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 ### CCP4 6.0: Scala              version 6.0       :         ##
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 User: wgscott  Run date: 13/ 3/2006 Run time: 15:33:32 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.



Input commands:
Table of contents of logfile:


                *******************************************
                *    SCALA - continuous scaling program   *
                *                                         *
                *    Version: 3.2.19                      *
                *    Date   : 22/12/2005                  *
                *                                         *
                *   Phil Evans, MRC LMB, Cambridge, UK    *
                *   pre@mrc-lmb.cam.ac.uk                 *
                *                                         *
                *******************************************


"Scala" P.R.Evans (1997), Joint CCP4 and ESF-EACBM Newsletter 33, 22-24


 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /tmp/junk_one4_2_E1_001_sort.mtz 

 * Title:

 .

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 Unspecified
          one4_2_E1
          Unspecified
             49.8863   69.2098   60.0756   90.0000  111.8269   90.0000
             0.91938

 * Number of Columns = 18

 * Number of Reflections = 76391

 * Missing value set to NaN in input mtz file

 * Number of Batches = 200

 * 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

 * Associated datasets :

 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   49.8863   69.2098   60.0756   90.0000  111.8269   90.0000 

 *  Resolution Range :

    0.00032    0.20660     (     55.728 -      2.200 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'C2' (number     5)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib

Reciprocal space symmetry: 
Space group: "C 1 2 1" Point group: "PG2" Laue group: "2/m" 
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" 
  (change of basis may be applied) 

 Spacegroup 5 "C 1 2 1" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,+k,-l    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,-k,+l    
 Data line--- run 1 all
 Data line--- intensities partials # we have few fulls 
 Data line--- cycles 40
 Comment line--- # resolution 19.75 2.9
 Data line--- anomalous on           # this is a native set 
 Comment line--- #sdcorrection NOADJUST full 5.0 0.00 part 7.0 0.00
 Comment line--- #sdcorrection 1.0 0.00   # from a previous run
 Comment line--- # try it with and without the tails correction: this is with
 Comment line--- #scales   rotation spacing 10  bfactor ANISOTROPIC    
 Comment line--- # tails
 Comment line--- #reject larger            
 Comment line--- #reject 2  # reject outliers more than 3sd from mean
 Data line--- exclude eprob 1e-8    # reject very large observations, if probability
 Comment line---                            #    .lt. 10**-8   

Input keyworded commands (click for documentation):

RUN 1 all INTENSITIES partials # we have few fulls CYCLES 40 ANOMALOUS on # this is a native set EXCLUDE eprob 1e-8 # reject very large observations, if probability

Contents



 Run number    1 consists of batches :-
       1      2      3      4      5      6      7      8      9     10     11     12     13     14     15     16
      17     18     19     20     21     22     23     24     25     26     27     28     29     30     31     32
      33     34     35     36     37     38     39     40     41     42     43     44     45     46     47     48
      49     50     51     52     53     54     55     56     57     58     59     60     61     62     63     64
      65     66     67     68     69     70     71     72     73     74     75     76     77     78     79     80
      81     82     83     84     85     86     87     88     89     90     91     92     93     94     95     96
      97     98     99    100    101    102    103    104    105    106    107    108    109    110    111    112
     113    114    115    116    117    118    119    120    121    122    123    124    125    126    127    128
     129    130    131    132    133    134    135    136    137    138    139    140    141    142    143    144
     145    146    147    148    149    150    151    152    153    154    155    156    157    158    159    160
     161    162    163    164    165    166    167    168    169    170    171    172    173    174    175    176
     177    178    179    180    181    182    183    184    185    186    187    188    189    190    191    192
     193    194    195    196    197    198    199    200

===== Dataset: Unspecified/one4_2_E1/Unspecified
     Run(s):    1

* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength:  0.919377  Cell:     49.886    69.210    60.076    90.000   111.827    90.000
*   rms        0.000000   rms       0.000     0.000     0.012     0.000     0.014     0.000
  Wavelength:  0.919380  Cell:     49.886    69.210    60.076    90.000   111.827    90.000

 PROFILE_FITTED intensities will be used


 Fully-recorded and summed partial reflections will be used in scaling

     Summed partials will be checked for consistent MPART flags
     Maximum number of parts in summed partials equivalent to 5.0 degrees
     Summed partials accepted for scaling if total fraction lies between   0.950 and   1.050
     Partials with missing parts in the middle will be rejected

 Overall resolution limits:    55.7278    2.2001



 In solving least-squares equations:-
                      Eigenvalue filter limit:    0.000001
                     No damping of shifts


 At least TWO eigenvalues will be filtered


 VARIANCE weights will be used in scaling

                   Smoothing factors   Maximum fractional distance
             Time:        0.50                  3.0000
         Rotation:        1.00                  3.0000
         Detector:        1.00                  3.0000


   Reflections will be excluded from scaling in all runs if:

     I .lt. sd(I) *      3.000

 Reflections judged implausibly large will be rejected from scaling and merging
     Maximum normalised F (ie E) for acentric reflection     4.292
     Maximum normalised F (ie E) for centric reflection      5.731
     Minimum probability before reflection is rejected   0.100E-07


 Outlier rejection limits
 ========================

 --| In scaling |--
   ==== For all observations including I+ & I-  ====
    Reflections measured 3 or more times:     6.000   maximum deviation from weighted mean of all other observations
    Reflections measured twice:     6.000   maximum deviation from weighted mean
          2   first refinement cycle to reject outliers

 --| In merging |--
   ==== Within each I+ & I- set ====
    Reflections measured 3 or more times:     6.000   maximum deviation from weighted mean of all other observations
    Reflections measured twice:     6.000   maximum deviation from weighted mean
   ==== For all observations including I+ & I- ====
    Maximum deviation will be determined from observed anomalous differences, see below



 Run     1, spindle axis is closest to b*, angle     23.8


 Standard deviations will be adjusted to SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2] as follows:-
                        Fulls                          Partials
        Run    SdFac       SdB     SdAdd        SdFac      SdB      SdAdd

          1   1.00000   0.00000   0.02000      1.00000   0.00000   0.02000



 Layout of scale factors
 =======================


 Run number    1    Dataset: Unspecified/one4_2_E1/Unspecified

 Relative B-factor:    10 factors at intervals of    22.22 on rotation
 Scales:
     Along rotation axis:    41 scales at intervals of     5.00
     No variation of scale with detector coordinate

