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 ### CCP4 6.0: Scala              version 6.0       :         ##
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 User: mpr  Run date: 16/ 6/2006 Run time: 13:04:17 


 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_mpr78_p21_5_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
          mpr78_1
          Unspecified
             45.2896  100.0178   71.9303   90.0000  104.4158   90.0000
             0.97946

 * Number of Columns = 18

 * Number of Reflections = 154960

 * Missing value set to NaN in input mtz file

 * Number of Batches = 180

 * 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)

   45.2896  100.0178   71.9303   90.0000  104.4158   90.0000 

 *  Resolution Range :

    0.00010    0.15379     (    100.000 -      2.550 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'P21' (number     4)


 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: "P 1 21 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 4 "P 1 21 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

===== Dataset: Unspecified/mpr78_1/Unspecified
     Run(s):    1

* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength:  0.979462  Cell:     45.290   100.018    71.930    90.000   104.416    90.000
*   rms        0.000000   rms       0.014     0.016     0.000     0.000     0.000     0.000
  Wavelength:  0.979460  Cell:     45.290   100.018    71.930    90.000   104.416    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:   100.0000    2.5500



 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 c*, angle     44.4


 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/mpr78_1/Unspecified

 Relative B-factor:    10 factors at intervals of    20.00 on rotation
 Scales:
     Along rotation axis:    37 scales at intervals of     5.00
     No variation of scale with detector coordinate

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



 Working array size =         50

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








 Initial scales for run     1
     1.0000    1.0350    0.9546    0.9284    0.9568    0.9014    0.8736    0.8660    0.8622    0.8467
     0.8502    0.9042    0.9050    0.8496    0.9033    0.9693    1.0141    0.9772    0.9296    0.9285
     0.8901    0.8991    0.8897    0.9019    0.9769    0.9707    1.0139    0.9834    0.9501    1.0021
     1.0134    1.0081    1.0380    1.0415    0.9605    0.9808    1.0425





  =====  Cycle     1  =====
 Residual Sum( w Del**2) =      0.248E+06, restraint residual =       0.00    , total residual =       0.491E+06
 Sum( w Del**2) / (m-n) =       5.425    
    2 eigenvalues filtered out, smallest =  -0.272E-09, largest filtered =    0.120E-09   Damping factor =   0.000
    45819 observations used from    12523 independent reflections
 Whole reflections rejected (all observations):
             7608    too weak
                0    outliers

 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      8.911    23.345 (parameter     9   B1.9    )


FORMATTED      UNKNOWN file opened on unit   1

Logical name: SCALES, Filename: SCALES




  =====  Cycle     2  =====
 Residual Sum( w Del**2) =      0.111E+06, restraint residual =       0.00    , total residual =       0.336E+06
 Sum( w Del**2) / (m-n) =       2.631    
    2 eigenvalues filtered out, smallest =  -0.157E-09, largest filtered =    0.313E-09   Damping factor =   0.000
    42230 observations used from    11602 independent reflections
 Whole reflections rejected (all observations):
             7608    too weak
              921    outliers

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

 Mean and maximum shift/sd :      0.646     2.253 (parameter     2   B1.2    )



  =====  Cycle     3  =====
 Residual Sum( w Del**2) =      0.110E+06, restraint residual =       0.00    , total residual =       0.335E+06
 Sum( w Del**2) / (m-n) =       2.621    
    2 eigenvalues filtered out, smallest =   0.396E-09, largest filtered =    0.733E-09   Damping factor =   0.000
    42178 observations used from    11588 independent reflections
 Whole reflections rejected (all observations):
             7608    too weak
              935    outliers

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

 Mean and maximum shift/sd :      0.169     0.569 (parameter     4   B1.4    )



  =====  Cycle     4  =====
 Residual Sum( w Del**2) =      0.110E+06, restraint residual =       0.00    , total residual =       0.335E+06
 Sum( w Del**2) / (m-n) =       2.621    
    2 eigenvalues filtered out, smallest =  -0.409E-09, largest filtered =    0.360E-09   Damping factor =   0.000
    42172 observations used from    11586 independent reflections
 Whole reflections rejected (all observations):
             7608    too weak
              937    outliers

