8553 7347 21198 5461 6827 7857 SIGMA(IMEAN) 360 307 1389 321 296 361 NUMBER 89 84 96 132 278 282 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 851172 223 44 19 18 6 15 26 25 8 1 0 1 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.2 for PARTIALS 4.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 9 0.018 -0.047 9 0.015 -0.053 0 0.000 0.000 0 0.000 0.000 37 0.007 0.009 37 0.002 -0.005 0 0.000 0.000 0 0.000 0.000 29 -0.002 0.002 43 -0.011 0.015 0 0.000 0.000 0 0.000 0.000 7 0.007 -0.032 6 0.028 0.015 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 2 1632 Reflections written to MTZ file with batch number 135 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 8 0 0 0 0 0 0 0 8 Nhkls 0 0 4 0 0 0 0 0 0 0 4 Rfactor 0.000 0.000 0.059 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.059 SDratio 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.31 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 6 2 0 Nhkl 0 0 0 0 0 3 1 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.055 0.085 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.33 0.23 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 136 Phi 135.00 to 136.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -3 -1 52 -623.1 -471.9 992 893 172130 2314 1.2 0.0 18.9 -33.7 815.3 Background plane gradient too steep 1 -3 -1 59 -410.2 -665.3 1010 914 258487 3455 1.4 0.0 22.7 -31.3 830.9 Background plane gradient too steep 0 -3 -1 -13 -196.7 -859.1 1028 935 -185 61 1.2 0.0 1.1 -28.3 311.6 Background plane gradient too steep -2 -4 -1 21 175.7 -1526.4 1091 971 4568 109 1.2 0.0 -1.1 18.9 242.5 Background plane gradient too steep -3 -5 -1 -26 337.6 -2004.2 1136 987 29477 446 1.2 0.0 -1.6 58.0 998.5 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 6.5 have been rejected as outliers in the determination of the detector error 1607 Spots measured on this image 287 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 147 607 236 196 189 125 54 26 25 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.9 0.8 0.9 0.9 1.2 1.2 1.4 274. 202. 201. 215. 229. 253. 322. 485. 856. 2011. 274. 203. 201. 215. 230. 251. 313. 466. 840. 2011. Maximum Intensity= 497147 Minimum Intensity= -469 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 18 34 27 47 39 51 57 287 90761 10511 13075 8182 3879 3306 1550 397 8844 1275 239 268 248 267 245 211 181 282 61.1 35.8 41.4 30.4 13.8 13.1 7.0 2.1 18.7 Profile fitted partials: Number 60 138 165 183 204 193 176 201 1320 50186 12782 5663 5400 4669 3252 1091 318 6465 739 274 228 260 283 264 213 184 265 44.8 31.1 19.6 15.5 13.7 10.0 4.6 1.7 14.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 18 34 27 47 39 51 57 287 90326 10051 12604 8003 3968 3538 1635 469 8797 1250 248 320 279 265 248 211 181 291 63.4 32.4 31.1 24.4 13.5 13.3 7.1 2.5 16.9 Summation integration partials Number 60 138 165 183 204 193 176 201 1320 50041 12562 5512 5356 4826 3519 1199 380 6498 739 274 228 260 283 264 213 184 265 44.8 30.5 19.3 15.5 14.2 10.8 5.1 2.0 14.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 594 794 2670 4335 5213 4614 7323 SIGMA(IMEAN) 208 200 253 289 362 268 334 NUMBER 158 79 80 50 107 104 89 %age recorded 60 70 80 90 100 FULL IMEAN 6480 8690 12361 9933 9926 8797 SIGMA(IMEAN) 354 474 464 466 393 514 NUMBER 93 89 102 118 251 287 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 871112 250 34 24 11 12 15 31 25 2 2 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.1 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 10 0.012 -0.025 9 -0.021 -0.015 0 0.000 0.000 0 0.000 0.000 32 0.011 0.004 38 0.001 -0.014 0 0.000 0.000 0 0.000 0.000 35 -0.002 0.004 34 0.008 0.015 0 0.000 0.000 0 0.000 0.000 5 -0.024 -0.001 7 -0.002 0.047 0 0.000 0.000 Number of bad spots = 5 Number of spots with rejected peak pixels due to poor profile fit= 2 1593 Reflections written to MTZ file with batch number 136 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 4 2 0 0 0 0 0 16 Nhkls 0 0 5 2 1 0 0 0 0 0 8 Rfactor 0.000 0.000 0.113 0.053 0.034 0.000 0.000 0.000 0.000 0.000 0.058 SDratio 0.00 0.00 0.54 1.15 1.69 0.00 0.00 0.00 0.00 0.00 0.93 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 0 4 4 2 4 Nhkl 1 0 0 0 2 2 1 2 Rfactor 0.034 0.000 0.000 0.000 0.049 0.284 0.074 0.050 SDratio 1.69 0.00 0.00 0.00 0.57 0.56 1.61 0.37 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 137 Phi 136.00 to 137.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -3 -1 -52 -623.2 -472.0 992 893 126536 1712 1.2 0.0 17.4 -33.6 831.8 Background plane gradient too steep 1 -3 -1 -45 -410.3 -665.5 1010 914 130725 1768 1.2 0.0 25.8 -29.6 807.9 Background plane gradient too steep -2 -4 -1 -18 176.0 -1526.7 1091 971 -218 56 1.4 0.0 -1.1 20.6 254.2 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.2 have been rejected as outliers in the determination of the detector error 1557 Spots measured on this image 262 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 100 604 237 227 184 111 63 17 13 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 1.1 0.8 0.9 0.9 0.9 0.9 0.9 1.2 1.5 1.4 259. 198. 202. 218. 230. 257. 329. 481. 798. 2252. 282. 199. 202. 218. 231. 253. 315. 473. 810. 2268. Maximum Intensity= 491353 Minimum Intensity= -522 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 20 37 30 30 34 44 49 262 66859 12945 10705 5720 6096 3837 2036 417 9364 980 268 242 240 266 254 213 174 281 61.2 42.9 39.0 21.6 21.1 14.7 8.5 2.3 21.7 Profile fitted partials: Number 56 113 131 203 202 208 182 200 1295 32730 9818 5845 6543 3244 3156 1369 385 5154 520 242 231 277 266 260 214 184 252 37.6 28.1 20.2 17.6 10.4 10.4 5.7 2.1 13.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 20 37 30 30 34 44 49 262 66380 12494 10239 5509 6193 4073 2180 529 9294 936 279 285 252 281 251 212 172 287 62.8 38.5 30.6 18.7 19.3 14.9 9.0 3.0 20.0 Summation integration partials Number 56 113 131 203 202 208 182 200 1295 32708 9640 5698 6442 3338 3346 1535 474 5189 520 242 231 277 266 260 214 184 252 37.7 27.8 19.8 17.5 10.8 11.1 6.5 2.5 13.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 943 1072 1485 2837 3929 4400 5808 SIGMA(IMEAN) 211 202 211 224 252 274 319 NUMBER 151 72 54 54 111 97 93 %age recorded 60 70 80 90 100 FULL IMEAN 5793 10891 5776 7767 7172 9294 SIGMA(IMEAN) 301 732 322 329 350 405 NUMBER 104 92 103 90 274 262 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 731119 253 40 21 11 5 11 10 13 0 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 13 0.015 -0.031 7 -0.050 -0.024 0 0.000 0.000 0 0.000 0.000 34 0.003 -0.003 30 0.005 -0.012 0 0.000 0.000 0 0.000 0.000 44 0.000 0.001 24 0.019 0.005 0 0.000 0.000 0 0.000 0.000 7 -0.010 0.017 11 -0.006 -0.001 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 1 1547 Reflections written to MTZ file with batch number 137 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 4 2 0 0 0 0 0 8 Nhkls 0 0 1 2 1 0 0 0 0 0 4 Rfactor 0.000 0.000 1.025 0.099 0.050 0.000 0.000 0.000 0.000 0.000 0.089 SDratio 0.00 0.00 1.15 2.28 2.91 0.00 0.00 0.00 0.00 0.00 2.25 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 2 0 0 2 2 Nhkl 1 0 0 1 0 0 1 1 Rfactor 0.050 0.000 0.000 0.124 0.000 0.000 0.070 1.025 SDratio 2.91 0.00 0.00 2.92 0.00 0.00 1.37 1.15 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 138 Phi 137.00 to 138.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 0 0 0 425.1 -386.5 984 996 103 58 1.2 0.6 5.5 7.3 236.0 Background plane gradient too steep -3 0 0 2 637.9 -580.2 1002 1016 -76 74 1.0 0.0 15.7 12.5 485.3 Background plane gradient too steep -3 -4 -1 7 382.7 -1722.5 1110 992 9992 204 1.2 0.0 -1.2 43.4 1184.6 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 1592 Spots measured on this image 296 are fully recorded, 12 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 130 598 236 224 172 118 59 35 20 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.9 0.8 0.9 0.9 0.9 1.0 1.2 1.2 0.0 0. 198. 205. 220. 231. 253. 328. 511. 793. 2913. 0. 199. 205. 221. 232. 251. 317. 505. 771. 2913. Maximum Intensity=1135564 Minimum Intensity= -480 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 15 24 41 37 42 43 44 50 296 80686 23652 13445 6018 4409 4706 1618 332 10227 1153 408 286 247 267 260 207 174 298 51.6 43.0 40.0 20.2 15.3 16.8 7.3 1.9 20.2 Profile fitted partials: Number 63 112 150 195 214 197 188 177 1296 55477 12406 9450 5675 3286 3441 1540 326 7050 812 274 278 268 270 265 219 183 277 42.5 29.3 23.0 15.7 9.8 10.7 5.9 1.7 14.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 15 24 41 37 42 43 44 50 296 80412 23243 12830 5900 4478 4992 1748 367 10156 1128 412 320 259 273 262 206 174 304 52.2 40.5 33.0 18.0 14.4 17.2 7.8 2.1 18.8 Summation integration partials Number 63 112 150 195 214 197 188 177 1296 55337 12211 9185 5616 3467 3663 1668 367 7075 812 274 278 268 270 265 219 183 277 42.4 28.9 22.5 15.7 10.5 11.4 6.4 1.9 14.2 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 696 680 2619 3979 4104 4961 3962 SIGMA(IMEAN) 212 211 247 245 286 285 275 NUMBER 165 75 72 41 116 99 88 %age recorded 60 70 80 90 100 FULL IMEAN 5945 6678 26802 10730 11088 10156 SIGMA(IMEAN) 274 313 1777 424 482 496 NUMBER 100 98 78 112 252 296 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 651142 253 44 22 14 6 14 8 9 12 0 1 1 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.8 for PARTIALS 4.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 12 -0.017 -0.008 6 -0.003 -0.035 0 0.000 0.000 0 0.000 0.000 37 0.007 0.004 36 0.003 -0.007 0 0.000 0.000 0 0.000 0.000 38 0.005 0.014 37 0.002 0.013 0 0.000 0.000 0 0.000 0.000 12 -0.014 0.001 7 -0.015 0.016 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1577 Reflections written to MTZ file with batch number 138 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 5 0 2 0 0 0 0 0 9 Nhkls 0 1 2 0 1 0 0 0 0 0 4 Rfactor 0.000-1.628 0.042 0.000 0.041 0.000 0.000 0.000 0.000 0.000 0.054 SDratio 0.00 0.92 0.49 0.00 2.05 0.00 0.00 0.00 0.00 0.00 1.17 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 2 3 0 0 0 2 Nhkl 0 1 1 1 0 0 0 1 Rfactor 0.000 0.028 0.041 0.058 0.000 0.000 0.000 -1.628 SDratio 0.00 0.54 2.05 0.42 0.00 0.00 0.00 0.92 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 139 Phi 138.00 to 139.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 3 1 13 834.4 278.0 921 1036 275 99 1.0 0.0 -3.5 27.1 862.5 Background plane gradient too steep -3 0 0 0 637.1 -579.3 1002 1016 25621 3133 1.1 9.5 14.8 13.6 485.0 Poor profile fit, gradient too steep -3 -4 -1 41 382.4 -1720.0 1110 992 134236 1815 1.3 0.0 -3.6 43.6 1230.0 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 6 Reflections with a mean PKRATIO (uncorrected for detector error) of 9.2 have been rejected as outliers in the determination of the detector error 1611 Spots measured on this image 305 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 119 604 236 235 187 124 58 33 13 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.9 0.8 0.9 0.9 1.0 1.2 1.9 1.9 0.8 246. 202. 201. 217. 226. 258. 323. 494. 869. 2201. 246. 203. 202. 217. 226. 257. 323. 531. 935. 2126. Maximum Intensity= 352441 Minimum Intensity= -600 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 24 30 43 42 41 58 49 305 47178 11077 11453 6620 6207 4685 1760 319 7586 928 297 275 246 270 260 210 171 279 53.9 32.5 35.9 24.3 21.1 16.7 7.7 1.8 19.6 Profile fitted partials: Number 70 132 160 185 197 204 178 180 1306 39915 9338 8274 4661 3645 3091 1662 369 6067 605 235 264 258 275 259 218 184 262 44.1 26.4 22.1 13.7 10.2 10.4 6.8 2.0 14.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 24 30 43 42 41 58 49 305 47015 10779 11013 6428 6321 4962 1914 400 7578 684 252 294 262 281 264 212 169 267 59.7 35.1 30.5 21.1 19.6 17.2 8.1 2.3 19.2 Summation integration partials Number 70 132 160 185 197 204 178 180 1306 39702 9222 8052 4718 3777 3344 1789 440 6111 605 235 264 258 275 259 218 184 262 43.9 26.3 21.6 14.1 10.7 11.4 7.3 2.4 14.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 696 858 2917 2620 4510 9872 8960 SIGMA(IMEAN) 212 205 255 220 267 519 469 NUMBER 155 77 77 48 107 100 80 %age recorded 60 70 80 90 100 FULL IMEAN 6035 6423 6417 11384 8587 7578 SIGMA(IMEAN) 278 305 288 580 363 340 NUMBER 102 108 96 103 253 305 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 731169 264 33 21 13 8 12 5 4 7 0 2 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 9 -0.018 -0.001 10 -0.005 0.004 0 0.000 0.000 0 0.000 0.000 38 -0.004 -0.017 45 0.003 0.005 0 0.000 0.000 0 0.000 0.000 43 0.003 -0.002 39 -0.013 -0.020 0 0.000 0.000 0 0.000 0.000 9 -0.032 -0.005 2 -0.046 -0.001 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 0 1603 Reflections written to MTZ file with batch number 139 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 2 0 0 0 0 0 6 Nhkls 0 0 1 1 1 0 0 0 0 0 3 Rfactor 0.000 0.000 0.076 0.095 0.004 0.000 0.000 0.000 0.000 0.000 0.036 SDratio 0.00 0.00 0.76 3.11 0.20 0.00 0.00 0.00 0.00 0.00 1.85 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 4 2 0 0 0 0 Nhkl 0 0 2 1 0 0 0 0 Rfactor 0.000 0.000 0.031 0.076 0.000 0.000 0.000 0.000 SDratio 0.00 0.00 2.20 0.76 0.00 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 140 Phi 139.00 to 140.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 3 1 -91 832.6 277.2 921 1035 160360 2159 1.2 0.0 -5.8 26.9 851.8 Background plane gradient too steep -3 -4 -1 41 381.6 -1716.2 1109 991 173215 2330 1.3 0.0 -1.0 43.5 1219.0 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 6 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.3 have been rejected as outliers in the determination of the detector error 1628 Spots measured on this image 295 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 155 598 244 195 196 130 59 27 23 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.9 0.9 0.9 1.0 1.6 2.3 1.7 231. 202. 200. 218. 228. 259. 324. 513. 844. 2041. 231. 202. 201. 219. 229. 257. 317. 531. 990. 2064. Maximum Intensity= 321049 Minimum Intensity= -736 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 22 35 36 36 47 50 57 295 67901 19524 10095 7611 4312 5587 2147 296 8182 1268 487 273 262 265 273 215 176 299 50.0 34.0 30.7 24.8 15.0 18.8 9.2 1.7 17.9 Profile fitted partials: Number 74 150 152 198 215 189 184 171 1333 37674 13103 8414 5687 3102 3742 1165 386 6611 579 284 271 266 266 271 214 182 269 41.1 28.2 20.8 16.3 10.2 10.7 4.9 2.1 14.