 ===========================================



 Working array size =         54

 Note that the number of ranges is one less than the number of scale factors








 Initial scales for run     1
     1.0000    0.9710    1.0409    1.1046    1.0961    1.1933    1.2151    1.2767    1.3603    1.4115
     1.4723    1.3727    1.2771    1.2250    1.1395    1.1190    1.1726    1.1949    1.2554    1.4431
     1.4264    1.3882    1.4022    1.4786    1.5711    1.5057    1.5680    1.5635    1.4824    1.5413
     1.5290    1.3431    1.3034    1.4138    1.4725    1.4865    1.3142    1.2008    1.2812    1.3048
     1.2453





  =====  Cycle     1  =====
 Residual Sum( w Del**2) =      0.340E+06, restraint residual =       0.00    , total residual =       0.492E+06
 Sum( w Del**2) / (m-n) =       11.61    
    2 eigenvalues filtered out, smallest =  -0.368E-09, largest filtered =    0.144E-09   Damping factor =   0.000
    29381 observations used from     7179 independent reflections
 Whole reflections rejected (all observations):
             2413    too weak
                0    outliers

 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :     21.942    51.497 (parameter    35   K1.25.1 )


FORMATTED      UNKNOWN file opened on unit   1

Logical name: SCALES, Filename: SCALES




  =====  Cycle     2  =====
 Residual Sum( w Del**2) =      0.797E+05, restraint residual =       0.00    , total residual =       0.201E+06
 Sum( w Del**2) / (m-n) =       3.422    
    2 eigenvalues filtered out, smallest =   0.929E-10, largest filtered =    0.665E-09   Damping factor =   0.000
    23351 observations used from     5769 independent reflections
 Whole reflections rejected (all observations):
             2413    too weak
             1410    outliers

                8    Emax limit
 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      1.751     3.846 (parameter     8   B1.8    )



  =====  Cycle     3  =====
 Residual Sum( w Del**2) =      0.805E+05, restraint residual =       0.00    , total residual =       0.203E+06
 Sum( w Del**2) / (m-n) =       3.433    
    2 eigenvalues filtered out, smallest =   0.322E-09, largest filtered =    0.506E-09   Damping factor =   0.000
    23498 observations used from     5804 independent reflections
 Whole reflections rejected (all observations):
             2413    too weak
             1375    outliers

               12    Emax limit
 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      0.473     1.513 (parameter     4   B1.4    )



  =====  Cycle     4  =====
 Residual Sum( w Del**2) =      0.805E+05, restraint residual =       0.00    , total residual =       0.203E+06
 Sum( w Del**2) / (m-n) =       3.433    
    2 eigenvalues filtered out, smallest =   0.366E-10, largest filtered =    0.635E-09   Damping factor =   0.000
    23495 observations used from     5803 independent reflections
 Whole reflections rejected (all observations):
             2413    too weak
             1376    outliers

               12    Emax limit
 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      0.215     0.526 (parameter    25   K1.15.1 )



  =====  Cycle     5  =====
 Residual Sum( w Del**2) =      0.806E+05, restraint residual =       0.00    , total residual =       0.203E+06
 Sum( w Del**2) / (m-n) =       3.435    
    2 eigenvalues filtered out, smallest =  -0.503E-09, largest filtered =    0.631E-10   Damping factor =   0.000
    23508 observations used from     5806 independent reflections
 Whole reflections rejected (all observations):
             2413    too weak
             1373    outliers

               12    Emax limit
 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      0.065     0.388 (parameter    25   K1.15.1 )



  =====  Cycle     6  =====
 Residual Sum( w Del**2) =      0.804E+05, restraint residual =       0.00    , total residual =       0.202E+06
 Sum( w Del**2) / (m-n) =       3.431    
    2 eigenvalues filtered out, smallest =  -0.355E-09, largest filtered =   -0.407E-10   Damping factor =   0.000
    23496 observations used from     5803 independent reflections
 Whole reflections rejected (all observations):
             2413    too weak
             1376    outliers

               12    Emax limit
 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      0.047     0.262 (parameter    35   K1.25.1 )



=== Shifts for cycle    6


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.533    -0.039     0.166    -1.187    -3.159    -2.373    -2.821    -1.212    -1.812    -1.779
 Shift    :    -0.001     0.000    -0.001     0.011    -0.004     0.023    -0.012    -0.001    -0.001     0.000
 New value:    -0.534    -0.039     0.165    -1.176    -3.164    -2.350    -2.833    -1.213    -1.813    -1.779
 Error    :     0.137     0.129     0.131     0.140     0.141     0.142     0.133     0.119     0.122     0.148
 Number   :      3216      5840      6281      6043      5986      6242      6622      6855      6122      3272

 Parameter:    K1.1.1    K1.2.1    K1.3.1    K1.4.1    K1.5.1    K1.6.1    K1.7.1    K1.8.1    K1.9.1    K1.10.1 
 Old value:     1.000     0.900     0.968     0.865     0.939     0.884     0.927     0.911     0.918     0.971
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     1.000     0.900     0.968     0.865     0.939     0.884     0.927     0.911     0.918     0.971
 Error    :     0.015     0.012     0.013     0.011     0.013     0.012     0.013     0.012     0.012     0.014
 Number   :      1006      1589      2076      2086      2054      2086      2080      2054      2006      2011

 Parameter:    K1.11.1   K1.12.1   K1.13.1   K1.14.1   K1.15.1   K1.16.1   K1.17.1   K1.18.1   K1.19.1   K1.20.1 
 Old value:     0.940     0.961     0.931     0.876     0.896     0.851     0.836     0.857     0.840     0.848
 Shift    :     0.000    -0.001     0.001    -0.001     0.002    -0.001     0.001    -0.001     0.001     0.000
 New value:     0.940     0.960     0.932     0.875     0.898     0.850     0.838     0.856     0.841     0.848
 Error    :     0.013     0.014     0.013     0.012     0.013     0.011     0.011     0.012     0.012     0.012
 Number   :      1976      1948      1913      1896      1878      1841      1851      1876      1906      1917