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

 Mean and maximum shift/sd :      0.082     0.274 (parameter    10   B1.10   )



=== Shifts for cycle    4


 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:    -1.828    -0.946     0.289    -1.192    -2.930    -2.632    -3.085    -3.184    -3.053    -2.768
 Shift    :     0.007     0.001     0.001    -0.009     0.021     0.010    -0.006     0.006    -0.012     0.031
 New value:    -1.821    -0.945     0.291    -1.201    -2.910    -2.622    -3.091    -3.178    -3.065    -2.736
 Error    :     0.123     0.108     0.105     0.112     0.107     0.099     0.096     0.097     0.095     0.115
 Number   :      5484      9877     10627     10439     10679     11610     12585     12823     11194      5933

 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     1.074     0.979     1.018     0.949     0.997     0.933     0.986     0.959     0.996
 Shift    :     0.000    -0.001     0.000    -0.001     0.000    -0.001     0.000    -0.001     0.000    -0.001
 New value:     1.000     1.073     0.979     1.017     0.949     0.996     0.933     0.985     0.959     0.995
 Error    :     0.008     0.009     0.007     0.008     0.007     0.007     0.006     0.007     0.007     0.008
 Number   :      1908      3070      3956      3956      3860      3817      3838      3806      3760      3765

 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:     1.005     1.000     1.003     1.023     0.969     0.998     0.958     0.963     0.994     1.014
 Shift    :     0.000    -0.002     0.000    -0.001     0.000     0.000    -0.001     0.000    -0.001     0.000
 New value:     1.005     0.999     1.003     1.022     0.969     0.998     0.957     0.964     0.993     1.014
 Error    :     0.007     0.008     0.008     0.008     0.007     0.008     0.007     0.007     0.007     0.007
 Number   :      3707      3682      3662      3656      3648      3657      3708      3766      3881      3971

 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:     1.039     1.031     1.115     1.069     1.105     1.076     1.094     1.099     1.132     1.106
 Shift    :    -0.001     0.000    -0.001    -0.001    -0.001     0.000    -0.001     0.000    -0.001    -0.001
 New value:     1.039     1.031     1.115     1.068     1.104     1.076     1.093     1.099     1.131     1.105
 Error    :     0.008     0.007     0.008     0.007     0.008     0.008     0.008     0.008     0.008     0.008
 Number   :      4070      4185      4358      4544      4635      4590      4645      4698      4519      4517

 Parameter:    K1.31.1   K1.32.1   K1.33.1   K1.34.1   K1.35.1   K1.36.1   K1.37.1 
 Old value:     1.102     1.063     1.092     1.038     1.073     0.974     1.036
 Shift    :     0.000    -0.001    -0.001    -0.001     0.000     0.000     0.000
 New value:     1.102     1.062     1.091     1.038     1.072     0.974     1.036
 Error    :     0.007     0.007     0.008     0.007     0.008     0.007     0.008
 Number   :      4463      4448      4353      4283      4180      3199      1999