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 22 35 36 36 47 50 57 295 67661 19132 9714 7428 4312 5859 2330 333 8157 957 361 286 276 272 273 216 175 281 58.9 40.7 26.7 21.9 13.6 18.9 9.9 1.9 18.0 Summation integration partials Number 74 150 152 198 215 189 184 171 1333 37541 12896 8191 5605 3262 4054 1287 438 6636 579 284 271 266 266 271 214 182 269 41.0 27.6 20.3 16.2 10.8 11.8 5.4 2.4 14.6 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 621 998 2650 1872 2563 6010 6548 SIGMA(IMEAN) 208 210 234 236 224 360 310 NUMBER 150 81 65 53 103 117 91 %age recorded 60 70 80 90 100 FULL IMEAN 10226 10679 13943 11375 8114 8157 SIGMA(IMEAN) 435 567 552 434 365 405 NUMBER 91 89 97 120 276 295 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 901166 249 45 26 10 11 14 12 2 2 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.3 for PARTIALS 4.3 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 -0.066 0.015 10 -0.006 0.030 0 0.000 0.000 0 0.000 0.000 33 0.020 -0.017 37 -0.006 -0.012 0 0.000 0.000 0 0.000 0.000 32 -0.003 0.016 34 0.003 -0.013 0 0.000 0.000 0 0.000 0.000 9 -0.018 0.007 12 -0.021 -0.010 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 5 1617 Reflections written to MTZ file with batch number 140 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 4 0 0 0 0 0 0 8 Nhkls 0 0 2 2 0 0 0 0 0 0 4 Rfactor 0.000 0.000 0.178 0.055 0.000 0.000 0.000 0.000 0.000 0.000 0.065 SDratio 0.00 0.00 0.60 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.92 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 2 0 2 0 2 2 Nhkl 0 0 1 0 1 0 1 1 Rfactor 0.000 0.000 0.221 0.000 0.062 0.000 0.049 0.123 SDratio 0.00 0.00 0.82 0.00 1.31 0.00 0.99 0.21 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 141 Phi 140.00 to 141.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 -4 -1 -10 381.8 -1716.4 1109 991 2485 132 1.2 0.0 -2.2 43.2 1211.1 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 5 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1612 Spots measured on this image 275 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 133 640 220 195 188 131 60 27 15 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.9 0.9 1.0 1.2 1.5 1.9 0.0 227. 195. 201. 214. 227. 258. 334. 485. 798. 1914. 227. 195. 202. 216. 228. 257. 337. 496. 873. 1914. Maximum Intensity= 206207 Minimum Intensity= -730 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 10 25 32 33 37 41 37 60 275 70437 21238 11293 7388 5571 3652 1388 309 8241 1224 436 325 257 272 254 205 172 293 45.1 38.0 27.6 24.4 18.5 13.6 6.4 1.8 17.0 Profile fitted partials: Number 69 129 148 186 219 203 203 180 1337 28337 8399 8246 5038 4359 4157 1212 302 5456 464 229 263 255 283 270 214 182 255 35.6 23.5 22.5 16.0 11.8 13.0 5.2 1.6 13.7 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 10 25 32 33 37 41 37 60 275 70337 20884 10836 7262 5679 3886 1546 330 8212 997 378 299 277 281 252 203 174 279 55.2 41.2 27.7 20.7 17.1 13.9 7.2 1.9 17.2 Summation integration partials Number 69 129 148 186 219 203 203 180 1337 28308 8274 8056 4961 4443 4402 1371 348 5492 464 229 263 255 283 270 214 182 255 35.8 23.2 22.1 15.8 12.1 13.8 5.9 1.9 14.0 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 633 797 2730 2484 5073 4771 6158 SIGMA(IMEAN) 204 203 259 225 290 288 306 NUMBER 141 82 61 57 109 106 79 %age recorded 60 70 80 90 100 FULL IMEAN 6189 7861 10089 6676 7459 8212 SIGMA(IMEAN) 299 370 405 297 360 400 NUMBER 86 113 98 121 284 275 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 941153 258 45 20 5 8 13 5 7 2 1 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.1 for PARTIALS 4.9 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.020 0.014 9 -0.016 0.009 0 0.000 0.000 0 0.000 0.000 26 0.026 -0.031 35 -0.003 -0.020 0 0.000 0.000 0 0.000 0.000 35 -0.008 0.018 25 0.000 0.004 0 0.000 0.000 0 0.000 0.000 8 -0.019 -0.023 7 -0.016 -0.027 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 4 1600 Reflections written to MTZ file with batch number 141 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 0 0 2 0 0 0 0 0 2 Nhkls 0 0 0 0 1 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.002 SDratio 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.06 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 2 0 0 Nhkl 0 0 0 0 0 1 0 0 Rfactor 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 142 Phi 141.00 to 142.00 ************************************************ Calculated detector error factor is 0.11 but input value of 0.07 will be used 9 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.8 have been rejected as outliers in the determination of the detector error 1584 Spots measured on this image 311 are fully recorded, 6 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 136 607 223 223 161 125 73 23 13 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.1 1.2 1.6 2.5 2.2 0. 198. 202. 224. 232. 253. 328. 483. 874. 2326. 0. 198. 203. 225. 233. 253. 331. 507. 1036. 2633. Maximum Intensity= 367414 Minimum Intensity= -445 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 28 31 38 43 43 59 53 311 50558 13712 7655 7102 8150 3905 1146 335 7408 1157 421 243 252 317 281 207 172 304 41.8 30.3 28.4 25.3 20.7 11.8 5.1 1.9 16.6 Profile fitted partials: Number 58 101 159 194 211 206 179 165 1273 39971 9412 7833 6276 3625 3288 1191 284 5840 611 247 258 272 274 261 214 181 263 40.9 23.4 21.9 17.5 10.6 11.0 5.1 1.6 13.6 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 28 31 38 43 43 59 53 311 50400 13324 7272 6975 8332 4294 1257 365 7416 727 280 244 270 321 263 205 173 269 61.3 37.7 26.3 21.8 19.4 12.9 5.6 2.1 17.7 Summation integration partials Number 58 101 159 194 211 206 179 165 1273 39845 9234 7635 6194 3761 3493 1318 342 5864 611 247 258 272 274 261 214 181 263 40.9 23.0 21.5 17.4 11.2 11.8 5.7 1.9 13.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 592 1043 2458 1938 3503 4591 5006 SIGMA(IMEAN) 210 214 261 220 255 302 271 NUMBER 166 72 70 53 97 119 76 %age recorded 60 70 80 90 100 FULL IMEAN 4235 6115 14078 15122 8095 7416 SIGMA(IMEAN) 252 289 654 679 328 337 NUMBER 86 103 99 96 236 311 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 821154 251 41 19 11 4 11 3 5 2 0 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.8 for PARTIALS 4.6 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 9 0.006 0.002 8 -0.039 -0.006 0 0.000 0.000 0 0.000 0.000 39 0.017 -0.023 40 -0.036 -0.025 0 0.000 0.000 0 0.000 0.000 33 0.014 0.005 36 0.001 0.017 0 0.000 0.000 0 0.000 0.000 7 -0.016 -0.020 5 0.014 -0.004 0 0.000 0.000 Number of bad spots = 0 Number of spots with rejected peak pixels due to poor profile fit= 4 1578 Reflections written to MTZ file with batch number 142 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 2 2 0 2 2 0 0 0 0 8 Nhkls 0 1 1 0 1 1 0 0 0 0 4 Rfactor 0.000 9.714 0.120 0.000 0.004 0.021 0.000 0.000 0.000 0.000 0.027 SDratio 0.00 0.68 0.86 0.00 0.17 0.88 0.00 0.00 0.00 0.00 0.71 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 0 0 2 0 0 2 0 Nhkl 2 0 0 1 0 0 1 0 Rfactor 0.017 0.000 0.000 0.120 0.000 0.000 9.714 0.000 SDratio 0.63 0.00 0.00 0.86 0.00 0.00 0.68 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 143 Phi 142.00 to 143.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -4 1 0 0 904.7 -497.0 994 10421160164 15370 1.6 0.0 -2.4 48.4 1454.3 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.5 have been rejected as outliers in the determination of the detector error 1621 Spots measured on this image 314 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 131 641 261 201 172 121 55 23 16 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.9 0.9 0.9 1.1 1.4 1.1 1.7 0. 199. 202. 216. 235. 258. 327. 498. 847. 2837. 0. 200. 203. 216. 236. 256. 321. 510. 818. 2894. Maximum Intensity=1160164 Minimum Intensity= -328 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 31 31 32 49 62 51 41 314 120296 12388 11511 7310 8079 4130 1296 368 11952 1756 312 277 247 295 266 207 171 333 53.5 34.5 36.8 25.5 23.3 14.2 5.6 2.1 20.2 Profile fitted partials: Number 60 114 173 189 213 192 195 171 1307 36759 7991 6060 4698 3722 3223 1019 339 5142 565 227 241 257 274 261 211 181 253 43.3 20.3 17.7 14.4 11.3 10.1 4.6 1.8 12.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 31 31 32 49 62 51 41 314 119973 11936 11044 7190 8183 4360 1458 372 11920 1649 273 292 278 316 266 206 173 331 58.9 36.4 32.8 20.8 20.7 14.7 6.3 2.0 19.6 Summation integration partials Number 60 114 173 189 213 192 195 171 1307 36664 7882 5905 4708 3881 3429 1128 403 5190 565 227 241 257 274 261 211 181 253 43.4 20.1 17.3 14.6 11.8 10.9 5.1 2.2 12.7 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 692 1105 2868 4005 2796 5964 4351 SIGMA(IMEAN) 212 206 241 324 233 334 263 NUMBER 145 69 78 63 105 101 81 %age recorded 60 70 80 90 100 FULL IMEAN 3852 8891 5302 6387 9219 11920 SIGMA(IMEAN) 245 378 283 297 479 945 NUMBER 96 108 105 101 255 314 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 811176 251 54 10 13 13 11 5 2 2 0 1 1 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 2.4 for PARTIALS 5.2 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 -0.034 0.014 8 -0.027 0.017 0 0.000 0.000 0 0.000 0.000 41 0.000 0.003 42 -0.002 -0.007 0 0.000 0.000 0 0.000 0.000 40 -0.004 -0.001 45 0.004 -0.005 0 0.000 0.000 0 0.000 0.000 8 -0.018 -0.041 10 -0.020 -0.019 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 4 1612 Reflections written to MTZ file with batch number 143 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 4 0 0 0 0 0 6 Nhkls 0 0 1 0 2 0 0 0 0 0 3 Rfactor 0.000 0.000 0.038 0.000 0.058 0.000 0.000 0.000 0.000 0.000 0.057 SDratio 0.00 0.00 0.14 0.00 3.15 0.00 0.00 0.00 0.00 0.00 2.57 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 2 0 2 0 0 Nhkl 1 0 0 1 0 1 0 0 Rfactor 0.059 0.000 0.000 0.057 0.000 0.038 0.000 0.000 SDratio 3.34 0.00 0.00 2.95 0.00 0.14 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 144 Phi 143.00 to 144.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -4 -1 20 -261.8 -1130.7 1054 929 381 88 1.1 0.0 1.1 -57.7 628.2 Background plane gradient too steep -2 -3 -1 28 222.5 -1243.1 1064 976 6720 142 1.2 0.0 2.7 43.9 460.7 Background plane gradient too steep Calculated detector error factor is 0.08 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.7 have been rejected as outliers in the determination of the detector error 1606 Spots measured on this image 284 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 135 660 237 193 180 111 58 18 11 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 0.9 1.0 1.1 2.8 0.0 265. 198. 200. 224. 227. 260. 326. 500. 864. 2303. 265. 198. 200. 225. 228. 257. 317. 493. 1087. 2303. Maximum Intensity= 225153 Minimum Intensity= -988 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 21 31 36 44 43 51 47 284 36810 12480 8257 10771 5492 3636 877 385 6238 814 388 244 261 274 250 203 174 266 32.9 29.3 29.9 38.2 18.2 14.0 4.1 2.1 17.6 Profile fitted partials: Number 67 123 176 180 213 206 187 170 1322 34485 4931 6469 5964 3194 3984 985 348 5199 542 186 245 273 272 272 211 183 254 37.6 18.9 18.8 16.3 9.8 10.9 4.5 1.8 12.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 21 31 36 44 43 51 47 284 36499 12338 7930 10489 5591 3844 930 423 6206 561 274 250 310 280 253 200 173 255 46.9 34.3 27.0 29.3 17.1 14.4 4.3 2.3 17.0 Summation integration partials Number 67 123 176 180 213 206 187 170 1322 34439 4839 6292 5928 3392 4156 1078 409 5240 542 186 245 273 272 272 211 183 254 37.8 18.6 18.4 16.3 10.4 11.6 4.9 2.2 12.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 593 983 3841 2908 4189 4684 3080 SIGMA(IMEAN) 203 212 289 241 321 268 246 NUMBER 174 90 60 52 100 100 93 %age recorded 60 70 80 90 100 FULL IMEAN 4575 5886 12620 7658 8536 6206 SIGMA(IMEAN) 265 292 546 361 422 303 NUMBER 109 86 91 121 246 284 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 771181 253 35 19 11 6 11 5 6 1 0 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.1 for PARTIALS 5.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.025 -0.018 8 0.016 0.024 0 0.000 0.000 0 0.000 0.000 34 0.014 -0.022 34 0.000 -0.008 0 0.000 0.000 0 0.000 0.000 37 0.006 0.002 36 0.004 -0.006 0 0.000 0.000 0 0.000 0.000 9 -0.013 -0.001 4 -0.002 0.017 0 0.000 0.000 Number of bad spots = 2 Number of spots with rejected peak pixels due to poor profile fit= 3 1594 Reflections written to MTZ file with batch number 144 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 0 0 0 0 0 0 0 4 Nhkls 0 0 2 0 0 0 0 0 0 0 2 Rfactor 0.000 0.000 0.066 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.066 SDratio 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 2 0 0 0 0 2 0 0 Nhkl 1 0 0 0 0 1 0 0 Rfactor 0.105 0.000 0.000 0.000 0.000 0.036 0.000 0.000 SDratio 2.17 0.00 0.00 0.00 0.00 0.21 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1896 Reflections generated: 291 Fully recorded 1605 Partials 158 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1136 174 46 THERE ARE 2029 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 (Q)QOPEN: file opened on unit 4 Status: SCRATCH Logical Name: SPOTOD Filename: native_sars.spotod 1875 Reflections generated: 304 Fully recorded 1571 Partials 215 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1062 168 57 THERE ARE 2007 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 image FILENAME: ../images/original/mpr17_145.