 Parameter:    K1.21.1   K1.22.1   K1.23.1   K1.24.1   K1.25.1   K1.26.1   K1.27.1   K1.28.1   K1.29.1   K1.30.1 
 Old value:     0.891     0.917     0.883     0.970     0.922     0.989     0.955     1.036     1.044     1.072
 Shift    :     0.000     0.000     0.001    -0.001     0.003    -0.003     0.002    -0.002     0.000    -0.001
 New value:     0.891     0.917     0.884     0.969     0.925     0.985     0.957     1.035     1.044     1.071
 Error    :     0.013     0.014     0.012     0.014     0.013     0.014     0.013     0.014     0.014     0.014
 Number   :      1898      1910      1952      1995      2042      2012      2091      2117      2156      2176

 Parameter:    K1.31.1   K1.32.1   K1.33.1   K1.34.1   K1.35.1   K1.36.1   K1.37.1   K1.38.1   K1.39.1   K1.40.1 
 Old value:     1.156     1.182     1.197     1.275     1.222     1.401     1.268     1.073     1.162     1.116
 Shift    :     0.000     0.001     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     1.156     1.183     1.197     1.275     1.222     1.401     1.268     1.073     1.162     1.116
 Error    :     0.015     0.015     0.015     0.016     0.015     0.019     0.017     0.013     0.015     0.015
 Number   :      2235      2217      2234      2240      2195      2162      2167      2119      2077      1607

 Parameter:    K1.41.1 
 Old value:     1.122
 Shift    :     0.000
 New value:     1.122
 Error    :     0.016
 Number   :       986