Final scale factors

************************************************************************************************************************ Final scale factors: ==================== ============ Run 1 ============= Relative B-factors: 1 2 3 4 5 6 7 8 9 10 B-smooth: -1.7 -0.9 0.0 -1.2 -2.7 -2.7 -3.1 -3.2 -3.0 -2.8 B-factor: -1.8 -0.9 0.3 -1.2 -2.9 -2.6 -3.1 -3.2 -3.1 -2.7 sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 Position: 0.0 20.0 40.0 60.0 80.0 100.0 120.0 140.0 160.0 180.0 Scales -- smoothed, individual, (sd): 1 2 3 4 5 6 7 8 1.019 1.036 1.006 0.994 0.973 0.972 0.957 0.968 1.000 1.073 0.979 1.017 0.949 0.996 0.933 0.985 (0.008) (0.009) (0.007) (0.008) (0.007) (0.007) (0.006) (0.007) Rotation 0.00 5.00 10.00 15.00 20.00 25.00 30.00 35.00 9 10 11 12 13 14 15 16 0.972 0.989 1.002 1.001 1.006 1.006 0.986 0.983 0.959 0.995 1.005 0.999 1.003 1.022 0.969 0.998 (0.007) (0.008) (0.007) (0.008) (0.008) (0.008) (0.007) (0.008) Rotation 40.00 45.00 50.00 55.00 60.00 65.00 70.00 75.00 17 18 19 20 21 22 23 24 0.967 0.968 0.991 1.015 1.032 1.049 1.086 1.085 0.957 0.964 0.993 1.014 1.039 1.031 1.115 1.068 (0.007) (0.007) (0.007) (0.007) (0.008) (0.007) (0.008) (0.007) Rotation 80.00 85.00 90.00 95.00 100.00 105.00 110.00 115.00 25 26 27 28 29 30 31 32 1.090 1.085 1.091 1.105 1.119 1.110 1.094 1.076 1.104 1.076 1.093 1.099 1.131 1.105 1.102 1.062 (0.008) (0.008) (0.008) (0.008) (0.008) (0.008) (0.007) (0.007) Rotation 120.00 125.00 130.00 135.00 140.00 145.00 150.00 155.00 33 34 35 36 37 1.073 1.056 1.043 1.006 1.018 1.091 1.038 1.072 0.974 1.036 (0.008) (0.007) (0.008) (0.007) (0.008) Rotation 160.00 165.00 170.00 175.00 180.00 ================================================================================ ================================================================================ ================================================================================ ------ 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 = 10885. Outliers with two observations will be kept =========================== Normal probability analysis ====== Run number: 1, Fulls ====== Number Slope Intercept All data: 10962 2.314 -0.453 Data within expected delta 0.90: 6926 2.226 -0.446 ====== Run number: 1, Partials ====== Number Slope Intercept All data: 64069 2.162 0.003 Data within expected delta 0.90: 40483 2.052 0.002 Update of SDcorrection parameters: Fulls Partials initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200 changed to: 2.2258 2.0523 ========================================== ================================================ Normal probability analysis of anomalous differences ====== Anomalous differences ====== Number Slope Intercept All data: 19194 0.883 0.001 Data within expected delta 0.90: 12128 0.823 -0.003 Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.823 (AnomProbSlope) ==== For all observations including I+ & I- ==== Reflections measured 3 or more times: 11.047 maximum deviation from weighted mean of all other observations Reflections measured twice: 11.047 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: -5 1 21 104 5.312 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.239 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.259 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.282 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 4.980 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 4.922 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 4.943 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 5.015 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 6.175 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.089 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.090 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 108 6.102 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 6.211 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 6.177 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 135 6.197 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 6.138 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.859 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.874 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.884 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.894 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.667 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.584 