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_145.osc Filename: ../images/original/mpr17_145.osc ************************************************ Processing Image 145 Phi 144.00 to 145.00 ************************************************ 1875 Reflections generated: 304 Fully recorded 1571 Partials 215 Overlapped reflections 50 Too wide in phi Number of partials extending over 2 to 4 images 1062 168 57 THERE ARE 2007 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 299 Fulls and partials to be measured Final rms residual: 0.032mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9927 148.90 1.0327 19 1 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0135 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.96 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0150 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.035mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.95 0.9926 148.89 1.0327 17 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0153 20 Fulls to be measured 20 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" Final optimised raster parameters: 19 19 12 5 5 This gives 69 pixels in the peak and 242 in background after rejecting outliers. Note that the number of background pixels rejected on any individual spot may be much smaller than the number rejected here. C. of G. SHIFTS = 0.004 0.003mm Background residual= 0.9 (peak scaled to 255) -0-0-0-0-1-0-0-1-1-1-0-1-0-0-0-0-0-0-0 -0-0-1-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-1-1*1-1-0-0-0-1-0-0-0-1-0-0 -0-0-1-0-0*1-1*1-0*1-1*1-1-1-0-0-0-0-0 -0-0-0-0-1*1*1*1*1*2*1*1*1-1-0-0-1-0-0 -1-0-0-1-1*1*2 3 3 5 2 3*1*1-1-1-1-1-0 -1-0-0-1*1*2 3 6 7 B 7 6 2*1*1-0-1-0-0 -0-1-1-1*1 2 4 B F M F C 5 2*1-1-1-1-0 -0-0-1*1*1 3 6 G O W P H 7 3*1-0-0-1-1 -0-0-0-1*1 3 7 H T Z U I 8 3*1-0-1-0-0 -0-0-1-1*1 2 6 E Q T S F 8 3*1-0-1-1-0 -0-0-0-0*1 2 4 9 I I I 9 5 2*1-0-0-1-0 -0-0-0-1*1*1 3 4 9 9 9 5 3*1-1-1-1-0-0 -0-1-0-0*1*1*2 2 4 3 4 2*2*1-0-1-0-0-0 -0-1-0-0-0-1*1*1*1*1*2*1*1-1-0-0-0-0-0 *0-0-0-0-0-0-0*1-1-1-1-1-1-1-0-0-0-0-0 -0-0-0-0-1-0-0-1-0-0-0-0-1-0-0*0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-1-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 If the peak region is too large, supply two values on the PROFILE TOLERANCE keyword. The first value is used for the centre of the image, and the second for the outermost profiles. See the helpfile for details. Refinement using reflections over entire image Final rms residual: 0.061mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 96.94 0.9928 148.92 1.0330 16 -3 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: -0.10 CCOM: -0.0065 MAX. No. of Active Reflections= 30 1610 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.520337 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.06 0.05 0.03 Reciprocal cell dimensions: 0.019071 0.019071 0.011850 90.00 90.00 60.00 Total number of reflections = 941 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 33 Sum of (RO-RC)/D*)**2 = 0.00032019 Rms Resid = 0.034 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.007 -0.010 -0.003 0.019045 0.011815 Shifts -0.005 0.002 -0.000008 -0.000010 New -0.007 -0.015 -0.002 0.019037 0.011805 S.D. 0.016 0.004 0.000028 0.000038 Mosaic spread Old 0.497 Shifts -0.001 New 0.496 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.055 0.065 0.024 Mosaic spread New 0.496 S.D. 0.006 Reciprocal cell parameters 0.019037 0.019037 0.011805 90.000 90.000 60.000 Real cell parameters 93.520 93.520 130.605 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009767 -0.000532 0.009642 -0.513055 0.263947 0.816763 0.010176 -0.005566 0.006429 0.534555 -0.646246 0.544631 0.012785 0.018197 0.002248 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_146.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_146.osc Filename: ../images/original/mpr17_146.osc ************************************************ Processing Image 146 Phi 145.00 to 146.00 ************************************************ 1916 Reflections generated: 292 Fully recorded 1624 Partials 231 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1109 150 58 THERE ARE 2042 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 275 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.036mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9944 149.17 1.0326 13 -7 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.08 CCOM: 0.0006 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.040mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.21 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0001 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.01 0.9948 149.22 1.0325 13 -8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.07 CCOM: -0.0007 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.003 -0.008mm Background residual= 2.4 (peak scaled to 255) -1-1-1-0-1-1-1-0-1-1-1-1-1-0-1-0-1-0-1 -0-0-0-0-1-1-1-0-0-1-1-1-0-1-1-1-1-0-1 -1-0-0-1-1-0-1-1-1-1-1-1-1-0-1-1-1-0-0 -1-1-1-1-1-1-1-1*2-1-1-1-0-1-1-1-1-1-1 -1-1-1-1-1-1-1*2*2*2-1-1-1-1-1-1-1-1-1 -1-1-1-1-2-2*2 3 4 5 3 3*2-1-1-1-1-1-0 -1-1-0-1-1*2 3 6 8 A 8 7 3-1-1-1-1-0-1 -1-1-1-1*2 3 5 B G L G B 5 2-2-1-1-1-1 -1-1-1-1*2 3 8 G P U Q G 8 3-1-1-1-1-1 -1-1-1-1-2 3 8 I U Z T J 9 4-1-1-1-1-1 -1-1-0-1-1 3 8 G S V S G 8 3*2-1-1-1-1 -1-1-0-1*2 2 6 B J L K C 6 3*2-1-1-1-0 -1-1-0-1-2*2 4 6 A C B 7 3*2*2-1-1-1-1 -0-1-0-1-1-1*2 3 4 4 5 3*2-1-1-1-1-0-1 -0-0-1-1-1-1-1*2*2*2*2-1-1-0-0-0-0-0-0 -1-1-1-1-1-0-1-2-1-1-1-1-1-1-1-1-1-1-0 -0-0-1-1-1-1-1-1-1-0-1-1-1-1-1-1-0-0-1 -0-1-1-1-1-1-1-1-1-1-1-1-1-0-0-0-0-1-1 -1-1-1-1-0-0-1-1-1-1-1-0-1-1-0-0-1-0-0 Refinement using reflections over entire image Final rms residual: 0.047mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 96.98 0.9949 149.23 1.0331 14 -5 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: -0.05 CCOM: 0.0085 MAX. No. of Active Reflections= 32 1633 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.520617 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.05 0.07 0.02 Reciprocal cell dimensions: 0.019037 0.019037 0.011805 90.00 90.00 60.00 Total number of reflections = 982 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.11 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00035980 Rms Resid = 0.035 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.008 -0.018 -0.012 0.018999 0.011753 Shifts 0.000 0.000 0.000000 0.000000 New 0.008 -0.018 -0.012 0.018998 0.011753 S.D. 0.016 0.003 0.000028 0.000038 Mosaic spread Old 0.503 Shifts 0.000 New 0.503 S.D. 0.006 Refined Orientation Angles PHIX PHIY PHIZ 0.037 0.075 0.012 Mosaic spread New 0.503 S.D. 0.006 Reciprocal cell parameters 0.018998 0.018998 0.011753 90.000 90.000 60.000 Real cell parameters 93.709 93.709 131.186 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009747 -0.000531 0.009599 -0.513055 0.263947 0.816763 0.010156 -0.005555 0.006401 0.534555 -0.646246 0.544631 0.012759 0.018160 0.002238 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_147.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_147.osc Filename: ../images/original/mpr17_147.osc ************************************************ Processing Image 147 Phi 146.00 to 147.00 ************************************************ 1933 Reflections generated: 261 Fully recorded 1672 Partials 249 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1124 160 61 THERE ARE 2064 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 300 Fulls and partials to be measured Final rms residual: 0.036mm; Weighted residual 0.1 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.02 0.9967 149.51 1.0324 14 0 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0177 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.039mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0325 13 1 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0138 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.00 0.9970 149.55 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0144 14 Fulls to be measured 14 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.010 0.006mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0*0-0-0-0*0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0*1*1*1*1*2*1*1*1-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 4 3 2*1*1-1-0-0-0-0 -0-0-0-1*1*1 2 5 7 A 7 6 2*1-1-0-0-0-1 -0-0-0-1*1 2 4 A E L F C 4 2*1-0-0-0-0 -0-0-0-1*1 2 6 E N W P H 7 3*1-0-0-0-0 -0-0-0*1*1 2 6 G R Z T J 8 3*1-0-0-0-0 -0-0-0-0*1 2 5 D O T Q F 7 2*1-0-0-0-0 -0-0-1-0*1 2 4 8 F H H 9 5 1*1-1-0-0-0 -0-0-0-0*1*1 2 4 8 7 8 4 2*1-0-0-0-0-0 -0-0-0-0-1-1*1 2 3 3 3 2*1*1-1-0-0-0-0 -0-0-0-0-1-1*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1-1-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.054mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.00 0.9976 149.65 1.0325 17 -4 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: -0.09 CCOM: -0.0146 MAX. No. of Active Reflections= 31 1631 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.521366 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.07 0.01 Reciprocal cell dimensions: 0.018998 0.018998 0.011753 90.00 90.00 60.00 Total number of reflections = 969 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 56 Sum of (RO-RC)/D*)**2 = 0.00024736 Rms Resid = 0.030 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.015 -0.018 -0.004 0.018963 0.011705 Shifts 0.009 0.000 0.000017 0.000023 New -0.015 -0.009 -0.004 0.018980 0.011728 S.D. 0.015 0.002 0.000026 0.000035 Mosaic spread Old 0.500 Shifts -0.001 New 0.499 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.044 0.090 0.008 Mosaic spread New 0.499 S.D. 0.005 Reciprocal cell parameters 0.018980 0.018980 0.011728 90.000 90.000 60.000 Real cell parameters 93.802 93.802 131.461 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009738 -0.000530 0.009579 -0.513055 0.263947 0.816763 0.010146 -0.005549 0.006388 0.534555 -0.646246 0.544631 0.012746 0.018142 0.002234 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_148.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_148.osc Filename: ../images/original/mpr17_148.osc ************************************************ Processing Image 148 Phi 147.00 to 148.00 ************************************************ 1925 Reflections generated: 290 Fully recorded 1635 Partials 272 Overlapped reflections 54 Too wide in phi Number of partials extending over 2 to 4 images 1076 153 53 THERE ARE 2053 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 305 Fulls and partials to be measured Final rms residual: 0.059mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9981 149.72 1.0324 8 2 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0094 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.05 CCOM: 0.0118 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.061mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 6 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0126 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.04 0.9981 149.72 1.0324 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.06 CCOM: 0.0132 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0144 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0144 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0144 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0144 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0144 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.060mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.05 0.9982 149.72 1.0323 5 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.05 CCOM: 0.0144 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.003 0.004mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*2*2*2*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 4 4 3 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 3 5 9 9 8 4 2*1-0-0-0-0-0 -0-0-0-0*1 2 5 A H I H 9 4 1*1-0-0-0-0 -0-0-0*1*1 2 7 F Q T Q F 6 2*1-0-0-0-0 -0-0-0-0*1 2 7 I V Z U H 8 2*1-0-0-0-0 -0-0*0*1*1 2 6 G Q W P F 6 2*1-0-0-0-0 -0-0-0*1*1 1 4 A G L F A 3 1-0-0-0-0-0 -0-0-0-0*1*1 2 5 7 A 7 5 2*1-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 3 2 2*1*0-0-0-0-0-0 -0-0-0-0-0-0-0*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*0*1-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.077mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 97.04 0.9986 149.79 1.0326 9 0 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.05 CCOM: 0.0052 MAX. No. of Active Reflections= 29 1599 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.521668 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.09 0.01 Reciprocal cell dimensions: 0.018980 0.018980 0.011728 90.00 90.00 60.00 Total number of reflections = 966 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00024217 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old 0.005 -0.020 -0.015 0.018936 0.011672 Shifts -0.001 0.000 -0.000001 -0.000001 New 0.005 -0.021 -0.016 0.018936 0.011671 S.D. 0.015 0.003 0.000026 0.000035 Mosaic spread Old 0.501 Shifts 0.000 New 0.501 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.028 0.105 -0.008 Mosaic spread New 0.501 S.D. 0.005 Reciprocal cell parameters 0.018936 0.018936 0.011671 90.000 90.000 60.000 Real cell parameters 94.019 94.019 132.108 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009715 -0.000529 0.009532 -0.513055 0.263947 0.816763 0.010122 -0.005537 0.006356 0.534555 -0.646246 0.544631 0.012717 0.018100 0.002223 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_149.