Final scale factors

************************************************************************************************************************ Final scale factors: ==================== ============ Run 1 ============= Relative B-factors: 1 2 3 4 5 6 7 8 9 10 B-smooth: -0.5 -0.1 0.0 -1.2 -2.9 -2.5 -2.6 -1.4 -1.7 -1.8 B-factor: -0.5 0.0 0.2 -1.2 -3.2 -2.4 -2.8 -1.2 -1.8 -1.8 sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 Position: 295.0 317.2 339.4 361.7 383.9 406.1 428.3 450.6 472.8 495.0 Scales -- smoothed, individual, (sd): 1 2 3 4 5 6 7 8 0.971 0.934 0.930 0.900 0.911 0.904 0.914 0.916 1.000 0.900 0.968 0.865 0.939 0.884 0.927 0.911 (0.015) (0.012) (0.013) (0.011) (0.013) (0.012) (0.013) (0.012) Rotation 295.00 300.00 305.00 310.00 315.00 320.00 325.00 330.00 9 10 11 12 13 14 15 16 0.927 0.953 0.951 0.950 0.925 0.892 0.882 0.857 0.918 0.971 0.940 0.960 0.932 0.875 0.898 0.850 (0.012) (0.014) (0.013) (0.014) (0.013) (0.012) (0.013) (0.011) Rotation 335.00 340.00 345.00 350.00 355.00 360.00 365.00 370.00 17 18 19 20 21 22 23 24 0.844 0.849 0.845 0.855 0.887 0.904 0.908 0.940 0.838 0.856 0.841 0.848 0.891 0.917 0.884 0.969 (0.011) (0.012) (0.012) (0.012) (0.013) (0.014) (0.012) (0.014) Rotation 375.00 380.00 385.00 390.00 395.00 400.00 405.00 410.00 25 26 27 28 29 30 31 32 0.946 0.966 0.978 1.019 1.048 1.082 1.142 1.180 0.925 0.985 0.957 1.035 1.044 1.071 1.156 1.183 (0.013) (0.014) (0.013) (0.014) (0.014) (0.014) (0.015) (0.015) Rotation 415.00 420.00 425.00 430.00 435.00 440.00 445.00 450.00 33 34 35 36 37 38 39 40 1.210 1.246 1.267 1.330 1.245 1.128 1.132 1.126 1.197 1.275 1.222 1.401 1.268 1.073 1.162 1.116 (0.015) (0.016) (0.015) (0.019) (0.017) (0.013) (0.015) (0.015) Rotation 455.00 460.00 465.00 470.00 475.00 480.00 485.00 490.00 41 1.120 1.122 (0.016) Rotation 495.00 ================================================================================ ================================================================================ ================================================================================ ------ Analysis Pass ------ ================================================================================ ================================================================================ ================================================================================ Fully-recorded and summed partial reflections will be used in analysis Summed partials will be checked for consistent MPART flags sets with consistent MPART flags will be accepted sets with inconsistent MPART flags will be tested on the total fraction Summed partials must contain not more than 5 parts Summed partials accepted if total fraction lies between 0.950 and 1.050 Partials with missing parts in the middle will be accepted Outliers will be omitted from output file Reduced indices hkl will be output (ie reduced to asymmetric unit as in input file) Intensity bins, WILSON mode, mid-bin intensity = 11899. Outliers with two observations will be kept =========================== Normal probability analysis ====== Run number: 1, Fulls ====== Number Slope Intercept All data: 10143 2.562 -0.263 Data within expected delta 0.90: 6409 2.450 -0.286 ====== Run number: 1, Partials ====== Number Slope Intercept All data: 36414 2.391 0.012 Data within expected delta 0.90: 23010 2.256 0.017 Update of SDcorrection parameters: Fulls Partials initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200 changed to: 2.4499 2.2562 ========================================== ================================================ Normal probability analysis of anomalous differences ====== Anomalous differences ====== Number Slope Intercept All data: 9115 1.257 -0.021 Data within expected delta 0.90: 5759 1.084 -0.022 Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 1.084 (AnomProbSlope) ==== For all observations including I+ & I- ==== Reflections measured 3 or more times: 12.012 maximum deviation from weighted mean of all other observations Reflections measured twice: 12.012 maximum deviation from weighted mean ================================================================================ ================================================================================ ================================================================================ ------ Final Pass for statistics of merging ------ ================================================================================ ================================================================================ ================================================================================ FORMATTED UNKNOWN file opened on unit 15 Logical name: ROGUES, Filename: ROGUES FORMATTED UNKNOWN file opened on unit 9 Logical name: ANOMPLOT, Filename: ANOMPLOT FORMATTED UNKNOWN file opened on unit 8 Logical name: NORMPLOT, Filename: NORMPLOT ******************************************************************************** ******************************************************************************** Statistics for all datasets FORMATTED UNKNOWN file opened on unit 10 Logical name: CORRELPLOT, Filename: CORRELPLOT Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 179 6.399 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 161 6.574 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 159 6.556 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 178 6.582 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 161 4.375 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 181 4.581 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 182 4.660 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 2 4.379 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 163 4.377 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 180 5.491 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 157 5.636 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 176 5.683 acentric Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 163 5.659 acentric Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 148 4.907 acentric Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 165 5.002 acentric Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 166 4.918 acentric Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 150 5.015 acentric WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E1_001_scala.mtz * Title: . * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified one4_2_E1 Unspecified 49.8863 69.2098 60.0756 90.0000 111.8269 90.0000 0.91938 * Number of Columns = 9 * Number of Reflections = 9625 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) * Column Types : H H H J Q K M K M * Associated datasets : 0 0 0 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 49.8863 69.2098 60.0756 90.0000 111.8269 90.0000 * Resolution Range : 0.00032 0.20660 ( 55.769 - 2.200 A ) * Sort Order : 1 2 3 4 5 * Space group = 'C2' (number 5) Number of observations read : 76391 Number of unique reflections read : 9714 Number of observations output : 9625 Number of outliers rejected : 6 Number of observations rejected on Emax limit : 17 Number of observations outside resolution limits : 0 Number of outliers rejected between I+ & I- : 5 (observations outside resolution limits are omitted from the output file) Numbers of observations (including parts of reflections) marked in the FLAG column By default all flagged observations are rejected Observations may be counted in more than one category Flagged Accepted Maximum MaxAccepted BGratio too large 0 0 1.800 1.800 PKratio too large 63 0 9.050 2.030 Negative < 5sigma 24 0 BG gradient too large 7 0 0.077 0.029 Profile-fitted overloads 240 0 Spots on edge 3320 0 Statistics below are accumulated from:- 9582 unique reflections, 38611 observations (of which 10727 are fully recorded, 27884 are summed partials, 0 are scaled partials) this excludes 29 good observations measured once only Maximum number of parts in a partially recorded reflection: 5 5 partial sets with too many parts 996 partial sets with total fraction too small 129 partial sets with total fraction too large ================================================================================ Analysis of applied scale factors (including input scale) Mean scale factors analysed by Batch for each run and resolution Rotation 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 dmax 6.96 0.97 0.96 0.95 0.94 0.94 0.94 0.93 0.93 0.94 0.93 0.93 0.92 0.92 0.91 0.90 0.90 0.90 0.90 4.92 0.97 0.97 0.96 0.95 0.94 0.94 0.94 0.94 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.90 0.90 0.91 4.02 0.98 0.97 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.94 0.93 0.92 0.91 0.91 0.90 0.90 0.91 3.48 0.98 0.97 0.96 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.93 0.92 0.92 0.91 0.91 0.91 0.91 3.11 0.99 0.98 0.97 0.96 0.95 0.95 0.95 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.91 0.91 2.84 0.99 0.98 0.97 0.97 0.96 0.95 0.95 0.95 0.95 0.95 0.94 0.94 0.93 0.92 0.91 0.91 0.91 0.91 2.63 1.00 0.99 0.98 0.97 0.96 0.96 0.96 0.96 0.95 0.95 0.95 0.94 0.93 0.92 0.91 0.91 0.91 0.91 2.46 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.95 0.95 0.94 0.93 0.92 0.92 0.91 0.91 0.91 2.32 1.01 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.95 0.94 0.94 0.93 0.92 0.92 0.91 0.92 2.20 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.94 0.93 0.92 0.92 0.92 0.92 Overall 0.99 0.99 0.98 0.97 0.96 0.96 0.95 0.95 0.95 0.95 0.95 0.94 0.93 0.92 0.91 0.91 0.91 0.91 Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 dmax 6.96 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.92 0.92 0.92 0.92 4.