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.674 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.787 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.262 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.281 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.254 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.286 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 6.206 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 6.278 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.309 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.322 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 152 4.296 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.848 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.896 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 6.038 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 6.013 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 124 4.676 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 145 4.691 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 160 4.734 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 112 4.560 acentric WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_5_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 mpr78_1 Unspecified 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 0.97946 * Number of Columns = 9 * Number of Reflections = 20210 * 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) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00010 0.15379 ( 100.018 - 2.550 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P21' (number 4) Number of observations read : 154960 Number of unique reflections read : 20328 Number of observations output : 20210 Number of outliers rejected : 3 Number of observations rejected on Emax limit : 41 Number of observations outside resolution limits : 1 Number of outliers rejected between I+ & I- : 3 (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 1.900 1.900 PKratio too large 296 0 14.740 1.560 Negative < 5sigma 80 0 BG gradient too large 42 0 0.078 0.027 Profile-fitted overloads 257 0 Spots on edge 6294 0 Statistics below are accumulated from:- 20115 unique reflections, 73161 observations (of which 13076 are fully recorded, 60085 are summed partials, 0 are scaled partials) this excludes 53 good observations measured once only Maximum number of parts in a partially recorded reflection: 5 5 partial sets with too many parts 1994 partial sets with total fraction too small 188 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 8.06 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.02 1.02 1.01 1.01 1.01 1.00 1.00 1.00 0.99 0.99 5.70 1.04 1.05 1.05 1.06 1.06 1.05 1.05 1.04 1.03 1.02 1.02 1.02 1.01 1.01 1.01 1.01 1.00 0.99 4.66 1.06 1.06 1.07 1.07 1.07 1.07 1.06 1.05 1.04 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.00 4.03 1.07 1.07 1.08 1.08 1.08 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.01 3.61 1.08 1.09 1.09 1.09 1.10 1.09 1.09 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.04 1.03 1.03 1.02 3.29 1.10 1.10 1.11 1.11 1.11 1.11 1.10 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.05 1.04 1.03 1.03 3.05 1.11 1.12 1.12 1.12 1.12 1.12 1.11 1.10 1.09 1.08 1.08 1.07 1.06 1.06 1.06 1.05 1.04 1.03 2.85 1.13 1.13 1.13 1.14 1.14 1.13 1.12 1.11 1.10 1.09 1.09 1.08 1.08 1.07 1.07 1.06 1.05 1.04 2.69 1.14 1.15 1.15 1.15 1.15 1.15 1.14 1.13 1.11 1.11 1.10 1.09 1.09 1.08 1.08 1.07 1.06 1.05 2.55 1.16 1.16 1.16 1.17 1.16 1.16 1.15 1.14 1.13 1.12 1.11 1.10 1.10 1.09 1.09 1.08 1.07 1.06 Overall 1.11 1.11 1.12 1.12 1.12 1.11 1.11 1.10 1.08 1.08 1.07 1.06 1.06 1.06 1.05 1.05 1.04 1.03 Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 dmax 8.06 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 5.70 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97 4.66 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97 4.03 1.00 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.97 0.97 0.96 0.96 0.97 0.97 0.97 0.97 3.61 1.01 1.01 1.00 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 3.29 1.02 1.01 1.01 1.01 1.01 1.00 1.00 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 3.05 1.03 1.02 1.02 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 2.85 1.03 1.03 1.02 1.02 1.02 1.02 1.01 1.00 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 2.69 1.04 1.03 1.03 1.03 