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_149.osc Filename: ../images/original/mpr17_149.osc ************************************************ Processing Image 149 Phi 148.00 to 149.00 ************************************************ 1943 Reflections generated: 297 Fully recorded 1646 Partials 200 Overlapped reflections 48 Too wide in phi Number of partials extending over 2 to 4 images 1134 173 65 THERE ARE 2080 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 302 Fulls and partials to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 1.0003 150.04 1.0322 15 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.11 CCOM: -0.0124 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.048mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 1.0004 150.06 1.0324 18 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0080 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.049mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.98 1.0005 150.07 1.0325 18 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0074 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 96.99 1.0005 150.08 1.0324 17 14 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.12 CCOM: -0.0085 15 Fulls to be measured 15 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.001 0.004mm Background residual= 1.5 (peak scaled to 255) -0-0-0-1-1-1-1-1-0-0-1-1-0-1-0-0-0-0-0 -1-1-1-1-0-1-0-1-0-0-1-1-1-1-0-0-1-0-1 -0-1-1-1-1-0-0-1-1-1-1-1-1-0-1-1-0-0*0 -0-0-1-1-1-1-1-1-1-1-1-1-1-1-1-1-1-0-0 -0-1-1-1-1*1*1*2*2*2*2*1-1-1-1-1-0-1-0 -0-0-1-1-1*1*2 3 4 4 4 2*1-1-1*1-1-1-0 -0-0-1-1-1*2 3 6 A A 9 5 2*2-1-1-1-1-1 -0-1-1-1*1 2 5 B I L I B 5 2*1-1-1-0-1 -0-1-1-1*1 3 7 G Q V R H 8 3*1-1-1-0-0 -1-1-1-1*1 3 8 I T Z U J 9 3*2-1-1-1-0 -1-0-1*1*1 3 7 G P V P G 8 3*2-1-1-1-0 -0-1-1-1*1 2 5 A G L H B 5 2*1-1-1-1-0 -0-1-1-0*1*1 3 5 9 B 9 5 3*2*1-1-0-1-0 -0-1-0-1-1*1*2 3 4 4 3 2*2*1-1-1-0-0-0 -1-1-0-1-1-1*1*2*1*2*1*1-1-1-0-0-0-0-0 -1-1-0-0-1-1-1-1-1-1*1-1-1-0-0-0-0-0-0 -0-1-0-1-0-0-1-1*1-1-1-1-1-0-0-1-0-0-0 -1-1-0-1-0-0-1-1-0-1-1-1-1-0-0-0-1-0-0 -1-1-0-0-0-1-0-0-0-0-0-0-1-1-0-1-0-0-0 Refinement using reflections over entire image Final rms residual: 0.067mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.41 97.02 1.0018 150.28 1.0323 15 2 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: -0.09 CCOM: -0.0035 MAX. No. of Active Reflections= 31 1695 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.522111 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.03 0.11 -0.01 Reciprocal cell dimensions: 0.018936 0.018936 0.011671 90.00 90.00 60.00 Total number of reflections = 925 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 48 Sum of (RO-RC)/D*)**2 = 0.00021502 Rms Resid = 0.028 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.003 0.008 -0.008 0.018938 0.011674 Shifts 0.002 0.000 0.000004 0.000005 New -0.003 0.010 -0.007 0.018942 0.011679 S.D. 0.015 0.003 0.000026 0.000035 Mosaic spread Old 0.500 Shifts 0.000 New 0.499 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.037 0.099 -0.015 Mosaic spread New 0.499 S.D. 0.005 Reciprocal cell parameters 0.018942 0.018942 0.011679 90.000 90.000 60.000 Real cell parameters 93.990 93.990 132.013 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009718 -0.000529 0.009539 -0.513055 0.263947 0.816763 0.010125 -0.005538 0.006361 0.534555 -0.646246 0.544631 0.012721 0.018106 0.002224 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_150.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_150.osc Filename: ../images/original/mpr17_150.osc ************************************************ Processing Image 150 Phi 149.00 to 150.00 ************************************************ 1910 Reflections generated: 300 Fully recorded 1610 Partials 216 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1096 161 60 THERE ARE 2057 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 294 Fulls and partials to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.03 1.0008 150.12 1.0321 8 8 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.09 CCOM: -0.0031 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0010 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 97.02 1.0005 150.08 1.0322 7 6 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0009 16 Fulls to be measured 16 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.006 -0.006mm Background residual= 1.3 (peak scaled to 255) -1-1-1-1-1-0-1-0-1-0-1-1-1-1-1-0-1-0-0 -1-1-1-1-1-0-1-0-1-1-1-1-1-0-1-0-0-0-0 -1-1-1-1-0-0-1-1-1-1-1-1-1-1-1-1-1-0-0 -1-0-1-0-1-0-1-1-1-1-1-1-1-0-0-1-0-0-0 -1-1-1-1-1-1*1*1*2*2*2*1-1-0-1-0-1-0-0 -1-1-1-1-1-1*2 2 4 4 4 2*1-1-1-1-0-0-0 -1-1-1-1-1*1 3 5 9 9 9 5 3*1-1-1-1-0-0 -1-0-1-1*1 2 5 9 H H H 9 5 2*1-1-1-1-0 -1-0-1*1*1 3 8 F Q S P E 7 3*1-1-1-1-1 -1-0-1-1*1 3 8 I U Z S H 7 3*1-1-1-1-1 -1-0-1-1*1 3 7 H Q W P F 6 3*1-1-1-1-1 -1-1-1-1-1 2 5 C I M H A 4 2-1-1-0-0-1 -1-1-1-1-1*1 3 7 A B 9 5 2*1-0-0-0-0-0 -1-0-1-1-1-1*2 3 4 4 4 2*1-1-0-0-0-1-1 -1-1-0-1-1-1-1*1*1*2*1*1-1-1-0-0-0-0-0 -1-0-0-0-0-0-1-1-1-1*1-1-1-0-0-0-0-0-0 -0-1-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-1-1-0-0-0-0-1-0-1-0-0-0-0 -0-1-1-0*0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.057mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.40 96.98 1.0010 150.15 1.0325 17 -4 Refined Fiducial constants (mm and degrees) CCX: -0.08 CCY: -0.10 CCOM: -0.0082 MAX. No. of Active Reflections= 29 1643 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.522345 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.04 0.10 -0.02 Reciprocal cell dimensions: 0.018942 0.018942 0.011679 90.00 90.00 60.00 Total number of reflections = 934 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 44 Sum of (RO-RC)/D*)**2 = 0.00026239 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.008 0.012 -0.009 0.018970 0.011716 Shifts 0.003 0.001 0.000002 0.000003 New -0.008 0.014 -0.008 0.018972 0.011719 S.D. 0.015 0.004 0.000027 0.000036 Mosaic spread Old 0.505 Shifts -0.003 New 0.502 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.051 0.091 -0.023 Mosaic spread New 0.502 S.D. 0.005 Reciprocal cell parameters 0.018972 0.018972 0.011719 90.000 90.000 60.000 Real cell parameters 93.842 93.842 131.566 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009733 -0.000530 0.009572 -0.513055 0.263947 0.816763 0.010141 -0.005547 0.006382 0.534555 -0.646247 0.544631 0.012741 0.018135 0.002232 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_151.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_151.osc Filename: ../images/original/mpr17_151.osc ************************************************ Processing Image 151 Phi 150.00 to 151.00 ************************************************ 1916 Reflections generated: 302 Fully recorded 1614 Partials 234 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1086 151 63 THERE ARE 2056 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 288 Fulls and partials to be measured 2 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9991 149.86 1.0325 13 8 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.10 CCOM: -0.0081 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.041mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.98 0.9987 149.80 1.0325 12 4 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0100 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.81 1.0324 12 2 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0085 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.042mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.43 96.99 0.9987 149.80 1.0324 12 3 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.11 CCOM: -0.0089 17 Fulls to be measured 17 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = -0.008 0.010mm Background residual= 1.6 (peak scaled to 255) -1-1-0-0-1-0-1-1-1-1-1-1-1-0-0-1-0-1-0 -0-0-0-1-1-0-1-1-1-0-0-1-0-1-1-1-1-1-1 -0-1-1-1-1-1-0-0-1-1-1-1-1-1-1-1-1-1-0 -0-1-1-0-1-1-1-1*2-1*1-1-1-1-0-1-1-0-0 -0-1-0-1-0-1*2*2*2*2*2*2*1-1*1-0-0-0-0 -1-1-1-0-1*1*2 3 4 5 4 3*2*1-1-1-1-1-0 -1-1-1-1-1*2 3 7 A C A 6 3*1-1-1-1-1-0 -1-1-1-1*1 3 6 C J M J C 5 2*1-1-1-1-0 -0-1-1-1*2 3 8 H S W S H 7 3*2-1-1-1-0 -1-1-1-1*2 4 9 K X Z U I 8 3-1-1*1-0-0 -1-1-1-1*2 3 8 H S U Q F 7 3*1-1-0-1-1 -1-1-1-1*1 2 5 B I K H 9 5 1-1-1-1-1-0 -0-1-1-1*1*2 3 6 9 A 8 5 2*1-1-0-1-0-1 -1-1-1-1-1-1*2 2 4 4 3 2*2-1-1-0-0-0-0 -0-1-1-0-1-1-1-1*2*2*2-1-1-1-1-1-0-0-1 -0-1-1-1-1-0-1*1-1-1-1-0-1-0-1-0-0-0-0 -1-1-1-1-1-1-0-0-1-0-0-0-1-0-1-0-0-1-0 -1-0-0-1-0-1-1-1-1-1*0-1-1-0-0-0-0-0-0 -0-1-1-0-0-1-1-0-1-1-0-0-0-1-0-0-1-0-0 Refinement using reflections over entire image Final rms residual: 0.056mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.40 96.95 0.9992 149.88 1.0328 18 -1 Refined Fiducial constants (mm and degrees) CCX: -0.08 CCY: -0.11 CCOM: -0.0138 MAX. No. of Active Reflections= 30 1625 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.522860 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.05 0.09 -0.02 Reciprocal cell dimensions: 0.018972 0.018972 0.011719 90.00 90.00 60.00 Total number of reflections = 951 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 40 Sum of (RO-RC)/D*)**2 = 0.00027627 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.014 0.001 -0.010 0.018968 0.011714 Shifts 0.002 0.001 0.000004 0.000005 New -0.014 0.003 -0.009 0.018972 0.011718 S.D. 0.015 0.006 0.000026 0.000035 Mosaic spread Old 0.502 Shifts -0.002 New 0.500 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.064 0.095 -0.032 Mosaic spread New 0.500 S.D. 0.005 Reciprocal cell parameters 0.018972 0.018972 0.011718 90.000 90.000 60.000 Real cell parameters 93.840 93.840 131.571 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009734 -0.000530 0.009571 -0.513055 0.263947 0.816763 0.010142 -0.005547 0.006382 0.534555 -0.646247 0.544631 0.012741 0.018135 0.002232 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_152.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_152.osc Filename: ../images/original/mpr17_152.osc ************************************************ Processing Image 152 Phi 151.00 to 152.00 ************************************************ 1926 Reflections generated: 312 Fully recorded 1614 Partials 260 Overlapped reflections 52 Too wide in phi Number of partials extending over 2 to 4 images 1075 149 60 THERE ARE 2045 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 287 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.01 0.9989 149.83 1.0323 13 2 Refined Fiducial constants (mm and degrees) CCX: -0.04 CCY: -0.10 CCOM: -0.0197 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9987 149.80 1.0324 13 4 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0197 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 97.00 0.9986 149.78 1.0324 14 5 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.10 CCOM: -0.0188 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.004 0.006mm Background residual= 0.7 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0*0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0*1*1*1 2 3 3 3 2*1*1-0-0-0-0-0 -0-0-0-0*1*1 2 5 8 9 8 5 2*1-0-0-0-0-0 -0-0-0-0*1 2 4 9 G K H A 4 2*1-0-0-0-0 -0-0-0-0*1 2 6 F P V Q G 6 2*1-0-0-0-0 -0-0-0-0*1 2 7 H T Z T J 8 2*1-0-0-0-0 *1-0-0-0*1 2 5 E P T P F 6 2*1*0-0-0-0 -0-0-0-0*1 1 4 8 G I G 9 4 1*1-0-0-0-0 -0-0-0-0-0*1 2 4 7 8 8 4 2*1*1*1-0-0-0 -0-0-0-0-0*1*1 2 3 3 3 1*1-0-0-0-0-0-0 -0-0-0-0-0*0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*1*0*1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0*0*0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.064mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.41 96.98 0.9993 149.90 1.0326 18 -2 Refined Fiducial constants (mm and degrees) CCX: -0.06 CCY: -0.11 CCOM: -0.0226 MAX. No. of Active Reflections= 31 1614 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523121 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.06 0.10 -0.03 Reciprocal cell dimensions: 0.018972 0.018972 0.011718 90.00 90.00 60.00 Total number of reflections = 967 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 41 Sum of (RO-RC)/D*)**2 = 0.00028446 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.023 0.017 0.000 0.018990 0.011744 Shifts -0.001 -0.001 0.000000 -0.000001 New -0.023 0.016 0.000 0.018990 0.011744 S.D. 0.015 0.007 0.000026 0.000035 Mosaic spread Old 0.500 Shifts -0.002 New 0.498 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.092 0.093 -0.032 Mosaic spread New 0.498 S.D. 0.005 Reciprocal cell parameters 0.018990 0.018990 0.011744 90.000 90.000 60.000 Real cell parameters 93.751 93.751 131.286 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009743 -0.000531 0.009592 -0.513055 0.263947 0.816763 0.010151 -0.005552 0.006396 0.534555 -0.646247 0.544631 0.012753 0.018152 0.002237 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_153.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_153.osc Filename: ../images/original/mpr17_153.osc ************************************************ Processing Image 153 Phi 152.00 to 153.00 ************************************************ 1913 Reflections generated: 282 Fully recorded 1631 Partials 254 Overlapped reflections 51 Too wide in phi Number of partials extending over 2 to 4 images 1095 162 51 THERE ARE 2040 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 301 Fulls and partials to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.00 0.9980 149.70 1.0326 4 7 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0055 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.049mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.00 0.9978 149.67 1.0326 1 3 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0011 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.050mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9979 149.69 1.0324 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0026 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.051mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 97.02 0.9980 149.70 1.0323 1 0 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.08 CCOM: 0.0024 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.011 -0.015mm Background residual= 0.8 (peak scaled to 255) -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0*1-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1-1*1-0-0-0-0-0-0 -0-0-0-0-1*1*1 2 3 3 3 1*1-0-0-0-0-0-0 -0-0-0-0-1*1 2 4 7 8 8 4 2*1-0-0-0-0-0 -0-0-0-0*1 1 4 8 E H G A 5 2*1-0-0-0-0 -0-0-0-1*1 2 5 D M T Q G 8 2*1-0-0-0-0 -0-0-1*1*1 2 6 G R Z U J 9 3*1-0-0-0-0 -0-0-0-1*1 2 6 F P X S I 7 3*1-1-0-0-0 -0-0-1-0*1 2 4 A H M I C 5 2*1-0-0-0-0 -0-0-0-0*1*1 3 5 9 B 9 5 2*1-0-0-0-0-0 -0-0-0-0*1*1*1 2 4 4 4 2*1*1*1-0-0-0-0 -0-0-0-1-0*1-1*1*1*1*1*1-1-0-0-0-0-0-0 -0-0-0-0*1*1-0-1-1*1-1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.057mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 96.99 0.9983 149.75 1.0326 11 -6 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.09 CCOM: -0.0016 MAX. No. of Active Reflections= 32 1608 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523103 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.09 0.09 -0.03 Reciprocal cell dimensions: 0.018990 0.018990 0.011744 90.00 90.00 60.00 Total number of reflections = 945 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.10 deg. Number of reflections rejected: 38 Sum of (RO-RC)/D*)**2 = 0.00027802 Rms Resid = 0.032 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.002 -0.010 -0.006 0.018977 0.011725 Shifts 0.002 0.001 0.000003 0.000004 New -0.002 -0.009 -0.005 0.018980 0.011729 S.D. 0.014 0.008 0.000024 0.000033 Mosaic spread Old 0.506 Shifts 0.000 New 0.506 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.089 0.101 -0.038 Mosaic spread New 0.506 S.D. 0.005 Reciprocal cell parameters 0.018980 0.018980 0.011729 90.000 90.000 60.000 Real cell parameters 93.799 93.799 131.451 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009738 -0.000530 0.009580 -0.513055 0.263947 0.816763 0.010146 -0.005550 0.006388 0.534555 -0.646247 0.544632 0.012747 0.018143 0.002234 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_154.