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.92 0.92 0.91 0.91 4.02 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.91 0.91 0.91 0.91 0.91 0.92 0.92 0.91 0.91 0.91 3.48 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 3.11 0.91 0.91 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 2.84 0.91 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 2.63 0.91 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 2.46 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 2.32 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 2.20 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 Overall 0.91 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 dmax 6.96 0.92 0.92 0.92 0.92 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 4.92 0.91 0.92 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.96 0.96 4.02 0.91 0.92 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 3.48 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 3.11 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97 2.84 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 2.63 0.91 0.91 0.91 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.98 2.46 0.91 0.91 0.91 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.98 2.32 0.91 0.91 0.91 0.92 0.92 0.93 0.94 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.98 0.98 2.20 0.91 0.91 0.91 0.92 0.92 0.93 0.94 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99 Overall 0.91 0.91 0.91 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97 Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 dmax 6.96 0.95 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.90 0.89 0.90 0.89 0.89 0.89 0.89 0.88 4.92 0.96 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.91 0.90 0.90 0.91 0.90 0.90 0.90 4.02 0.96 0.96 0.96 0.96 0.95 0.95 0.94 0.93 0.93 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.91 3.48 0.96 0.97 0.97 0.96 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 3.11 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.95 2.84 0.97 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.95 0.95 0.95 0.95 0.96 0.96 0.96 0.96 2.63 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.97 0.98 2.46 0.98 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.97 0.97 0.98 0.98 0.98 0.98 0.99 0.99 0.99 2.32 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.01 2.20 0.99 1.00 1.00 1.00 1.00 1.00 1.00 0.99 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.03 Overall 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.97 Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 dmax 6.96 0.88 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.86 0.87 0.87 0.86 4.92 0.90 0.89 0.88 0.88 0.88 0.88 0.88 0.87 0.88 0.88 0.88 0.88 0.89 0.88 0.89 0.89 0.88 0.89 4.02 0.91 0.91 0.90 0.90 0.89 0.90 0.90 0.90 0.90 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.91 0.91 3.48 0.93 0.92 0.92 0.91 0.92 0.92 0.92 0.92 0.92 0.93 0.93 0.93 0.94 0.94 0.94 0.94 0.94 0.94 3.11 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.96 0.97 0.97 2.84 0.96 0.96 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.00 2.63 0.98 0.98 0.98 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.03 1.03 2.46 1.00 1.00 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 2.32 1.01 1.01 1.01 1.01 1.02 1.03 1.03 1.03 1.04 1.05 1.06 1.07 1.08 1.08 1.08 1.09 1.09 1.09 2.20 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.07 1.08 1.09 1.10 1.11 1.11 1.12 1.12 1.12 1.12 Overall 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 0.99 1.00 1.01 1.01 1.02 1.01 1.02 1.01 Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 dmax 6.96 0.86 0.86 0.86 0.87 0.87 0.87 0.88 0.89 0.89 0.90 0.90 0.91 0.92 0.92 0.92 0.92 0.92 0.92 4.92 0.89 0.88 0.89 0.89 0.89 0.90 0.91 0.91 0.92 0.92 0.93 0.94 0.94 0.94 0.94 0.94 0.94 0.94 4.02 0.91 0.92 0.91 0.92 0.92 0.93 0.93 0.94 0.94 0.95 0.96 0.96 0.97 0.97 0.97 0.96 0.96 0.97 3.48 0.94 0.94 0.94 0.95 0.95 0.95 0.96 0.97 0.97 0.98 0.98 0.99 0.99 0.99 1.00 0.99 0.99 0.99 3.11 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.01 2.84 1.00 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.04 1.04 1.05 2.63 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.08 1.07 1.07 2.46 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.10 1.10 1.10 1.11 1.11 1.11 1.10 1.10 1.10 2.32 1.09 1.09 1.09 1.10 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.14 1.13 1.13 1.13 2.20 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.16 1.16 Overall 1.02 1.02 1.01 1.02 1.03 1.03 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.06 1.07 1.06 Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 dmax 6.96 0.92 0.92 0.93 0.93 0.94 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99 4.92 0.94 0.94 0.95 0.95 0.96 0.97 0.98 0.98 0.98 0.98 0.99 0.98 0.99 0.99 1.00 1.00 1.01 1.01 4.02 0.97 0.97 0.97 0.98 0.99 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.03 1.03 1.04 3.48 0.99 0.99 1.00 1.00 1.01 1.02 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.06 1.06 3.11 1.02 1.02 1.02 1.03 1.04 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.09 2.84 1.04 1.05 1.05 1.06 1.06 1.07 1.08 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.13 2.63 1.07 1.07 1.07 1.08 1.09 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.14 1.14 1.15 1.15 2.46 1.10 1.10 1.10 1.11 1.12 1.13 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.16 1.17 1.18 1.19 1.19 2.32 1.13 1.13 1.13 1.14 1.15 1.16 1.17 1.17 1.17 1.17 1.18 1.18 1.18 1.20 1.20 1.21 1.22 1.22 2.20 1.16 1.16 1.16 1.17 1.18 1.19 1.20 1.20 1.21 1.21 1.21 1.21 1.22 1.22 1.23 1.24 1.25 1.26 Overall 1.06 1.06 1.07 1.08 1.08 1.08 1.10 1.10 1.11 1.10 1.11 1.11 1.12 1.12 1.13 1.14 1.14 1.14 Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 dmax 6.96 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.03 1.04 1.05 1.05 1.06 1.06 1.06 1.07 1.08 1.09 4.92 1.01 1.01 1.02 1.02 1.02 1.03 1.04 1.04 1.05 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.10 1.11 4.02 1.04 1.04 1.04 1.05 1.05 1.06 1.07 1.07 1.09 1.09 1.10 1.11 1.11 1.12 1.11 1.12 1.12 1.13 3.48 1.07 1.07 1.07 1.07 1.08 1.09 1.10 1.10 1.11 1.12 1.13 1.14 1.13 1.14 1.14 1.14 1.15 1.16 3.11 1.10 1.10 1.10 1.10 1.11 1.12 1.13 1.14 1.14 1.15 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.18 2.84 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.17 1.17 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.20 2.63 1.16 1.16 1.17 1.17 1.17 1.18 1.19 1.20 1.21 1.21 1.22 1.22 1.22 1.23 1.22 1.23 1.23 1.23 2.46 1.19 1.20 1.20 1.20 1.20 1.21 1.22 1.23 1.24 1.24 1.25 1.25 1.26 1.26 1.26 1.25 1.25 1.26 2.32 1.23 1.23 1.23 1.24 1.24 1.25 1.25 1.26 1.27 1.28 1.28 1.29 1.29 1.29 1.28 1.28 1.28 1.28 2.20 1.26 1.27 1.27 1.27 1.27 1.28 1.29 1.30 1.31 1.31 1.32 1.32 1.32 1.32 1.32 1.31 1.31 1.31 Overall 1.15 1.16 1.15 1.16 1.16 1.17 1.17 1.19 1.20 1.20 1.20 1.22 1.22 1.21 1.22 1.21 1.22 1.22 Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 dmax 6.96 1.09 1.10 1.12 1.12 1.13 1.15 1.16 1.17 1.18 1.19 1.19 1.19 1.20 1.20 1.21 1.22 1.22 1.23 4.92 1.12 1.12 1.13 1.14 1.16 1.17 1.18 1.18 1.19 1.20 1.21 1.21 1.22 1.22 1.22 1.24 1.24 1.25 4.02 1.14 1.15 1.15 1.16 1.18 1.19 1.20 1.20 1.21 1.22 1.22 1.23 1.23 1.24 1.24 1.26 1.26 1.27 3.48 1.16 1.17 1.18 1.19 1.20 1.21 1.22 1.22 1.23 1.24 1.24 1.25 1.25 1.25 1.26 1.27 1.28 1.29 3.11 1.18 1.19 1.20 1.21 1.22 1.23 1.24 1.24 1.25 1.26 1.26 1.27 1.27 1.27 1.28 1.29 1.29 1.30 2.84 1.21 1.21 1.22 1.23 1.24 1.25 1.26 1.26 1.27 1.28 1.28 1.28 1.29 1.29 1.30 1.31 1.32 1.32 2.63 1.23 1.24 1.25 1.26 1.26 1.27 1.28 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.32 1.33 1.33 1.34 2.46 1.26 1.26 1.27 1.28 1.29 1.30 1.30 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.34 1.34 1.35 1.36 2.32 1.29 1.29 1.30 1.30 1.31 1.32 1.32 1.33 1.33 1.34 1.34 1.34 1.34 1.35 1.36 1.37 1.37 1.38 2.20 1.32 1.31 1.32 1.33 1.33 1.34 1.35 1.35 1.35 1.36 1.36 1.36 1.37 1.37 1.38 1.39 1.39 1.40 Overall 1.23 1.23 1.23 1.25 1.26 1.27 1.27 1.28 1.29 1.29 1.29 1.30 1.30 1.31 1.31 1.32 1.32 1.33 Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 dmax 6.96 1.24 1.25 1.26 1.26 1.26 1.26 1.27 1.28 1.29 1.30 1.31 1.32 1.35 1.35 1.34 1.32 1.30 1.27 4.92 1.26 1.27 1.28 1.28 1.28 1.29 1.29 1.29 1.30 1.32 1.34 1.35 1.36 1.37 1.36 1.35 1.32 1.30 4.02 1.28 1.28 1.29 1.30 1.30 1.30 1.31 1.32 1.32 1.35 1.36 1.37 1.39 1.39 1.38 1.37 1.35 1.32 3.48 1.30 1.30 1.31 1.32 1.32 1.32 1.33 1.34 1.35 1.36 1.38 1.40 1.41 1.42 1.41 1.39 1.37 1.35 3.11 1.32 1.33 1.33 1.33 1.34 1.35 1.35 1.36 1.37 1.39 1.40 1.42 1.43 1.44 1.44 1.41 1.39 1.37 2.84 1.33 1.35 1.35 1.36 1.36 1.37 1.37 1.38 1.39 1.41 1.43 1.44 1.46 1.47 1.46 1.44 1.42 1.39 2.63 1.35 1.37 1.37 1.38 1.38 1.39 1.40 1.40 1.42 1.44 1.45 1.47 1.49 1.49 1.49 1.47 1.44 1.42 2.46 1.37 1.39 1.39 1.40 1.40 1.41 1.42 1.43 1.44 1.46 1.48 1.50 1.51 1.52 1.51 1.49 1.47 1.45 2.32 1.39 1.40 1.41 1.42 1.43 1.43 1.44 1.45 1.47 1.48 1.51 1.52 1.54 1.55 1.54 1.52 1.50 1.47 2.20 1.41 1.43 1.44 1.44 1.45 1.46 1.46 1.48 1.50 1.51 1.53 1.55 1.57 1.58 1.57 1.55 1.52 1.50 Overall 1.35 1.36 1.37 1.37 1.37 1.39 1.38 1.40 1.41 1.42 1.44 1.47 1.48 1.48 1.49 1.45 1.44 1.42 Rotation 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 dmax 6.96 1.24 1.21 1.19 1.17 1.15 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.14 1.14 1.14 1.14 1.13 4.92 1.27 1.24 1.20 1.19 1.17 1.16 1.15 1.16 1.16 1.16 1.17 1.17 1.17 1.16 1.16 1.16 1.16 1.15 4.02 1.29 1.26 1.23 1.21 1.19 1.18 1.18 1.18 1.18 1.18 1.19 1.19 1.19 1.19 1.18 1.18 1.17 1.18 3.48 1.31 1.28 1.25 1.23 1.21 1.20 1.20 1.20 1.20 1.21 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.20 3.11 1.34 1.31 1.28 1.25 1.23 1.22 1.22 1.22 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22 2.84 1.36 1.33 1.30 1.28 1.26 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.25 1.25 1.25 1.24 1.24 2.63 1.39 1.35 1.32 1.30 1.28 1.27 1.27 1.27 1.27 1.27 1.28 1.28 1.28 1.28 1.27 1.27 1.27 1.27 2.46 1.41 1.38 1.35 1.32 1.30 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.30 1.30 1.30 1.29 1.29 1.29 2.32 1.44 1.41 1.38 1.35 1.33 1.32 1.31 1.32 1.32 1.32 1.33 1.33 1.33 1.32 1.32 1.32 1.31 1.31 2.20 1.46 1.43 1.40 1.37 1.35 1.34 1.34 1.34 1.35 1.34 1.35 1.35 1.35 1.35 1.35 1.34 1.34 1.34 Overall 1.37 1.35 1.31 1.29 1.28 1.26 1.25 1.25 1.26 1.27 1.28 1.27 1.27 1.27 1.26 1.26 1.25 1.25 Rotation 199 200 dmax 6.96 1.13 1.13 4.92 1.15 1.15 4.02 1.17 1.17 3.48 1.19 1.20 3.11 1.22 1.22 2.84 1.24 1.24 2.63 1.26 1.26 2.46 1.29 1.29 2.32 1.31 1.31 2.20 1.34 1.33 Overall 1.25 1.25