1.02 1.02 1.02 1.01 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 2.55 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.01 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 Overall 1.02 1.02 1.01 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 dmax 8.06 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.70 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 4.66 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 4.03 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02 3.61 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.03 3.29 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.03 3.05 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.02 1.03 1.03 1.03 1.04 2.85 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.03 1.03 1.03 1.04 1.04 2.69 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 2.55 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 Overall 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.02 1.02 1.03 1.03 1.04 Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 dmax 8.06 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.01 1.02 1.02 1.01 1.01 1.00 1.00 1.00 0.99 0.99 5.70 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.02 1.03 1.02 1.02 1.01 1.01 1.01 1.01 4.66 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.02 1.03 4.03 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.04 3.61 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.06 1.06 1.06 1.06 1.07 1.06 1.06 1.06 1.06 1.06 1.06 3.29 1.03 1.04 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.08 1.07 1.07 1.08 1.08 3.05 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 2.85 1.05 1.05 1.06 1.06 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.11 1.12 2.69 1.05 1.06 1.07 1.07 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.12 1.12 1.12 1.12 1.13 1.13 1.13 2.55 1.06 1.07 1.08 1.08 1.09 1.10 1.10 1.11 1.12 1.12 1.13 1.14 1.14 1.14 1.14 1.14 1.15 1.15 Overall 1.04 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.09 1.09 1.09 1.08 1.09 1.09 1.09 Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 dmax 8.06 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 0.99 1.00 1.00 5.70 1.01 1.01 1.01 1.01 1.01 1.01 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.02 1.02 4.66 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 4.03 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.06 1.06 1.07 3.61 1.06 1.07 1.07 1.07 1.07 1.07 1.06 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 3.29 1.08 1.09 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.11 3.05 1.10 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.14 2.85 1.12 1.13 1.13 1.13 1.13 1.13 1.13 1.13 1.13 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.15 1.16 2.69 1.14 1.15 1.15 1.16 1.16 1.16 1.15 1.15 1.15 1.15 1.15 1.16 1.16 1.17 1.17 1.18 1.18 1.19 2.55 1.16 1.17 1.17 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.19 1.19 1.20 1.20 1.21 1.21 Overall 1.10 1.10 1.10 1.11 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.11 1.11 1.12 1.13 1.13 Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 dmax 8.06 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.07 1.08 1.09 5.70 1.02 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.10 1.10 4.66 1.05 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.12 1.13 4.03 1.07 1.08 1.08 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.14 1.15 3.61 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.13 1.14 1.14 1.14 1.15 1.16 1.17 1.18 3.29 1.11 1.12 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.16 1.16 1.16 1.16 1.17 1.18 1.18 1.19 1.20 3.05 1.14 1.15 1.15 1.16 1.16 1.16 1.17 1.17 1.18 1.18 1.18 1.19 1.19 1.20 1.20 1.21 1.22 1.23 2.85 1.16 1.17 1.17 1.18 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.21 1.21 1.22 1.23 1.23 1.24 1.26 2.69 1.19 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.23 1.23 1.23 1.23 1.24 1.24 1.25 1.26 1.27 1.28 2.55 1.22 1.22 1.22 1.23 1.23 1.24 1.24 1.25 1.25 1.26 1.26 1.26 1.27 1.27 1.28 1.29 1.30 1.31 Overall 1.13 1.14 1.14 1.15 1.15 1.15 1.16 1.17 1.16 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.21 1.22 Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 dmax 8.06 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.11 1.10 1.10 1.10 5.70 1.12 1.12 1.13 1.13 1.13 1.12 1.12 1.12 1.12 1.13 1.13 1.13 1.13 1.13 