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_154.osc Filename: ../images/original/mpr17_154.osc ************************************************ Processing Image 154 Phi 153.00 to 154.00 ************************************************ 1947 Reflections generated: 285 Fully recorded 1662 Partials 262 Overlapped reflections 57 Too wide in phi Number of partials extending over 2 to 4 images 1090 178 53 THERE ARE 2086 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 304 Fulls and partials to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.45 97.01 0.9978 149.68 1.0324 2 9 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0031 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 17 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0026 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.046mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.46 96.97 0.9974 149.61 1.0328 0 19 Refined Fiducial constants (mm and degrees) CCX: -0.02 CCY: -0.09 CCOM: -0.0023 18 Fulls to be measured 18 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.035 0.022mm Background residual= 0.7 (peak scaled to 255) -0-0-0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0*0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0*1-0*1-0*1-0-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1*1-0-0-0-0-0-0 -0-0-0-0-0*1*1 2 3 4 3 3*1*1*1-0-0-0-0 -0-0-0-0*1*1 2 5 7 B 8 8 3*2*1-0-0-0-0 -0-0-0-0*1 1 4 9 G N K G 6 3*1-0*1-0-0 -0-0*1*1*1 2 5 D O X W O B 4*1-0-0-0-0 -0-0-0-0*1 2 5 E Q Z Z P D 4*1-0-0-0-0 -0-0-0-0*1 2 5 B M R S I A 3*1-0-0-0-0 -0-0-0-0*1 1 3 6 D F G A 5 2*1-0-0-0-0 -0-0-0-0-0*1 2 3 5 6 7 4 2*1-0-0-0-0-0 -0-0-0-0*1*1*1 1 2 2 2 1*1-0-0-0-0-0-0 -0-0-0-0-0-0*1*1*1*1*1*1-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Refinement using reflections over entire image Final rms residual: 0.057mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.42 96.95 0.9982 149.73 1.0331 4 2 Refined Fiducial constants (mm and degrees) CCX: -0.05 CCY: -0.09 CCOM: -0.0101 MAX. No. of Active Reflections= 35 1628 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.523927 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.09 0.10 -0.04 Reciprocal cell dimensions: 0.018980 0.018980 0.011729 90.00 90.00 60.00 Total number of reflections = 938 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 42 Sum of (RO-RC)/D*)**2 = 0.00025915 Rms Resid = 0.031 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.010 0.015 0.001 0.019005 0.011763 Shifts -0.001 -0.001 -0.000002 -0.000003 New -0.010 0.013 -0.001 0.019003 0.011760 S.D. 0.013 0.008 0.000023 0.000031 Mosaic spread Old 0.506 Shifts -0.001 New 0.504 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.104 0.094 -0.039 Mosaic spread New 0.504 S.D. 0.005 Reciprocal cell parameters 0.019003 0.019003 0.011760 90.000 90.000 60.000 Real cell parameters 93.685 93.685 131.107 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009750 -0.000531 0.009605 -0.513055 0.263947 0.816763 0.010158 -0.005556 0.006405 0.534555 -0.646246 0.544632 0.012762 0.018165 0.002240 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 image FILENAME: ../images/original/mpr17_155.osc (Q)QOPEN: file opened on unit 5 Status: READONLY Logical Name: ../images/original/mpr17_155.osc Filename: ../images/original/mpr17_155.osc ************************************************ Processing Image 155 Phi 154.00 to 155.00 ************************************************ 1945 Reflections generated: 296 Fully recorded 1649 Partials 254 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1083 179 57 THERE ARE 2082 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 Refinement cycle 1 308 Fulls and partials to be measured 1 reflections rejected because the gradient/background is greater then 0.030 Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.92 0.9965 149.47 1.0329 5 19 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.13 CCOM: -0.0012 Refinement cycle 2 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.93 0.9964 149.45 1.0326 4 16 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0060 Refinement cycle 3 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.045mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0326 2 13 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0086 Refinement cycle 4 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.044mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0326 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0107 Refinement cycle 5 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0325 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0108 Refinement cycle 6 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0325 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0108 Refinement cycle 7 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0325 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0108 Refinement cycle 8 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0325 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0108 Refinement cycle 9 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0325 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0108 Refinement cycle 10 Repeating refinement using the same list of 60 reflections 60 Spots to be measured Final rms residual: 0.043mm; Weighted residual 0.2 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.44 96.94 0.9964 149.46 1.0325 2 12 Refined Fiducial constants (mm and degrees) CCX: -0.03 CCY: -0.14 CCOM: 0.0108 12 Fulls to be measured 12 Reflections included in AVERAGE SPOT PROFILE Average spot profile for central region. Rejected background pixels flagged by "*", true background by "-" C. of G. SHIFTS = 0.017 0.020mm Background residual= 1.9 (peak scaled to 255) -0-0-1-1-1-1-1-1-0-1-1-0-1-0-1-0-1-0-1 -1-0-1-1-0-0-1-0-1-1-0-1-1-1-1-0-1-1-0 -1-1-1-1-1-1-1-1-1-1-1-1-0-1-1-1-1*0-0 -1-1-1-1-1-1-1-1-1*2-1*1-1-1-1-1-0-1-1 -1-1-1-1-1-1*2*2*2*3*2*2-1-1-1-1-0-1-1 -0-1-1-1-1-1*2 4 5 6 5 4*2*2*1-1-1-0-0 -1-1-1-1-1*2 4 7 A E A 9 3*2-1-1-1-0-0 -1-1-1-1*2 3 6 C I N K G 7 3*2-1-0-0-0 -1-1-1-1*1 3 8 H Q Y U L A 4*2-1-1-1-0 -1-1-1*1*2 3 8 H U Z X N C 5*2-1-1-1-1 -1-0-1-1-1 3 7 D P S S I A 4*2-1*1-1-1 -0-0-1*1*2 2 4 9 G H J B 6 2*1-1-1-1-0 -1-0-1-1-1*2 2 5 8 9 9 5 3*2-1-0-1-1-0 -1-0-0-1-1*1*2 2 3 3 4 3*2-1-1-0-1-0-0 -1-1-1-1-1-1*1*2*2*2*2*1-1-1-0-1-1-0-1 -1-1-1-0-0-1-1-1-1-1-1*1-1-1-0-1-0-1-1 -1-1-1-0-0-0-1-1-1-0-1-1-1-1-1-1-1-0-0 -1-1-1-0-1-0-1-0-1-0-1-1-1*0-1-0-1-0-0 -0-1-1-0-1-1-0-0-0-0-1-1-1-1-0-0-1-1-1 Refinement using reflections over entire image Final rms residual: 0.064mm; Weighted residual 0.3 XCEN YCEN XTOFRA XTOFD YSCALE TILT TWIST 99.41 96.91 0.9969 149.54 1.0330 6 1 Refined Fiducial constants (mm and degrees) CCX: -0.07 CCY: -0.13 CCOM: -0.0055 MAX. No. of Active Reflections= 31 1638 Reflections written to scratch file for integration Post refinement No. of refined cell parameters 2 No. of refined cell angles 0 Conventional source geometry Effective mosaic spread(DEG) 0.524498 Horizontal beam diverg (DEG) 0.000000 Vertical beam diverg (DEG) 0.000000 Spectral dispersion 0.002500 Initial orientation angles (DEG): 0.10 0.09 -0.04 Reciprocal cell dimensions: 0.019003 0.019003 0.011760 90.00 90.00 60.00 Total number of reflections = 943 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PARAMETER REFINEMENT PASS 2 Reflections rejected if angular error > 0.09 deg. Number of reflections rejected: 54 Sum of (RO-RC)/D*)**2 = 0.00022026 Rms Resid = 0.029 degrees PSIX PSIY PSIZ Refined reciprocal cell parameters Old -0.005 0.008 -0.005 0.019018 0.011776 Shifts 0.003 0.002 0.000005 0.000007 New -0.005 0.012 -0.003 0.019023 0.011783 S.D. 0.012 0.008 0.000020 0.000027 Mosaic spread Old 0.497 Shifts -0.002 New 0.495 S.D. 0.005 Refined Orientation Angles PHIX PHIY PHIZ 0.114 0.085 -0.042 Mosaic spread New 0.495 S.D. 0.005 Reciprocal cell parameters 0.019023 0.019023 0.011783 90.000 90.000 60.000 Real cell parameters 93.588 93.588 130.853 90.000 90.000 120.000 Orientation Matrix [A] or [UB] Matrix [U] -0.009760 -0.000532 0.009624 -0.513055 0.263947 0.816763 0.010169 -0.005562 0.006417 0.534555 -0.646247 0.544632 0.012775 0.018184 0.002244 0.671584 0.716029 0.190460 Smoothed value for refined mosaic spread (including safety factor): 0.52 Only 0 of the 60 reflections used in CENTRS refinement located in new generate file 0 of these are fully recorded 1895 Reflections generated: 303 Fully recorded 1592 Partials 222 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1071 164 57 THERE ARE 2019 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 ************************************************ Integrating Image 145 Phi 144.00 to 145.00 ************************************************ Statistics on the standard PROFILES (before averaging) BOX XMIN XMAX YMIN YMAX NX NY RMSBG DELX DELY NO A B C DEVMAX NBGREJ NOVER NWK CORRLN 1 6 63 6 63 21 21 4.6 -0.034 -0.028 551 2.90 3.18 2160.7 14.6 0 1 418 0.913 2 6 63 63 136 21 19 2.5 0.045 -0.012 1035 0.40 -0.11 2163.2 9.9 0 1 471 0.985 3 6 63 136 193 21 21 4.4 0.002 -0.014 608 2.58 -2.38 2315.8 13.1 0 3 406 0.967 4 63 136 6 63 19 21 2.8 -0.004 0.009 1968 -0.06 -0.66 2137.7 12.2 0 3 720 0.956 5 63 136 63 136 19 19 1.0 0.036 0.003 1830 0.51 0.33 1666.3 8.1 0 95 345 1.000 6 63 136 136 193 19 21 3.0 0.005 -0.001 2542 -0.40 0.65 2260.9 9.8 0 1 845 0.976 7 136 193 6 63 21 21 5.2 -0.003 -0.025 698 -2.58 2.11 2113.2 13.6 0 0 489 0.922 8 136 193 63 136 21 19 2.5 0.007 0.006 1157 0.61 0.08 2175.1 11.0 0 1 661 0.965 9 136 193 136 193 21 21 4.4 0.011 0.054 786 -2.91 -1.98 2193.9 14.4 0 0 607 0.913 In the following profiles, background pixels are indictated by a "-" sign and rejected background pixels (due to overlap by a neighbouring spot) are indicated by a "*". Pixels with negative values are denoted by a "]". Note that a background pixel is shown as being rejected if it is overlapped by a neighbouring spot for ANY reflection in that area of the detector. However, because the SEPARATION CLOSE option is being used overlapped pixels will be determined separately for every spot, and most spots will have far fewer overlapped pixels than shown here. Profile for box 1 X limits 6 to 63 mm, Y limits 6 to 63 mm Number of reflections in profile 551 RMSBG 4.6 Profile factor 0.52 -]-]-0-]-0-0-0-0-0-0-0-0-1-1-1-]-]-]-]-]-] -]-0-]-0-0-0-0-0-0-0-1-1-2-2-1-]-]-]-]-]-] -]-]-]-0-0-1-1-1-1-0-1-1-2-2-0-0-]-]-]-]-] -0-]-0-0-0-1-1-1-1-1-1-2-2-1-0-0-]-0-]-]-] -0-0-0-0-1-1-1 2 2 2 2 2 2 1-0-0-0-]-]-]-] -]-0-0-0-1-1 2 3 3 4 4 4 2 2 1-1-0-]-]-]-] -0-0-0-1-2 2 3 4 6 7 7 7 5 3 1 1-0-0-]-]-] -0-0-0-1 2 3 5 7 A E E C 9 5 2 1 0-0-]-]-] -0-0-0-1 2 4 7 B G L N K F 9 5 2 1-0-0-0-] -0-0-0-1 3 5 9 F M T V R K C 6 3 1-1-0-0-] -]-0-1-2 3 6 A H Q X Z U M D 7 3 1-1-0-0-] -0-0-0-2 3 6 B H Q W X S K C 7 3 2-0-0-0-0 -0-0-0-2 2 5 A F L Q Q M G A 6 3 2-1-0-0-0 -]-]-0-1 2 4 7 B F I I F B 7 4 3 2-1-1-1-0 -]-]-]-0-1 2 4 7 9 B B 9 6 5 3 2-1-1-1-0-0 -]-]-]-0-1-1 3 4 5 6 6 5 4 3 2-1-1-0-0-0-0 -]-]-]-]-0-1-2 2 2 3 3 2 2 1-1-1-0-0-1-0-0 -]-]-]-]-0-0-1-1-1-1-2-2-1-1-1-1-1-0-0-]-0 -]-]-]-0-0-0-0-0-1-1-1-1-1-1-1-1-0-0-0-]-0 -]-]-]-]-]-]-]-0-0-1-0-0-0-0-0-0-]-0-0-]-] -]-]-]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-]-] Profile for box 2 X limits 6 to 63 mm, Y limits 63 to 136 mm Number of reflections in profile 1035 RMSBG 2.5 Profile factor 0.51 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-] -]-0-0-0-0-0-0-0-0-1-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-0-0 -]-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-0 -]-0-0-0-0-0-1 1 2 2 3 2 2 1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 4 5 6 5 4 3 2-1-0-0-0-0-0 -0-0-0-0-0 1 2 4 6 9 C B 9 6 3 1-0-0-0-0-0 -0-0-0-0-0 1 3 6 A G K K H A 5 2-1-0-0-0-0 -]-0-0-0-0 1 3 8 E N U U P G 8 3-1-0-0-0-] -0-0-0-0-1 2 4 9 H R Y Z T J A 4-1-0-0-0-] -0-0-0-0-0 2 4 8 F P W W R I 9 3-1-0-0-0-0 -]-0-0-0-0 1 3 6 B I N O J D 6 2-1-0-0-0-] -0-0-0-0-0 1 2 4 7 B D E B 7 4 2-0-0-0-0-] -]-0-0-0-0-1 1 3 4 6 7 7 5 3 1-1-0-0-0-0-] -0-0-0-0-0-0-1 1 2 3 3 3 2 1-1-0-0-0-0-]-] -0-0-0-0-0-0-1-1-1-1-1-1-1-1-0-0-0-0-0-0-] -]-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] Profile for box 3 X limits 6 to 63 mm, Y limits 136 to 193 mm Number of reflections in profile 608 RMSBG 4.4 Profile factor 0.46 -]-]-]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-]-]-]-]-]-0-0-0-0-0-0-0-0-1-0-0-0-0-0 -]-]-]-]-0-0-]-0-0-0-0-1-1-0-0-1-1-1-1-1-0 -]-]-]-]-0-0-0-0-0-1-1-1-1-1-1-1-1-1-1-0-0 -]-]-]-]-0-0-0 0 1 2 1 2 1 2-1-1-1-1-1-0-0 -]-]-]-0-0-0 1 2 3 3 3 3 3 2 2-1-1-1-1-1-0 -0-]-0-0-0 1 2 3 5 6 7 6 5 3 3 1-1-1-0-0-0 -]-]-0-0 1 2 3 6 9 C D B 8 5 3 2 1-1-0-0-0 -]-]-0-0 1 2 5 9 F K L I D 8 5 3 2-1-0-0-0 -0-0-0-1 1 3 6 B K R U R J B 6 3 2-1-0-0-0 -0-0-0-1 2 3 7 D M U Z W O F 7 3 1-0-0-0-0 -0-0-1-1 1 3 6 B K T X V N E 7 3 1-1-0-0-0 -0-0-1-1 2 3 5 9 F M P O I B 5 2 1-0-0-0-0 -0-0-1-1 1 2 4 6 9 E G G C 7 3 1 0-0-0-0-0 -0-0-1-1-1 2 3 4 5 7 8 8 6 4 2 1-0-0-0-0-0 -0-0-1-1-1-2 2 2 3 4 4 4 3 2 1-1-0-]-0-]-0 -0-0-0-1-1-1-1 2 2 2 1 1 1 1-0-0-0-]-]-]-] -0-0-0-1-1-1-1-1-1-1-1-1-1-1-0-]-0-]-]-]-] -0-0-0-0-1-1-1-1-1-0-0-0-0-0-]-]-]-]-]-]-] -1-1-0-0-0-0-0-1-0-0-0-0-]-0-]-]-]-]-]-]-] -1-0-0-0-0-0-0-0-0-]-0-0-]-0-]-]-]-]-]-]-] Profile for box 4 X limits 63 to 136 mm, Y limits 6 to 63 mm Number of reflections in profile 1968 RMSBG 2.8 Profile factor 0.53 -]-]-]-]-]-]-]-0-]-0-]-0-0-0-0-0-0-0-0 -]-]-]-]-]-]-]-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-1 2 2 3 3 3 2 1-1-0-0-0-0-0 -0-0-0-1-1 2 3 6 7 8 6 4 2 1-1-0-0-0-0 -0-0-1-1 2 3 6 B E F D 9 5 2 1-1-0-0-0 -0-0-1-1 2 