Scale factors by batch

Scale factors analysed by Batch for each run ============================================ Note that 0k below is calculated for the centre of each rotation range, at theta = 0 (for the B-factor) and at the centre of the detector: This will be inappropriate if the detector is not centred on the beam, and the scale varies across the detector Mn(k) is average applied scale, including any input scale 0k is the scale calculated from this scaling run For inline graphs use a Java browser Total -1.509 1.0991 0.9966 38654 6 Bfactor Mn(k) 0k Number NumReject

Agreement by batch

Agreement between batches ------------------------- RMS scatters are shown as SIGMA and SIGM0 for differences from Mn(I+),Mn(I-) and Mn(Imean) respectively. Rmerge in this table is the difference from Mn(Imean), but in later tables Rmerge is the difference from Mn(I+),Mn(I-). NFR,NPR count those (mixed & unmixed sets) included in SIGMA NR those in SIGM0 and Rmerge (mixed & unmixed FULLY/PARTIAL SETS) NBREJ number of reflections rejected for bad agreement NBRJM number of reflections rejected for M .gt. 1 (neither valid fully nor partial) For inline graphs use a Java browser Overall 8506.8 818.1 10139 26260 979.8 8.68 0.052 38611 6 0 0.000 Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rmerge NR NBREJ NBRJM FracRejtd ================================================================================ Rcum :- R-merge up to this range, Ranom :- Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-)) Rfull :- R-merge for fulls only, Nref :- number of independent hkl's SIGMA :- rms scatter of observations sd :- average standard deviation derived from experimental SDs, after :- application of SDFAC SDADD FRCBIAS :- Mean( Mn(If) - Ip )/Mean( Mn(I) ) for Nbias mixed sets only (If is a full if present, else the partial with the smallest number of parts)