1.13 1.12 1.12 1.12 4.66 1.14 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.15 1.15 1.15 4.03 1.16 1.17 1.18 1.18 1.18 1.18 1.17 1.17 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 3.61 1.19 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.21 1.21 1.21 1.21 1.21 1.21 1.21 1.21 1.21 1.21 3.29 1.21 1.22 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.24 1.24 1.24 1.24 1.24 1.24 1.24 1.24 1.24 3.05 1.24 1.25 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.27 1.27 1.27 1.27 1.27 1.27 1.27 1.27 2.85 1.27 1.28 1.28 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 2.69 1.30 1.31 1.31 1.32 1.32 1.32 1.32 1.32 1.32 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.55 1.32 1.33 1.34 1.34 1.35 1.35 1.35 1.35 1.35 1.35 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 Overall 1.23 1.24 1.24 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.26 1.26 1.25 1.25 1.26 1.26 1.26 1.25 Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 dmax 8.06 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.13 1.13 1.13 1.14 1.14 1.13 1.13 5.70 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.15 4.66 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.17 1.17 1.18 1.18 1.18 1.19 1.19 1.19 1.19 1.19 1.18 4.03 1.18 1.18 1.18 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.22 1.22 1.21 1.21 3.61 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.23 1.23 1.23 1.24 1.24 1.25 1.25 1.25 1.25 1.24 1.24 3.29 1.24 1.24 1.24 1.24 1.24 1.25 1.26 1.26 1.26 1.26 1.27 1.27 1.28 1.28 1.28 1.28 1.27 1.27 3.05 1.27 1.27 1.27 1.28 1.28 1.28 1.28 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.31 1.31 1.31 1.30 2.85 1.30 1.30 1.30 1.30 1.31 1.31 1.31 1.32 1.32 1.33 1.33 1.34 1.34 1.34 1.34 1.34 1.34 1.34 2.69 1.33 1.33 1.33 1.34 1.34 1.34 1.35 1.35 1.36 1.36 1.36 1.37 1.37 1.37 1.38 1.37 1.37 1.37 2.55 1.36 1.37 1.37 1.37 1.37 1.38 1.38 1.39 1.39 1.39 1.40 1.40 1.41 1.41 1.41 1.41 1.41 1.40 Overall 1.26 1.25 1.25 1.28 1.27 1.28 1.27 1.27 1.28 1.29 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.29 Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 dmax 8.06 1.13 1.13 1.12 1.12 1.12 1.11 1.11 1.10 1.10 1.10 1.09 1.10 1.09 1.09 1.09 1.09 1.09 1.08 5.70 1.15 1.15 1.15 1.15 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.12 1.12 1.12 1.12 1.11 1.11 1.10 4.66 1.18 1.18 1.17 1.17 1.17 1.16 1.16 1.15 1.15 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.13 4.03 1.21 1.21 1.20 1.20 1.19 1.19 1.19 1.19 1.18 1.18 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.16 3.61 1.24 1.24 1.23 1.23 1.23 1.22 1.22 1.21 1.21 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.19 1.19 3.29 1.27 1.27 1.26 1.26 1.25 1.25 1.25 1.24 1.23 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22 1.22 3.05 1.30 1.30 1.29 1.29 1.29 1.28 1.28 1.27 1.27 1.26 1.26 1.26 1.26 1.25 1.25 1.25 1.25 1.24 2.85 1.34 1.33 1.33 1.32 1.32 1.32 1.31 1.30 1.30 1.29 1.29 1.29 1.28 1.28 1.28 1.28 1.28 1.27 2.69 1.36 1.36 1.36 1.35 1.35 1.34 1.34 1.34 1.33 1.32 1.32 1.32 1.32 1.31 1.31 1.31 1.31 1.30 2.55 1.40 1.40 1.39 1.39 1.38 1.38 1.37 1.36 1.36 1.36 1.35 1.35 1.34 1.35 1.34 1.34 1.34 1.33 Overall 1.29 1.29 1.29 1.29 1.27 1.25 1.27 1.26 1.26 1.25 1.25 1.25 1.23 1.24 1.25 1.24 1.23 1.23 Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 dmax 8.06 1.08 1.08 1.08 1.07 1.07 1.07 1.07 1.06 1.05 1.05 1.04 1.03 1.02 1.02 1.02 1.03 1.02 1.03 5.70 1.10 1.09 1.09 1.09 1.09 1.09 1.09 1.08 1.07 1.06 1.06 1.05 1.04 1.04 1.04 1.04 1.05 1.05 4.66 1.13 1.12 1.12 1.12 1.11 1.11 1.11 1.11 1.10 1.09 1.08 1.07 1.06 1.06 1.06 1.06 1.07 1.07 4.03 1.15 1.15 1.15 1.14 1.14 1.14 1.13 1.13 1.12 1.11 1.11 1.10 1.09 1.08 1.08 1.09 1.09 1.10 3.61 1.18 1.17 1.17 1.17 1.17 1.16 1.16 1.16 1.15 1.14 1.13 1.12 1.11 1.11 1.11 1.11 1.11 1.12 3.29 1.21 1.20 1.20 1.20 1.19 1.19 1.19 1.18 1.17 1.16 1.16 1.15 1.14 1.13 1.13 1.14 1.14 1.14 3.05 1.24 1.23 1.23 1.22 1.22 1.22 1.22 1.21 1.20 1.19 1.18 1.17 1.16 1.16 1.16 1.16 1.16 1.17 2.85 1.27 1.26 1.26 1.25 1.25 1.25 1.24 1.24 1.23 1.22 1.21 1.20 1.19 1.18 1.18 1.19 1.19 1.19 2.69 1.30 1.29 1.29 1.28 1.28 1.27 1.27 1.26 1.26 1.24 1.23 1.22 1.21 1.21 1.21 1.21 1.21 1.22 2.55 1.33 1.32 1.31 1.31 1.31 1.30 1.30 1.29 1.28 1.27 1.26 1.25 1.24 1.23 1.23 1.24 1.24 1.24 Overall 1.23 1.22 1.21 1.21 1.21 1.21 1.20 1.20 1.19 1.18 1.17 1.16 1.15 1.15 1.15 1.15 1.15 1.15