5 A H N P L E 8 4 1-1-0-0-0 -0-0-1-1 3 6 C L U X S J A 5 2-1-1-0-0 -0-0-1-1 3 5 C M W Z U L B 6 3-1-1-0-0 -0-0-1-1 2 5 A J R U R I A 5 3-1-1-0-0 -0-0-0-1 2 3 7 D J L K E 8 4 2-1-1-0-0 -0-0-0-1 1 2 4 8 B D C 9 5 3 2-1-0-0-0 -0-0-0-0-1 1 2 4 6 7 6 5 3 2-1-0-0-0-0 -0-0-0-0-0-1 1 2 3 3 3 3 2-1-0-0-0-0-0 -0-0-0-0-0-0-1-1-2-2-2-1-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-]-0-0 -0-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-]-]-] -]-0-0-0-0-0-0-0-0-0-0-0-]-]-]-]-]-]-] -]-0-]-0-0-0-0-0-]-0-]-]-]-]-]-]-]-]-] Profile for box 5 X limits 63 to 136 mm, Y limits 63 to 136 mm Number of reflections in profile 1830 RMSBG 1.0 Profile factor 0.56 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-0-0-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 4 3 2-1-0-0-0-0-0-0 -0-0-0-0-0-1 2 4 8 A 9 7 3-1-0-0-0-0-0 -0-0-0-0-0 1 4 8 F K J E 7 3-1-0-0-0-0 -0-0-0-0-0 2 5 D N U U L B 4-1-0-0-0-0 -0-0-0-0-0 2 6 E Q Z Y O C 5-1-0-0-0-0 -0-0-0-0-0 1 5 C N U T L B 4-1-0-0-0-0 -0-0-0-0-0 1 3 8 F K J D 7 2-1-0-0-0-0 -0-0-0-0-0-1 2 4 7 A 9 6 3-1-0-0-0-0-0 -0-0-0-0-0-0-1 2 3 4 3 2-1-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 Profile for box 6 X limits 63 to 136 mm, Y limits 136 to 193 mm Number of reflections in profile 2542 RMSBG 3.0 Profile factor 0.48 -]-]-]-]-0-]-]-]-]-]-]-]-]-]-]-]-]-]-] -]-]-]-0-0-0-0-0-]-0-0-0-0-0-0-0-0-0-0 -]-]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0 -0-0-0-0-0-1 1 2 3 3 3 2 1-1-0-0-0-0-0 -0-0-0-1-1 1 2 4 6 6 6 4 3 1-1-0-0-0-0 -1-1-1-1 1 2 4 7 B D C 8 4 2 1-1-0-0-0 -1-1-1-1 2 3 6 B I L K D 7 3 2-1-1-0-0 -1-1-1-1 2 4 8 G Q V S J 9 4 2-1-1-0-0 -1-1-1-1 2 4 9 J U Z V L A 4 2-1-1-0-0 -0-1-1-1 2 4 9 I S W T J A 4 2-1-1-0-0 -0-0-1-1 2 3 7 D L O L E 7 3 1-1-1-1-0 -0-0-1-1 1 2 4 8 C E C 8 4 2 1-1-0-0-0 -0-0-0-0-1 1 2 4 6 6 5 3 2 1-1-1-0-0-0 -0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-0 -0-0-0-0-0-0-0-0-1-1-1-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0 -]-]-0-0-]-]-0-0-0-0-]-0-0-0-0-]-]-0-0 -]-]-0-]-]-]-]-]-0-0-]-]-0-]-]-]-]-]-] Profile for box 7 X limits 136 to 193 mm, Y limits 6 to 63 mm Number of reflections in profile 698 RMSBG 5.2 Profile factor 0.49 -]-]-]-]-]-]-]-]-0-]-0-0-0-0-0-0-0-1-1-1-1 -]-]-]-]-]-]-]-]-0-0-0-0-1-0-0-1-1-0-1-1-0 -]-]-]-]-]-0-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0 -]-]-]-]-]-]-0-0-1-1-1-1-1-1-1-1-1-1-1-0-0 -]-]-]-0-0-0-0 1 1 1 1 1 1 1-2-1-1-1-1-0-0 -]-]-]-]-0-1 1 2 2 3 2 2 2 2 2-2-1-1-0-0-0 -]-]-]-0-0 1 2 4 5 5 5 4 4 3 2 2-2-1-1-0-] -]-0-0-0 1 2 5 7 A B B 9 7 4 3 2 1-1-1-0-0 -]-0-0-1 1 3 7 C H K K H C 8 5 3 1-1-0-0-] -]-0-0-1 2 4 9 F N T U P I C 7 4 2-1-0-0-0 -]-0-0-0 2 4 9 G P X Z V N E 8 5 2-1-0-]-] -0-0-1-1 2 4 8 E N U X U N F 9 5 2-1-0-0-] -0-1-1-1 2 4 6 A G M P O J D 8 4 2-1-0-]-] -0-0-1-2 2 3 4 7 A D F G D 9 6 3 1-0-]-]-] -0-0-1-1-1 3 3 4 5 7 8 8 7 5 4 2-1-0-]-]-] -0-0-1-1-1-2 2 3 3 3 4 4 3 2 2-1-0-]-]-]-] -0-1-1-1-1-1-1 2 2 2 2 2 1 1-1-0-0-]-]-]-] -0-1-0-1-1-1-1-1-2-1-1-0-0-0-0-0-]-]-]-]-] -0-1-1-1-1-1-1-0-1-1-0-0-0-0-]-0-1-0-]-]-] -0-0-0-1-0-0-0-0-0-0-0-0-]-]-]-1-2-0-]-]-] -0-0-0-0-0-0-0-0-0-]-]-]-]-]-]-1-2-1-]-]-] Profile for box 8 X limits 136 to 193 mm, Y limits 63 to 136 mm Number of reflections in profile 1157 RMSBG 2.5 Profile factor 0.50 -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-0-] -0-]-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-1-1-0-1-0-0-0-0-0-0-0-]-] -]-]-0-0-0-0-0-1-1-1-1-1-1-1-0-0-0-0-0-0-] -0-]-0-0-0-0-1 1 2 2 2 2 2 1-1-0-0-0-0-0-] -0-0-0-0-0-1 1 2 4 4 5 4 3 2 2-1-0-0-0-0-] -0-0-0-0-0 1 3 5 8 A B A 7 5 3 1-1-0-0-0-] -0-0-0-0-1 2 4 8 E J L I E 8 5 2-1-0-0-0-0 -0-0-0-0-1 2 6 C K R V S K C 7 3-1-1-0-0-0 -0-0-0-0-1 3 6 D N V Z W N E 8 4-2-1-0-0-0 -0-0-0-0-1 2 5 C K S U S K C 7 3-1-0-0-0-] -0-0-0-0-1 1 4 8 D I K I D 8 5 3-1-0-0-0-] -0-0-0-0-0 1 2 4 7 9 A 9 7 4 3 2-1-0-0-0-0 -0-0-0-0-0-1 1 2 3 4 4 4 3 2 1-1-0-0-0-0-] -0-0-0-0-0-0-1 1 1 2 2 2 1 1-1-0-0-0-0-]-] -0-0-0-0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-1-1-1-1-0-0-0-0-0-0-0-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] -0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-0-]-] Profile for box 9 X limits 136 to 193 mm, Y limits 136 to 193 mm Number of reflections in profile 786 RMSBG 4.4 Profile factor 0.47 -]-]-0-0-0-0-1-0-0-0-0-0-]-0-]-]-]-]-]-]-] -]-]-]-0-0-0-0-1-1-1-0-1-0-0-]-0-]-]-]-]-] -0-0-0-0-0-1-1-1-1-1-1-0-0-0-0-]-]-]-]-]-] -]-0-0-1-1-1-1-1-1-1-1-1-1-1-0-0-0-0-]-]-] -]-0-0-1-1-1-2 2 2 2 2 3 2 2-1-0-0-0-]-]-] -0-1-1-1-1-2 2 3 3 4 5 6 5 4 2-2-1-0-]-]-] -0-0-0-1-1 2 3 4 6 8 A B A 8 5 3-1-1-0-]-] -0-0-0-1 1 3 4 6 A E H I G B 7 4 1-1-0-0-] -0-0-0-1 1 3 5 A G N R Q M F 9 4 2-1-0-0-] -0-0-1-1 2 3 7 D M U Z W P G 8 4 2-1-0-0-0 -0-0-0-1 1 3 7 E O W Z W N D 7 3 2-1-0-0-0 -0-0-0-1 1 3 6 D L R S O H A 5 3 2-1-0-0-0 -]-0-0-0 1 2 5 9 E J I F A 6 3 2 1-1-0-0-0 -]-0-0-0 0 1 3 5 8 A 9 7 5 4 2 2 1-0-0-0-0 -]-0-0-0-0 1 2 3 4 4 4 4 3 2 2 1-1-1-0-1-0 -]-0-]-0-0-0 1 1 2 2 2 2 2 2 1-1-1-1-0-1-0 -]-]-]-]-0-0-0 1 1 1 2 1 1 2-1-1-1-1-0-0-] -]-]-]-]-]-0-0-1-0-1-0-1-1-1-1-0-0-0-0-0-] -]-]-]-0-]-0-0-1-0-0-1-1-1-1-0-1-1-0-]-]-] -]-]-]-]-]-]-0-0-0-0-0-0-0-1-1-1-0-1-0-0-] -]-]-]-]-]-0-]-0-0-0-0-0-0-1-1-1-0-1-0-0-] List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 3 -2 0 0 -757.0 30.5 944 879 24561 3156 1.0 10.4 3.7 -20.1 658.9 Poor profile fit, gradient too steep 0 -4 -1 43 -261.8 -1130.7 1054 928 30573 449 1.1 0.0 -0.3 -58.4 670.4 Background plane gradient too steep -2 -3 -1 34 222.5 -1243.1 1065 976 56040 784 1.2 0.0 1.1 42.5 437.3 Background plane gradient too steep Calculated detector error factor is 0.07 but input value of 0.07 will be used 8 Reflections with a mean PKRATIO (uncorrected for detector error) of 10.0 have been rejected as outliers in the determination of the detector error 1610 Spots measured on this image 304 are fully recorded, 7 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 125 636 236 224 166 124 52 23 21 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.9 0.9 0.9 1.2 2.0 1.5 2.0 239. 197. 202. 218. 230. 259. 332. 489. 825. 3119. 239. 197. 203. 219. 231. 256. 333. 521. 870. 3283. Maximum Intensity=2102628 Minimum Intensity= -806 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 20 25 32 35 46 42 47 57 304 64667 11240 6813 11238 7217 3517 1280 335 9029 1351 266 233 290 286 259 206 177 313 42.6 32.2 27.1 33.0 21.1 13.1 5.8 1.9 18.4 Profile fitted partials: Number 64 124 166 192 207 192 203 158 1306 63641 8037 6453 5728 3449 4634 1038 372 6979 922 226 243 268 271 285 212 183 277 42.2 22.9 18.8 16.3 10.8 10.3 4.5 1.9 13.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 20 25 32 35 46 42 47 57 304 64572 10970 6501 10998 7158 3986 1406 360 9019 920 251 234 326 308 256 204 179 290 55.6 32.2 24.9 26.9 18.0 13.9 6.3 2.0 18.0 Summation integration partials Number 64 124 166 192 207 192 203 158 1306 63478 7848 6239 5647 3586 4828 1130 420 6984 922 226 243 268 271 285 212 183 277 42.1 22.4 18.3 16.2 11.4 11.0 4.9 2.2 13.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 744 1077 2697 2286 2846 6559 3974 SIGMA(IMEAN) 209 211 252 233 237 361 252 NUMBER 155 60 58 63 100 107 87 %age recorded 60 70 80 90 100 FULL IMEAN 5321 9715 6495 24718 8380 9019 SIGMA(IMEAN) 267 455 305 2542 429 430 NUMBER 103 98 88 122 265 304 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 881179 248 34 20 8 2 14 8 5 3 0 0 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.4 for PARTIALS 3.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.025 0.004 6 -0.137 -0.024 0 0.000 0.000 0 0.000 0.000 40 0.016 -0.012 35 -0.010 0.000 0 0.000 0.000 0 0.000 0.000 41 0.003 -0.008 35 0.001 0.001 0 0.000 0.000 0 0.000 0.000 2 -0.027 -0.009 8 -0.029 -0.050 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 5 1600 Reflections written to MTZ file with batch number 145 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 6 0 3 0 0 0 15 Nhkls 0 0 2 1 3 0 1 0 0 0 7 Rfactor 0.000 0.000 0.258 0.072 0.032 0.000 0.020 0.000 0.000 0.000 0.033 SDratio 0.00 0.00 0.81 1.52 1.32 0.00 1.16 0.00 0.00 0.00 1.20 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 3 2 2 0 0 4 4 0 Nhkl 1 1 1 0 0 2 2 0 Rfactor 0.020 0.030 0.020 0.000 0.000 0.104 0.065 0.000 SDratio 1.16 1.58 0.92 0.00 0.00 1.24 1.09 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 146 Phi 145.00 to 146.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -4 -1 -40 -261.4 -1128.5 1054 929 6495 148 1.0 0.0 -1.6 -58.7 635.5 Background plane gradient too steep -2 -3 -1 33 222.0 -1240.8 1065 976 22104 337 1.2 0.0 1.7 44.2 451.8 Background plane gradient too steep -10 2 0 0 2249.3 -1396.3 1079 1175 33287 1321 1.0 3.6 -0.5 -2.2 1655.4 Poor profile fit Calculated detector error factor is 0.09 but input value of 0.07 will be used 1 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.0 have been rejected as outliers in the determination of the detector error 1633 Spots measured on this image 292 are fully recorded, 12 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 1 122 629 237 216 191 144 60 15 18 BGRATIO 1.2 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.9 0.8 0.8 0.9 1.0 1.1 1.6 1.4 1.0 239. 201. 202. 219. 234. 257. 326. 495. 823. 2392. 239. 201. 203. 220. 234. 257. 322. 516. 825. 2377. Maximum Intensity= 347012 Minimum Intensity= -532 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 12 17 33 33 42 47 58 50 292 65074 10450 12976 7554 5625 4287 976 422 7368 1027 262 332 258 274 263 208 177 278 50.7 27.1 34.8 24.6 18.9 15.2 4.5 2.3 16.8 Profile fitted partials: Number 69 127 172 196 215 205 182 175 1341 45463 8626 6244 5826 4373 3127 1265 344 6204 682 232 240 269 280 258 215 183 265 42.5 25.2 19.1 17.0 12.9 10.9 5.4 1.8 14.2 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 12 17 33 33 42 47 58 50 292 64817 10144 12378 7384 5642 4460 1061 420 7300 923 257 306 281 281 264 207 176 273 56.7 26.3 34.1 20.5 17.6 15.6 4.9 2.3 16.5 Summation integration partials Number 69 127 172 196 215 205 182 175 1341 45386 8441 6102 5730 4448 3339 1376 404 6218 682 232 240 269 280 258 215 183 265 42.6 24.7 18.9 16.8 13.3 11.7 5.9 2.1 14.4 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 641 836 1937 4551 4673 5784 7871 SIGMA(IMEAN) 212 208 224 364 305 402 362 NUMBER 139 76 71 64 105 97 114 %age recorded 60 70 80 90 100 FULL IMEAN 5782 6559 8447 7731 10755 7300 SIGMA(IMEAN) 283 276 486 362 514 385 NUMBER 108 97 93 97 280 292 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 661234 247 34 12 13 5 11 6 5 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 4.1 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 11 -0.059 0.008 4 -0.015 0.044 0 0.000 0.000 0 0.000 0.000 36 -0.002 0.006 40 -0.003 -0.004 0 0.000 0.000 0 0.000 0.000 32 -0.024 0.017 33 -0.015 0.001 0 0.000 0.000 0 0.000 0.000 9 -0.041 -0.015 8 -0.009 -0.037 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 3 1618 Reflections written to MTZ file with batch number 146 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 6 2 2 2 0 0 0 0 12 Nhkls 0 0 3 1 1 1 0 0 0 0 6 Rfactor 0.000 0.000 0.074 0.147 0.089 0.058 0.000 0.000 0.000 0.000 0.075 SDratio 0.00 0.00 0.25 2.20 1.98 4.35 0.00 0.00 0.00 0.00 2.16 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 4 2 2 2 2 Nhkl 0 0 0 2 1 1 1 1 Rfactor 0.000 0.000 0.000 0.058 0.089 0.147 0.006 0.552 SDratio 0.00 0.00 0.00 3.09 1.98 2.20 0.00 0.19 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 147 Phi 146.00 to 147.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -2 -3 -1 -5 221.8 -1238.2 1064 976 -107 72 1.1 0.0 1.8 43.5 442.4 Background plane gradient too steep Calculated detector error factor is 0.09 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1631 Spots measured on this image 261 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 144 619 251 203 195 129 58 16 16 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.9 1.0 1.1 1.2 1.4 2.1 2.1 0. 194. 203. 225. 228. 254. 341. 486. 841. 2372. 0. 195. 203. 226. 230. 256. 341. 498. 901. 2435. Maximum Intensity= 468020 Minimum Intensity= -520 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 26 24 34 36 46 37 44 261 80945 13867 9794 9030 6143 4273 1356 284 9641 1284 368 283 275 278 261 210 169 310 46.6 35.2 28.9 30.1 19.8 15.0 5.9 1.7 19.1 Profile fitted partials: Number 65 127 179 194 222 210 197 176 1370 36327 9891 7136 4149 3797 3080 1154 289 5451 565 248 251 251 277 259 212 183 257 39.4 26.2 20.9 13.4 11.4 10.4 5.0 1.5 13.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 26 24 34 36 46 37 44 261 80829 13374 9341 8775 6179 4465 1468 331 9573 1136 287 274 293 285 254 203 167 294 55.2 39.9 28.0 26.2 18.4 16.0 6.7 1.9 19.6 Summation integration partials Number 65 127 179 194 222 210 197 176 1370 36235 9709 6920 4143 3991 3235 1275 348 5481 565 248 251 251 277 259 212 183 257 39.3 25.7 20.3 13.5 11.9 11.0 5.5 1.8 13.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 607 1166 1398 1905 6100 4159 4508 SIGMA(IMEAN) 208 217 213 223 415 269 253 NUMBER 172 75 81 58 112 99 82 %age recorded 60 70 80 90 100 FULL IMEAN 12577 5130 5721 7662 8301 9573 SIGMA(IMEAN) 719 261 277 346 366 433 NUMBER 112 75 106 118 280 261 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 721203 262 43 16 7 12 9 4 1 1 1 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 2.7 for PARTIALS 5.0 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 7 -0.041 0.038 12 -0.072 0.042 0 0.000 0.000 0 0.000 0.000 35 0.003 -0.015 32 -0.031 0.022 0 0.000 0.000 0 0.000 0.000 36 0.008 0.006 30 -0.003 0.016 0 0.000 0.000 0 0.000 0.000 10 -0.029 -0.042 3 0.002 -0.030 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 6 1619 Reflections written to MTZ file with batch number 147 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 2 4 0 0 0 0 0 10 Nhkls 0 0 2 1 2 0 0 0 0 0 5 Rfactor 0.000 0.000 0.134 0.060 0.064 0.000 0.000 0.000 0.000 0.000 0.072 SDratio 0.00 0.00 0.93 1.14 1.98 0.00 0.00 0.00 0.00 0.00 1.48 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 0 2 4 0 2 Nhkl 0 1 0 0 1 2 0 1 Rfactor 0.000 0.049 0.000 0.000 0.101 0.074 0.000 0.278 SDratio 0.00 2.13 0.00 0.00 1.10 1.52 0.00 0.72 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 148 Phi 147.00 to 148.