Agreement by resolution

By 4SINTH/LASQ bins (all statistics use Mn(I+),Mn(I-)etc) ______________________________________________________________ For inline graphs use a Java browser Overall: 0.041 0.040 0.041 0.035 9113 8500. 818.1 10.4 644. 16.9 36399 8918 421 -0.029 17184 Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I)/sd Nmeas Nref Ncent FRCBIAS Nbias

Agreement by intensity

BY INTENSITY ranges (all statistics use Mn(I+),Mn(I-)etc) ______________________________________________________________ For inline graphs use a Java browser Overall 0.041 0.040 0.035 9113 8500. 818.1 10.4 644.1 36399 8918 421 -0.029 17184 -242.7 Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS

Completeness & multiplicity

Completeness and multiplicity, including reflections measured only once ======================================================================= %poss is completeness in the shell, Cm%poss in cumulative to that resolution The anomalous completeness values (AnomCmpl) are the percentage of possible anomalous differences measured AnomFrc is the % of measured acentric reflections for which an anomalous difference has been measured Rmeas: redundancy-independent (multiplicity-weighted) Rmerge or R(r.i.m.) (Rmeas is relative to I+ or I-, RmeasO is relative to overall mean) PCV: pooled coefficient of variation (PCV is relative to I+ or I-, PCV0 is relative to overall mean) PCV is a multiplicity-weighted RMS Rmerge Rpim: precision-indicating (multiplicity-weighted) Rmerge (Rpim is relative to I+ or I-, RpimO is relative to overall mean) See:- "Improved R-factors for diffraction data analysis in macromolecular crystallography" Kay Diederichs & P. Andrew Karplus, Nature Structural Biology, 4, 269-275 (1997) "On the use of the merging R factor as a qualityindicator for X-ray data" Manfred Weiss & Rolf Hilgenfeld, J.Appl.Cryst. 30, 203-205 (1997) "Global Indicators of X-ray data quality" Manfred Weiss, J.Appl.Cryst. 34, 130-135 (2001) For inline graphs use a Java browser Overall 38654 9625 430 99.2 99.2 4.0 98.4 98.4 2.0 0.055 0.060 0.041 0.036 0.029 0.058 0.068 Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0 Correlation coefficients for anomalous differences & Imean between random subsets within dataset =============================================================================================== The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets by comparing the RMS value projected on the line with slope = 1 ("correlation") with the RMS value perpendicular to this ("error"). This ratio will be > 1 if there is an anomalous signal For inline graphs use a Java browser

Axial reflections

For inline graphs use a Java browser For inline graphs use a Java browser For inline graphs use a Java browser