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 -2.115 1.1394 1.0280 73256 3 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 6565.3 474.6 10961 53092 548.9 11.96 0.050 73161 3 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: 0.045 0.046 0.045 0.029 19190 6480. 474.6 13.7 511. 16.6 64053 17969 705 -0.026 30102 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 0.045 0.046 0.029 19190 6480. 474.6 13.7 510.9 64053 17969 705 -0.026 30102 -163.3 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 73256 20210 721 99.5 99.5 3.6 98.1 98.1 1.8 0.062 0.059 0.045 0.042 0.031 0.064 0.065 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 2.22575 0.00000 0.02000 2.05230 0.00000 0.02000 For inline graphs use a Java browser TOTALS: 0 -491. 222910. 12185. 10961 -0.21 1.08 14397. 53092 0.05 1.02 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307 0 0 0 0 0 22 9 9 9 0 10 10 12 1 0 0 0 0 0 0 460 0 0 0 0 8 10 9 11 15 0 15 10 8 9 7 0 0 0 0 0 614 0 0 0 10 8 9 10 14 14 6 12 14 13 10 8 7 0 0 0 0 768 0 0 11 9 10 11 13 12 17 17 11 10 13 13 10 7 8 0 0 0 921 0 8 10 10 11 12 13 12 11 16 10 13 11 13 12 8 8 25 0 0 1075 0 7 10 12 13 12 24 13 10 15 13 14 21 11 10 10 7 9 0 0 1228 0 9 10 14 12 13 12 10 8 14 13 14 15 13 9 10 9 9 0 0 1382 0 9 10 11 15 14 13 8 10 11 14 12 12 14 11 10 10 8 0 0 1536 7 8 11 13 11 13 12 11 9 10 9 12 13 11 12 13 12 9 12 0 1689 0 8 10 11 10 13 12 11 12 11 8 9 13 16 13 13 13 11 0 0 1843 0 8 7 10 11 12 12 15 13 13 8 10 12 12 12 11 9 8 0 0 1996 0 9 8 9 9 8 17 13 14 22 15 14 21 12 12 11 10 11 0 0 2150 0 8 8 7 7 8 11 11 11 21 13 13 14 10 11 9 10 7 0 0 2304 0 0 8 7 8 10 9 10 10 30 17 12 13 11 9 9 7 0 0 0 2457 0 0 0 7 7 8 11 10 12 9 17 11 10 9 7 8 0 0 0 0 2611 0 0 0 0 11 7 8 9 10 0 16 10 7 8 12 0 0 0 0 0 2764 0 0 0 0 0 6 9 9 9 0 6 9 8 3 0 0 0 0 0 0 2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 307 0 0 0 0 0 -9 0 -1 -2 0 -1 1 3 -3 0 0 0 0 0 0 460 0 0 0 0 0 0 -1 -1 -5 0 2 1 2 1 0 0 0 0 0 0 614 0 0 0 3 1 1 -1 -3 -6 -8 3 5 3 2 1 0 0 0 0 0 768 0 0 3 0 1 0 -1 -1 -6 -1 3 2 3 5 2 1 0 0 0 0 921 0 -8 1 1 0 -1 -3 -1 -4 -5 0 0 0 4 3 1 0 3 0 0 1075 0 2 2 0 0 0 -8 -5 -3 -1 0 -5 -8 0 -1 -1 0 -1 0 0 1228 0 -1 0 2 3 4 -1 0 3 5 4 0 -1 1 0 -1 -1 -1 0 0 1382 0 -1 0 1 3 5 3 1 4 6 2 -1 2 3 0 -2 -2 0 0 0 1536 1 -1 -2 -3 0 2 0 -2 -1 0 -3 -4 -1 2 -1 -3 -3 -1 -2 0 1689 0 -1 -2 -2 0 2 1 2 2 2 0 -2 2 6 2 0 -1 -2 0 0 1843 0 -1 -1 0 -1 1 -1 3 5 3 2 -1 0 2 2 2 0 0 0 0 1996 0 0 0 -1 -1 0 -7 -2 1 0 -6 -5 -5 0 2 1 0 2 0 0 2150 0 -2 -1 0 -1 -1 -1 1 2 -5 -6 -6 -3 2 2 1 2 3 0 0 2304 0 0 -1 0 0 1 2 3 3 -8 -8 -2 2 3 2 0 1 0 0 0 2457 0 0 0 -1 -1 2 2 4 3 -9 -8 -3 1 1 0 0 0 0 0 0 2611 0 0 0 0 1 1 1 0 1 0 -5 0 0 0 1 0 0 0 0 0 2764 0 0 0 0 0 -3 -1 2 1 0 -1 -2 0 -4 0 0 0 0 0 0 