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -11 12 3 0 3133.1 1289.8 824 1262 31064 1246 1.1 3.6 -0.6 -5.9 1711.8 Poor profile fit -3 2 0 0 753.3 -30.5 950 1028 3042 600 1.2 4.3 -6.7 3.7 652.5 Poor profile fit 3 -3 0 73 -820.2 -242.0 970 874 725863 9631 1.4 0.0 22.8 -41.0 1310.2 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 7 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.9 have been rejected as outliers in the determination of the detector error 1599 Spots measured on this image 290 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 117 596 241 208 193 128 74 22 17 BGRATIO 1.0 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 0.9 1.2 1.1 1.8 2.1 2.6 208. 196. 202. 221. 233. 259. 334. 482. 781. 2392. 208. 197. 203. 222. 235. 262. 328. 524. 883. 2561. Maximum Intensity= 725863 Minimum Intensity= -521 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 17 27 27 33 39 48 48 51 290 60577 16064 10686 10218 5722 4510 1393 369 9016 1213 454 285 276 282 269 208 173 318 43.2 29.5 32.6 34.3 18.3 14.4 6.2 2.0 18.4 Profile fitted partials: Number 71 123 178 192 211 192 179 163 1309 42103 10257 6090 5290 4314 3360 1334 281 6257 636 250 237 264 285 265 213 184 266 44.6 27.4 19.9 15.5 11.1 11.1 5.7 1.5 14.4 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 17 27 27 33 39 48 48 51 290 60801 15661 10266 9917 5807 4674 1490 436 8984 866 322 286 302 285 264 204 171 288 58.8 36.1 29.6 29.0 17.6 15.2 6.7 2.5 19.3 Summation integration partials Number 71 123 178 192 211 192 179 163 1309 41967 10060 5935 5199 4391 3648 1478 320 6276 636 250 237 264 285 265 213 184 266 44.6 26.9 19.5 15.3 11.4 12.0 6.4 1.7 14.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 739 1267 2027 2610 5105 3795 5277 SIGMA(IMEAN) 209 220 216 234 305 245 287 NUMBER 150 67 58 51 101 90 91 %age recorded 60 70 80 90 100 FULL IMEAN 4692 6700 8995 11831 10532 8984 SIGMA(IMEAN) 265 335 350 937 422 415 NUMBER 98 96 112 124 271 290 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 841150 260 44 19 19 5 10 3 3 0 0 1 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.2 for PARTIALS 4.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 11 -0.038 0.046 14 -0.010 0.070 0 0.000 0.000 0 0.000 0.000 44 0.007 -0.017 34 -0.003 0.039 0 0.000 0.000 0 0.000 0.000 36 0.003 0.011 33 -0.009 0.007 0 0.000 0.000 0 0.000 0.000 8 -0.062 -0.032 5 -0.051 -0.075 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 6 1589 Reflections written to MTZ file with batch number 148 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 2 4 0 0 0 0 0 8 Nhkls 0 0 1 1 2 0 0 0 0 0 4 Rfactor 0.000 0.000 0.305 0.012 0.085 0.000 0.000 0.000 0.000 0.000 0.081 SDratio 0.00 0.00 1.13 0.32 3.31 0.00 0.00 0.00 0.00 0.00 2.41 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 4 2 0 0 0 Nhkl 0 1 0 2 1 0 0 0 Rfactor 0.000 0.012 0.000 0.082 0.107 0.000 0.000 0.000 SDratio 0.00 0.32 0.00 2.25 3.60 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 149 Phi 148.00 to 149.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -10 17 6 0 3292.1 3029.3 659 1277 39021 1694 1.2 3.9 0.5 -4.3 1905.1 Poor profile fit -9 12 3 0 2690.5 1673.4 788 1218 23909 1225 1.1 4.2 3.1 -3.6 1715.9 Poor profile fit -9 10 2 0 2547.5 1079.1 844 1204 19857 923 1.1 3.8 -0.9 1.7 1707.5 Poor profile fit 0 -5 -1 4 -332.2 -1396.9 1079 921 2298 124 1.1 0.0 0.3 -55.5 1079.9 Background plane gradient too steep Calculated detector error factor is 0.11 but input value of 0.07 will be used 9 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.3 have been rejected as outliers in the determination of the detector error 1695 Spots measured on this image 297 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 150 655 260 225 193 109 52 25 23 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.3 PKRATIO 0.0 0.8 0.9 0.9 1.0 1.2 1.4 2.0 2.2 2.3 263. 200. 203. 217. 232. 257. 332. 499. 893. 2959. 263. 200. 204. 219. 233. 263. 345. 572. 971. 3064. Maximum Intensity=1530038 Minimum Intensity= -451 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 14 24 35 34 35 44 53 58 297 56608 14377 8865 8044 4822 3842 1116 357 7202 1262 442 326 271 273 261 206 174 306 30.0 29.2 23.1 27.0 16.7 14.0 5.0 1.9 14.9 Profile fitted partials: Number 74 128 168 206 235 216 197 174 1398 68694 9629 6972 5255 2768 3218 1394 271 7323 989 250 254 265 266 259 213 182 282 41.7 24.1 19.1 14.6 8.9 10.9 5.8 1.4 13.0 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 14 24 35 34 35 44 53 58 297 57196 14132 8588 7880 4923 4045 1181 427 7226 827 288 265 286 275 254 201 172 266 49.5 41.3 25.8 23.9 15.8 14.8 5.4 2.4 16.9 Summation integration partials Number 74 128 168 206 235 216 197 174 1398 68556 9515 6827 5201 2894 3423 1501 317 7353 989 250 254 265 266 259 213 182 282 41.9 23.9 18.8 14.5 9.4 11.7 6.3 1.7 13.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 778 914 3142 2743 3836 3979 3834 SIGMA(IMEAN) 208 218 265 244 300 259 256 NUMBER 166 86 71 62 119 90 92 %age recorded 60 70 80 90 100 FULL IMEAN 6733 10000 9297 12759 15170 7226 SIGMA(IMEAN) 347 459 428 641 1283 379 NUMBER 111 93 96 128 284 297 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 971240 239 52 22 13 9 9 9 2 1 0 1 0 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 3.7 for PARTIALS 3.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 14 -0.041 -0.004 9 -0.022 0.045 0 0.000 0.000 0 0.000 0.000 30 0.026 -0.039 32 -0.008 -0.032 0 0.000 0.000 0 0.000 0.000 39 0.000 0.013 34 -0.002 -0.009 0 0.000 0.000 0 0.000 0.000 6 -0.071 -0.071 5 -0.034 -0.095 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 6 1682 Reflections written to MTZ file with batch number 149 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 10 0 0 0 0 0 0 0 10 Nhkls 0 0 5 0 0 0 0 0 0 0 5 Rfactor 0.000 0.000 0.416 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.416 SDratio 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 2 0 2 4 Nhkl 0 0 0 1 1 0 1 2 Rfactor 0.000 0.000 0.000 0.153 0.714 0.000 0.600 0.873 SDratio 0.00 0.00 0.00 0.91 0.49 0.00 0.93 1.01 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 150 Phi 149.00 to 150.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 0 -5 -1 44 -332.4 -1397.3 1079 921 238083 3186 1.4 0.0 0.5 -56.3 1131.3 Background plane gradient too steep Calculated detector error factor is 0.11 but input value of 0.07 will be used 4 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.9 have been rejected as outliers in the determination of the detector error 1643 Spots measured on this image 300 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 119 667 216 208 200 127 60 30 16 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.9 0.9 1.0 1.1 1.4 1.7 2.4 0.0 0. 196. 203. 224. 231. 265. 322. 497. 852. 2195. 0. 196. 204. 225. 233. 267. 332. 511. 983. 2195. Maximum Intensity= 395299 Minimum Intensity= -441 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 9 27 26 40 42 36 54 66 300 114419 17296 8393 5924 6852 3986 1143 278 8211 1816 513 264 252 290 271 206 177 306 51.5 30.4 27.6 21.2 21.6 13.7 4.9 1.6 15.4 Profile fitted partials: Number 74 120 171 186 219 218 197 158 1343 31393 8137 8201 6416 4648 3739 1290 217 5970 498 229 268 280 287 268 214 181 264 41.3 22.1 21.8 16.6 12.1 11.6 5.5 1.2 14.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 9 27 26 40 42 36 54 66 300 114206 16898 7979 5820 6956 4333 1252 343 8209 1564 326 260 263 298 254 200 177 281 65.2 43.2 26.1 18.9 20.4 15.7 5.6 1.9 16.8 Summation integration partials Number 74 120 171 186 219 218 197 158 1343 31353 7985 8001 6280 4747 3936 1409 267 5981 498 229 268 280 287 268 214 181 264 41.5 21.6 21.3 16.4 12.5 12.3 6.1 1.4 14.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 610 2378 3298 5065 3614 5731 9340 SIGMA(IMEAN) 206 273 330 308 250 307 470 NUMBER 149 74 71 53 93 112 80 %age recorded 60 70 80 90 100 FULL IMEAN 4483 8809 6572 8103 8914 8209 SIGMA(IMEAN) 274 409 286 352 396 459 NUMBER 114 118 81 115 283 300 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 771200 250 53 18 17 8 13 5 2 0 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.3 for PARTIALS 4.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.025 -0.019 6 -0.018 0.031 0 0.000 0.000 0 0.000 0.000 30 0.019 -0.002 39 -0.003 0.000 0 0.000 0.000 0 0.000 0.000 33 -0.008 0.017 38 -0.008 0.005 0 0.000 0.000 0 0.000 0.000 8 -0.053 -0.089 8 -0.025 -0.065 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 5 1634 Reflections written to MTZ file with batch number 150 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 6 66 18 16 4 0 0 0 0 110 Nhkls 0 3 33 9 8 2 0 0 0 0 55 Rfactor 0.000-3.026 0.204 0.065 0.068 0.027 0.000 0.000 0.000 0.000 0.079 SDratio 0.00 0.62 0.73 1.41 2.60 0.93 0.00 0.00 0.00 0.00 1.30 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 4 8 4 10 16 12 24 32 Nhkl 2 4 2 5 8 6 12 16 Rfactor 0.033 0.051 0.057 0.054 0.087 0.080 0.201 0.336 SDratio 1.70 2.25 2.90 0.96 1.57 1.49 0.64 0.66 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 151 Phi 150.00 to 151.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -1 4 1 65 468.1 931.9 858 1000 77865 1070 1.0 0.0 -18.6 26.7 786.4 Background plane gradient too steep -2 2 0 98 546.2 161.1 931 1007 4269 133 1.5 0.0 -9.7 51.7 578.5 Background plane gradient too steep -2 -2 -1 8 282.7 -962.4 1038 981 89 68 1.0 0.0 8.6 22.9 401.9 Background plane gradient too steep 0 -5 -1 44 -333.1 -1399.5 1080 921 276368 3692 1.3 0.0 -5.1 -54.7 1139.4 Background plane gradient too steep Calculated detector error factor is 0.11 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 10.3 have been rejected as outliers in the determination of the detector error 1625 Spots measured on this image 302 are fully recorded, 9 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 3 144 631 230 222 181 125 51 19 19 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.3 PKRATIO 2.4 0.8 0.9 0.9 1.0 1.1 1.2 1.7 1.5 2.8 235. 197. 204. 221. 232. 262. 326. 497. 888. 3206. 273. 197. 205. 223. 235. 263. 329. 538. 892. 3342. Maximum Intensity=1842826 Minimum Intensity= -700 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 8 30 37 38 40 50 52 47 302 274559 14488 10902 7142 5832 3454 1162 316 12540 3989 418 316 272 278 256 208 177 363 42.0 30.3 28.4 24.7 18.8 12.6 5.2 1.8 16.4 Profile fitted partials: Number 70 104 169 191 219 209 174 187 1323 44989 8959 7540 4207 3344 2966 1275 254 5881 668 237 261 253 269 258 215 182 263 46.3 24.7 19.6 13.0 11.0 10.1 5.5 1.4 13.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 8 30 37 38 40 50 52 47 302 274639 14194 10484 7075 5911 3652 1260 352 12519 3695 292 288 276 290 251 203 175 339 57.5 39.2 29.1 22.4 16.6 13.5 5.7 2.0 17.5 Summation integration partials Number 70 104 169 191 219 209 174 187 1323 44819 8786 7362 4237 3459 3162 1395 286 5910 668 237 261 253 269 258 215 182 263 46.1 24.2 19.3 13.2 11.4 10.9 6.0 1.5 13.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 814 876 2184 2307 3025 4878 7150 SIGMA(IMEAN) 212 214 238 240 244 277 453 NUMBER 154 74 68 54 103 111 104 %age recorded 60 70 80 90 100 FULL IMEAN 11432 6802 9669 9773 7896 12519 SIGMA(IMEAN) 544 310 444 429 383 1438 NUMBER 86 90 103 106 270 302 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 971170 257 40 12 12 8 9 8 6 3 1 0 1 0 1 RFACTOR between profile fitted and summation integration intensities For FULLS 2.3 for PARTIALS 4.5 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 6 -0.015 -0.042 9 -0.014 0.030 0 0.000 0.000 0 0.000 0.000 29 0.028 -0.020 38 -0.003 0.006 0 0.000 0.000 0 0.000 0.000 38 -0.005 0.014 42 0.005 -0.010 0 0.000 0.000 0 0.000 0.000 6 -0.067 -0.072 8 -0.017 -0.041 0 0.000 0.000 Number of bad spots = 4 Number of spots with rejected peak pixels due to poor profile fit= 5 1613 Reflections written to MTZ file with batch number 151 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.169 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.169 SDratio 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 2 0 0 0 Nhkl 0 0 0 0 1 0 0 0 Rfactor 0.000 0.000 0.000 0.000 0.169 0.000 0.000 0.000 SDratio 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 152 Phi 151.00 to 152.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 24 -13 12 0 -6545.0 1602.3 795 312 3242 963 1.3 4.3 -27.5 17.9 2957.7 Poor profile fit -1 4 1 -38 468.3 931.8 858 1000 26411 405 1.2 0.0 -20.2 27.1 772.6 Background plane gradient too steep -2 2 0 -6 546.2 160.9 931 1007 4892 130 1.5 0.0 -8.5 50.8 572.5 Background plane gradient too steep -2 -2 -1 53 282.4 -962.4 1038 981 161 68 1.0 0.0 8.7 24.4 401.9 Background plane gradient too steep 0 -5 -1 -12 -333.4 -1399.5 1080 921 13843 253 1.2 0.0 1.9 -57.1 1114.9 Background plane gradient too steep -26 7 2 0 6357.1 -3336.5 1264 1577 11129 994 1.1 3.9 -7.5 -9.8 2676.2 Poor profile fit Calculated detector error factor is 0.12 but input value of 0.07 will be used 12 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.4 have been rejected as outliers in the determination of the detector error 1614 Spots measured on this image 312 are fully recorded, 11 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 138 618 226 196 192 138 67 24 15 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.9 0.9 1.0 1.3 1.9 2.4 1.9 0. 201. 204. 219. 234. 262. 334. 500. 825. 2159. 0. 202. 204. 220. 235. 262. 340. 566. 1026. 