Analysis of standard deviations

ANALYSIS OF STANDARD DEVIATIONS =============================== This plots the distribution of the number of observations with Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] in ranges from -5 to +5 . If the SD is a true estimate of the error, this distribution should have Mean=0.0 and Sigma=1.0 for all ranges of intensity. The analysis is repeated for ranges of increasing Imean. The Mean is expected to increase with Imean since the latter is a weighted mean and sd(Ihl) & Ihl are correlated. If the Sigma increases with Imean, increase the value of SdAdd. Current values of SD corrections are:-SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2] Fulls Partials Run SdFac SdB SdAdd SdFac SdB SdAdd 1 2.44991 0.00000 0.02000 2.25616 0.00000 0.02000 For inline graphs use a Java browser TOTALS: 0 -264. 515603. 24914. 10139 -0.12 1.07 20894. 26260 0.05 1.01 Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial Fully_recordeds Partially_recordeds In the following analyses, Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] Chi**2 analysis by position of detector (Xdet, Ydet) Each entry is 10 * Chi**2 (ie relative discrepancy **2) Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918 Ydet 153 0 0 0 0 0 0 8 9 14 0 11 13 8 20 0 0 0 0 0 0 307 0 0 0 0 6 7 9 9 12 14 7 11 9 9 11 0 0 0 0 0 460 0 0 0 7 11 10 10 12 13 16 9 8 9 11 10 8 0 0 0 0 614 0 0 10 10 10 12 14 15 19 17 12 16 15 12 7 8 7 0 0 0 768 0 9 8 9 11 11 15 10 15 15 12 10 9 11 11 10 9 10 0 0 921 4 9 9 10 11 8 15 13 13 8 14 11 13 10 9 10 8 7 10 0 1075 9 8 9 9 12 11 23 16 8 11 8 12 22 10 9 9 8 8 5 0 1228 8 9 10 11 9 11 13 13 14 7 10 13 16 9 9 12 9 7 8 0 1382 10 8 10 12 12 13 11 9 11 43 16 11 13 11 10 10 14 10 9 0 1536 8 8 10 11 11 13 14 10 11 22 10 12 12 13 12 11 9 10 10 0 1689 7 11 9 12 12 15 17 16 22 65 16 11 13 11 9 11 11 9 10 0 1843 7 8 8 11 9 12 12 13 17 7 18 19 15 9 11 14 8 9 8 0 1996 7 9 8 12 10 10 24 15 13 9 8 18 23 14 13 9 11 8 8 0 2150 8 9 8 13 11 14 13 13 18 9 11 16 15 8 7 9 9 10 1 0 2304 0 8 9 9 9 11 11 14 14 10 19 16 15 12 10 8 9 6 0 0 2457 0 0 10 11 11 15 12 18 16 37 19 22 10 12 9 10 9 0 0 0 2611 0 0 0 13 10 13 10 10 12 28 11 9 11 8 8 9 0 0 0 0 2764 0 0 0 0 8 8 9 12 15 0 9 7 9 11 6 0 0 0 0 0 2918 0 0 0 0 0 9 6 17 9 0 21 9 4 17 0 0 0 0 0 0 3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Chi analysis by position of detector (Xdet, Ydet) Each entry is 10 * Mn(Chi) (ie signed relative discrepancy) Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918 Ydet 153 0 0 0 0 0 0 0 -3 -6 0 -3 -4 -5 -4 0 0 0 0 0 0 307 0 0 0 0 1 1 2 -4 -5 -12 -2 -1 1 2 0 0 0 0 0 0 460 0 0 0 1 2 0 1 0 -2 -8 -3 1 1 0 -1 0 0 0 0 0 614 0 0 2 -1 -1 -2 0 -4 -8 -10 -6 -3 -5 -2 -1 -1 1 0 0 0 768 0 1 1 0 1 0 1 -1 1 -5 -1 -2 -3 -3 -2 -1 2 3 0 0 921 0 1 0 1 1 0 -4 -2 -2 -3 4 -3 -6 -2 -2 -2 1 1 7 0 1075 1 0 2 0 0 -3 -9 -8 -2 -5 -1 -2 -9 -5 -2 -2 0 0 1 0 1228 0 0 3 3 3 3 -3 -1 4 1 1 -2 -4 -1 -1 -1 2 0 0 0 1382 0 0 4 4 3 4 1 0 -1 3 -1 -2 1 1 2 2 3 1 1 0 1536 0 0 2 3 4 4 0 1 -2 -2 2 -2 0 1 3 1 1 1 -1 0 1689 -1 0 2 2 3 6 4 0 1 5 0 0 -1 1 2 2 0 0 -1 0 1843 -1 -1 0 1 1 1 -1 0 2 3 2 1 -7 1 0 1 -1 -1 -2 0 1996 -2 -2 -2 -2 -2 -6 -10 1 3 -1 -1 -8 -10 -4 -1 -1 1 0 0 0 2150 1 -2 -2 -4 -2 -3 -6 1 6 2 -1 1 -6 2 1 -1 0 2 0 0 2304 0 -1 -1 -1 -2 -1 -3 1 2 -5 -4 2 -4 -2 3 1 1 2 0 0 2457 0 0 2 1 -1 0 -2 -1 -1 -18 -9 0 -2 -1 0 1 3 0 0 0 2611 0 0 0 1 0 0 0 1 -2 -13 -2 3 4 1 2 4 0 0 0 0 2764 0 0 0 0 1 2 0 -4 -6 0 -4 4 3 2 2 0 0 0 0 0 2918 0 0 0 0 0 4 0 -7 -2 0 -6 0 1 -13 0 0 0 0 0 0 3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of observations in each area Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918 Ydet 153 0 0 0 0 0 0 21 40 23 0 18 36 18 2 0 0 0 0 0 0 307 0 0 0 0 31 101 80 67 34 1 27 67 71 102 41 0 0 0 0 0 460 0 0 0 83 148 132 84 77 38 4 33 64 83 130 151 86 0 0 0 0 614 0 0 96 180 148 133 96 75 42 3 36 75 97 132 164 181 92 0 0 0 768 0 52 200 179 158 133 89 88 42 9 44 83 88 139 176 198 215 57 0 0 921 3 188 207 188 168 136 99 84 47 16 49 83 100 147 171 199 211 188 3 0 1075 50 193 174 155 139 122 67 68 38 19 44 69 79 117 146 165 186 190 53 0 1228 153 249 227 205 177 151 100 76 57 24 51 85 101 157 181 197 231 246 147 0 1382 201 251 228 204 174 167 104 88 50 19 51 85 98 155 188 197 229 251 212 0 1536 480 493 475 415 371 295 192 181 68 12 70 181 197 293 370 423 479 495 483 0 1689 211 253 230 201 183 158 99 86 48 15 40 83 104 162 179 203 234 252 200 0 1843 152 243 225 195 176 155 101 79 50 22 57 71 97 155 172 200 227 245 150 0 1996 51 195 182 166 140 123 80 64 40 20 38 64 59 113 134 164 178 193 53 0 2150 6 188 209 204 173 142 97 86 45 17 42 74 90 122 150 173 198 189 3 0 2304 0 59 212 190 167 143 91 81 39 9 42 74 69 119 141 153 182 45 0 0 2457 0 0 98 176 163 128 95 70 37 2 26 63 83 108 131 162 87 0 0 0 2611 0 0 0 89 144 132 83 75 33 6 16 57 68 108 127 77 0 0 0 0 2764 0 0 0 0 43 96 76 65 28 0 14 47 63 82 28 0 0 0 0 0 2918 0 0 0 0 0 3 20 38 18 0 7 20 18 1 0 0 0 0 0 0 3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ================================================ Normal probability analysis of anomalous differences ====== Anomalous differences ====== Number Slope Intercept All data: 9113 1.410 -0.013 Data within expected delta 0.90: 5759 1.186 -0.020 ================================================ Normal probability analysis, by run & partiality ====== Run number: 1, fulls ====== Number Slope Intercept All data: 10142 1.081 -0.113 Data within expected delta 0.90: 6408 1.032 -0.122 ====== Run number: 1, summed partials ====== Number Slope Intercept All data: 26266 1.018 0.051 Data within expected delta 0.90: 16596 0.955 0.054 ====== Run number: 1, fulls against fulls only ====== Number Slope Intercept All data: 3603 1.092 0.001 Data within expected delta 0.90: 2277 1.082 0.004 ========================================== Final assessment of SDcorrection multipliers Run Fulls Partials SdFac_used _corrected _fullsonly SdFac_used _corrected 1 2.4499 2.5281 2.6501 2.2562 2.1549 ================================================================================ Summary data for Project: Unspecified Crystal: one4_2_E1 Dataset: Unspecified Overall OuterShell Low resolution limit 55.73 2.32 High resolution limit 2.20 2.20 Rmerge 0.041 0.217 Rmeas (within I+/I-) 0.055 0.295 Rmeas (all I+ & I-) 0.060 0.293 Rpim (within I+/I-) 0.036 0.197 Rpim (all I+ & I-) 0.029 0.144 Fractional partial bias -0.029 -0.123 Total number of observations 38654 5732 Total number unique 9625 1410 Mean((I)/sd(I)) 16.9 4.9 Completeness 99.2 100.0 Multiplicity 4.0 4.1 Anomalous completeness 98.4 98.9 Anomalous multiplicity 2.0 2.1 DelAnom correlation between half-sets 0.193 -0.009 Mid-Slope of Anom Normal Probability 1.186 ================================================================================ Scala: ** Normal termination ** Times: User: 4.7s System: 0.3s Elapsed: 0:05