2213. Maximum Intensity= 239498 Minimum Intensity= -489 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 13 31 29 38 47 50 53 51 312 66405 21323 12346 8338 5771 4456 1069 354 8871 1226 598 352 270 295 276 208 176 329 42.8 29.9 31.3 28.4 18.6 15.8 5.0 2.0 17.6 Profile fitted partials: Number 64 111 165 196 212 202 182 170 1302 39115 8216 6716 5968 2799 4312 1207 287 5704 599 223 246 274 267 276 214 182 261 40.5 24.6 20.3 16.4 9.2 12.9 5.1 1.5 13.5 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 13 31 29 38 47 50 53 51 312 66917 20871 11807 8135 5949 4749 1193 416 8878 947 384 304 285 292 264 206 175 290 59.3 41.6 32.3 24.9 17.6 16.8 5.6 2.3 19.3 Summation integration partials Number 64 111 165 196 212 202 182 170 1302 39089 8118 6551 5898 3015 4484 1323 338 5747 599 223 246 274 267 276 214 182 261 40.7 24.5 20.0 16.3 9.9 13.5 5.7 1.8 13.8 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 836 1282 1258 2180 2464 3565 5400 SIGMA(IMEAN) 214 220 216 232 236 239 285 NUMBER 197 73 67 51 109 82 86 %age recorded 60 70 80 90 100 FULL IMEAN 12650 8218 7800 9815 9274 8878 SIGMA(IMEAN) 563 306 307 437 419 384 NUMBER 80 97 90 113 257 312 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 811155 269 36 20 8 11 18 7 5 2 1 0 1 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 4.0 for PARTIALS 4.7 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.028 0.021 8 -0.020 0.033 0 0.000 0.000 0 0.000 0.000 39 0.036 -0.023 40 0.004 0.005 0 0.000 0.000 0 0.000 0.000 48 -0.015 0.011 42 -0.003 -0.002 0 0.000 0.000 0 0.000 0.000 5 -0.043 -0.044 11 -0.024 -0.063 0 0.000 0.000 Number of bad spots = 6 Number of spots with rejected peak pixels due to poor profile fit= 5 1597 Reflections written to MTZ file with batch number 152 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 0 2 0 2 0 0 0 8 Nhkls 0 0 2 0 1 0 1 0 0 0 4 Rfactor 0.000 0.000 0.100 0.000 0.055 0.000 0.014 0.000 0.000 0.000 0.031 SDratio 0.00 0.00 0.94 0.00 1.96 0.00 0.54 0.00 0.00 0.00 1.21 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 2 0 2 0 2 2 0 Nhkl 0 1 0 1 0 1 1 0 Rfactor 0.000 0.014 0.000 0.085 0.000 0.055 0.131 0.000 SDratio 0.00 0.54 0.00 1.18 0.00 1.96 0.62 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 153 Phi 152.00 to 153.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C 2 -3 0 0 -617.4 -433.5 988 893 155914 2100 1.3 0.0 15.2 -36.8 886.0 Background plane gradient too steep 3 -5 0 0 -963.5 -788.2 1022 859 21692 1025 1.0 4.0 -0.4 0.8 1551.9 Poor profile fit -2 -2 -1 -40 282.4 -963.5 1038 981 103 68 1.1 0.0 8.2 22.4 391.9 Background plane gradient too steep Calculated detector error factor is 0.11 but input value of 0.07 will be used 7 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.0 have been rejected as outliers in the determination of the detector error 1608 Spots measured on this image 282 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 124 607 229 212 191 126 78 24 15 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.9 0.9 1.0 1.1 1.2 1.9 2.0 1.8 218. 207. 201. 217. 230. 263. 333. 494. 785. 1776. 218. 207. 202. 219. 233. 265. 336. 538. 866. 1808. Maximum Intensity= 271668 Minimum Intensity= -659 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 18 24 35 29 48 39 44 45 282 50519 12652 14203 7569 5555 4126 1517 424 8663 1016 368 369 263 281 255 213 175 313 38.3 29.5 31.4 26.5 18.7 15.4 6.4 2.3 18.3 Profile fitted partials: Number 60 142 152 201 196 190 201 184 1326 34043 10618 7370 5161 3871 3751 1415 302 5671 532 250 257 261 277 270 216 183 258 41.5 28.5 20.5 15.4 11.7 11.5 6.0 1.6 14.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 18 24 35 29 48 39 44 45 282 50268 12192 13657 7374 5667 4302 1634 501 8594 731 279 341 275 283 258 208 171 285 55.9 36.2 31.6 23.9 17.8 15.5 7.1 2.8 19.8 Summation integration partials Number 60 142 152 201 196 190 201 184 1326 33927 10431 7219 5089 3932 3941 1544 352 5680 532 250 257 261 277 270 216 183 258 41.4 28.0 20.3 15.3 12.0 12.2 6.5 1.9 14.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 861 805 1215 2357 4419 3097 7887 SIGMA(IMEAN) 207 216 227 224 258 232 356 NUMBER 153 79 60 57 106 85 77 %age recorded 60 70 80 90 100 FULL IMEAN 7852 5885 6335 8911 9352 8594 SIGMA(IMEAN) 343 277 299 359 429 362 NUMBER 99 91 104 142 273 282 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 791159 269 37 18 17 11 6 2 3 5 1 1 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.3 for PARTIALS 4.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 12 -0.006 0.044 8 -0.004 0.026 0 0.000 0.000 0 0.000 0.000 37 0.028 -0.028 37 0.004 0.010 0 0.000 0.000 0 0.000 0.000 40 0.011 0.002 34 -0.014 0.021 0 0.000 0.000 0 0.000 0.000 9 -0.035 -0.028 6 -0.042 -0.064 0 0.000 0.000 Number of bad spots = 3 Number of spots with rejected peak pixels due to poor profile fit= 4 1598 Reflections written to MTZ file with batch number 153 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.324 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.324 SDratio 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 2 Nhkl 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.324 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 154 Phi 153.00 to 154.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 0 -1 4 625.2 -609.5 1005 1015 2080 94 1.1 0.0 17.0 13.5 521.2 Background plane gradient too steep Calculated detector error factor is 0.11 but input value of 0.07 will be used 2 Reflections with a mean PKRATIO (uncorrected for detector error) of 8.6 have been rejected as outliers in the determination of the detector error 1628 Spots measured on this image 285 are fully recorded, 8 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 2 132 616 226 221 191 135 66 22 17 BGRATIO 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.9 0.8 0.9 1.0 1.1 1.2 1.6 2.2 1.9 264. 200. 203. 220. 230. 257. 327. 504. 833. 1998. 264. 200. 203. 221. 232. 259. 329. 523. 906. 2060. Maximum Intensity= 236220 Minimum Intensity= -469 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 16 25 33 43 32 37 48 51 285 58611 13458 9686 9079 5354 4739 1454 441 8502 993 392 285 291 278 271 214 175 301 41.7 30.3 30.3 26.6 17.5 15.7 6.1 2.4 18.0 Profile fitted partials: Number 69 139 167 180 214 194 195 185 1343 34432 10561 7842 5406 3260 3901 1334 197 5866 535 255 261 265 270 272 216 183 261 42.8 27.7 21.3 15.8 10.6 11.3 5.6 1.0 14.1 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 16 25 33 43 32 37 48 51 285 58295 13092 9270 8852 5420 4933 1567 541 8440 842 273 263 301 281 274 209 176 281 52.0 39.0 30.6 24.0 16.7 15.5 6.6 2.9 19.0 Summation integration partials Number 69 139 167 180 214 194 195 185 1343 34307 10358 7599 5348 3376 4120 1484 233 5877 535 255 261 265 270 272 216 183 261 42.9 27.2 20.8 15.7 11.0 12.1 6.3 1.2 14.3 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 709 962 2694 2175 2577 4673 9085 SIGMA(IMEAN) 204 218 242 224 233 269 353 NUMBER 140 73 67 70 104 112 87 %age recorded 60 70 80 90 100 FULL IMEAN 7846 9581 7419 7677 8979 8440 SIGMA(IMEAN) 410 421 335 361 416 396 NUMBER 94 107 114 128 247 285 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 811160 275 47 19 12 11 5 4 13 1 0 0 0 0 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.1 for PARTIALS 4.8 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 10 -0.036 0.052 4 0.020 0.067 0 0.000 0.000 0 0.000 0.000 32 0.019 -0.013 36 0.018 0.031 0 0.000 0.000 0 0.000 0.000 45 0.011 0.025 37 -0.008 0.014 0 0.000 0.000 0 0.000 0.000 5 -0.037 -0.017 5 -0.016 -0.078 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 3 1619 Reflections written to MTZ file with batch number 154 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 2 0 0 0 0 0 0 0 2 Nhkls 0 0 1 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.047 SDratio 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 0 0 0 0 2 Nhkl 0 0 0 0 0 0 0 1 Rfactor 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.047 SDratio 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ ************************************************ Integrating Image 155 Phi 154.00 to 155.00 ************************************************ List of BADSPOTS INT and SD are the profile fitted intensity and sigma. A,B,C are the background plane constants. M/100 is the degree of partiality (M=0 for fully recorded). XS, YS are scanner coordinates in pixels wrt origin at the first pixel in the image. BADSPOTS will be written to the output MTZ file, but will be flagged and will be rejected by SCALA by default. H K L M XG YG XS YS INT SD BGRATIO PKRATIO PLANE A B C -3 0 -1 -99 625.9 -610.4 1005 1015 24246 397 1.2 0.0 19.6 15.0 546.1 Background plane gradient too steep Calculated detector error factor is 0.10 but input value of 0.07 will be used 3 Reflections with a mean PKRATIO (uncorrected for detector error) of 7.3 have been rejected as outliers in the determination of the detector error 1638 Spots measured on this image 296 are fully recorded, 10 are OVERLOADS 0 Outside active area Reflections "Outside active area" are those with pixel values less than or equal to 0 This value can be changed with keyword NULLPIX. Analysis of Intensities (Binned on integrated intensities.) SDI is summation integration sigma(I), SDP is profile fitted sigma(I) RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 NO. 0 133 610 234 231 187 139 61 25 18 BGRATIO 0.0 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.2 1.2 PKRATIO 0.0 0.8 0.8 0.9 0.9 1.0 1.3 1.4 2.4 0.0 0. 199. 205. 221. 227. 261. 328. 519. 878. 2069. 0. 200. 206. 222. 229. 260. 332. 527. 975. 2069. Maximum Intensity= 326837 Minimum Intensity= -514 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Profile fitted fully recorded: Number 11 28 33 39 33 45 50 57 296 56539 12678 11836 11823 5999 4267 1059 339 7739 982 357 320 328 284 260 211 178 290 40.3 28.3 32.2 29.1 19.3 15.4 4.6 1.9 17.2 Profile fitted partials: Number 81 119 175 177 225 205 184 176 1342 39689 8709 7467 5438 4456 2802 1427 352 6276 604 232 257 266 287 261 216 185 268 43.3 27.5 20.8 15.7 11.7 9.5 5.9 1.8 14.3 Summation integration fully recorded: Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Overall Number 11 28 33 39 33 45 50 57 296 56271 12325 11288 11587 6026 4524 1135 423 7675 816 271 298 338 293 260 205 180 275 51.7 33.7 32.4 26.2 17.7 15.6 5.1 2.3 17.8 Summation integration partials Number 81 119 175 177 225 205 184 176 1342 39579 8538 7245 5401 4571 3011 1569 419 6300 604 232 257 266 287 261 216 185 268 43.4 26.9 20.3 15.8 12.1 10.3 6.6 2.2 14.5 Intensity as a function of PARTIALITY %age Recorded 5 10 15 20 30 40 50 IMEAN 659 1038 2882 2840 3814 8139 6867 SIGMA(IMEAN) 217 208 234 265 273 452 345 NUMBER 148 83 66 66 104 109 104 %age recorded 60 70 80 90 100 FULL IMEAN 6618 9297 9901 9235 9162 7675 SIGMA(IMEAN) 306 363 433 394 457 364 NUMBER 105 92 102 121 242 296 Histogram of rejected points The number of reflections having a given number of background points rejected Number of points rejected 0 5 10 15 20 25 30 40 50 60 70 80 100 125 150 200 781166 272 40 33 11 10 7 7 8 2 3 0 0 1 0 RFACTOR between profile fitted and summation integration intensities For FULLS 3.5 for PARTIALS 4.4 Analysis of c. of g. shifts for full spots (mm) (Bin size is 72. mm) No. DX DY No. DX DY No. DX DY No. DX DY 0 0.000 0.000 8 -0.015 0.020 9 -0.016 0.072 0 0.000 0.000 0 0.000 0.000 33 0.020 -0.011 39 0.030 0.049 0 0.000 0.000 0 0.000 0.000 35 0.013 0.006 33 -0.003 0.021 0 0.000 0.000 0 0.000 0.000 5 -0.010 0.001 6 -0.019 -0.026 0 0.000 0.000 Number of bad spots = 1 Number of spots with rejected peak pixels due to poor profile fit= 2 1627 Reflections written to MTZ file with batch number 155 Agreement between symmetry related fully recorded reflections ============================================================ RANGES -750 0 1250 2500 5000 10000 20000 40000 80000 Overall Nobs 0 0 4 0 0 0 0 0 0 0 4 Nhkls 0 0 2 0 0 0 0 0 0 0 2 Rfactor 0.000 0.000 0.178 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.178 SDratio 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 Analysis as a function of resolution. Res (Ang) 7.92 5.60 4.57 3.96 3.54 3.23 2.99 2.80 Profile fitted fully recorded: Nobs 0 0 0 2 0 0 2 0 Nhkl 0 0 0 1 0 0 1 0 Rfactor 0.000 0.000 0.000 0.105 0.000 0.000 0.376 0.000 SDratio 0.00 0.00 0.00 0.77 0.00 0.00 0.61 0.00 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ 1906 Reflections generated: 308 Fully recorded 1598 Partials 224 Overlapped reflections 53 Too wide in phi Number of partials extending over 2 to 4 images 1072 165 57 THERE ARE 2030 REFLECTIONS. "MEDIAN" " " " " ": 2 " NADD is currently............. 3 NIVB is now................... 2 *** Warning messages *** INACCURATE CELL PARAMETERS ========================== The following cell parameters are not well defined in the post refinement A B C The largest sd (at any point in the processing) of the cell parameters are: a 0.14A, b 0.14A, c 0.42A, alpha 0.00, beta 0.00, gamma 0.00 (degrees) It may be better to refine the cell using a large width (POSTREF WIDTH) or using the POSTREF SEGMENT option and then fixing the cell parameters (POSTREF FIX ALL) during the processing run as an unstable cell can lead to instability in the refinement of crystal orientation. LARGE ERROR IN YSCALE PARAMETER =============================== YSCALE differs from the default value by a maximum of 0.0018 YSCALE determines the relative pixel size in the fast changing direction in the image. For detectors with equal pixel sizes in X and Y it should be unity. (R-axis detectors are an exception to this). Significantly different values of YSCALE usually indicate errors in cell parameters which are being compensated by changing YSCALE. If YSCALE changes as a function of rotation angle this is almost certainly the reason. Try getting better cell parameters using the POSTREF SEGMENT option. If the images contain a lot of diffuse scatter, then the range of partiality of reflections included in post-refinement should be restricted: eg POSTREF FRMIN 0.4 FRMAX 0.6 to only use reflection between 0.4 and 0.6 recorded. This can improve the cell parameters and give YSCAL values closer to the correct value. *********** END OF PROCESSING ***************** HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1 * Title: native SARS michael robertson's raxis II data * Number of Datasets = 1 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength: 1 Unspecified / Unspecified 94.0378 94.0378 130.2772 90.0000 90.0000 120.0000 1.54180 * Number of Columns = 18 * Number of Reflections = 266171 * Missing value set to NaN in output mtz file * Number of Batches = 155 * Column Labels : H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART FLAG BGPKRATIOS * Column Types : H H H Y B J Q J Q R R R R R R I I R * Cell Dimensions : 94.0378 94.0378 130.2772 90.0000 90.0000 120.0000 * Resolution Range : 0.00051 0.12791 ( 44.227 - 2.796 A ) * There is no sort order recorded in the MTZ header * Space group = P6522 (number 179) Harvest: Can't mkdir /Users/wgscott/DepositFiles/Unspecified - no deposit file created