2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307 0 0 0 0 0 2 50 109 56 0 41 115 53 1 0 0 0 0 0 0 460 0 0 0 0 67 243 210 178 88 0 75 181 198 248 65 0 0 0 0 0 614 0 0 0 126 389 343 223 191 107 1 99 190 222 329 377 121 0 0 0 0 768 0 0 95 438 415 352 243 195 125 8 109 192 231 343 411 457 87 0 0 0 921 0 6 433 477 432 363 226 213 134 39 120 210 240 353 434 485 437 3 0 0 1075 0 142 454 412 342 300 213 176 94 39 89 175 192 294 367 416 451 146 0 0 1228 0 361 522 507 447 369 249 196 128 63 114 189 214 361 436 491 537 405 0 0 1382 0 447 484 443 419 376 227 216 130 56 108 208 231 375 452 495 558 505 0 0 1536 13 991 912 844 773 650 426 394 196 47 193 384 427 684 793 882 956 1011 15 0 1689 0 416 461 426 384 331 220 169 103 54 131 197 202 330 376 411 440 426 0 0 1843 0 317 435 397 359 295 157 150 119 62 132 202 238 332 384 418 439 309 0 0 1996 0 112 335 292 236 166 129 168 101 42 97 172 208 283 316 355 377 125 0 0 2150 0 3 262 251 236 218 222 210 124 30 125 206 233 354 417 435 397 6 0 0 2304 0 0 49 247 249 276 226 201 106 12 121 192 233 350 419 435 93 0 0 0 2457 0 0 0 85 257 318 212 190 98 1 108 181 228 328 383 145 0 0 0 0 2611 0 0 0 0 58 254 201 179 80 0 83 174 208 261 76 0 0 0 0 0 2764 0 0 0 0 0 2 56 113 53 0 49 119 60 3 0 0 0 0 0 0 2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 19190 0.943 0.002 Data within expected delta 0.90: 12126 0.911 -0.003 ================================================ Normal probability analysis, by run & partiality ====== Run number: 1, fulls ====== Number Slope Intercept All data: 10962 1.082 -0.215 Data within expected delta 0.90: 6926 1.043 -0.210 ====== Run number: 1, summed partials ====== Number Slope Intercept All data: 53096 1.028 0.047 Data within expected delta 0.90: 33550 0.974 0.042 ====== Run number: 1, fulls against fulls only ====== Number Slope Intercept All data: 1524 1.022 0.000 Data within expected delta 0.90: 962 0.992 -0.001 ========================================== Final assessment of SDcorrection multipliers Run Fulls Partials SdFac_used _corrected _fullsonly SdFac_used _corrected 1 2.2258 2.3218 2.2070 2.0523 1.9997 ================================================================================ Summary data for Project: Unspecified Crystal: mpr78_1 Dataset: Unspecified Overall OuterShell Low resolution limit 100.00 2.69 High resolution limit 2.55 2.55 Rmerge 0.045 0.471 Rmeas (within I+/I-) 0.062 0.644 Rmeas (all I+ & I-) 0.059 0.632 Rpim (within I+/I-) 0.042 0.438 Rpim (all I+ & I-) 0.031 0.327 Fractional partial bias -0.026 -0.255 Total number of observations 73256 10905 Total number unique 20210 2970 Mean((I)/sd(I)) 16.6 2.3 Completeness 99.5 100.0 Multiplicity 3.6 3.7 Anomalous completeness 98.1 99.3 Anomalous multiplicity 1.8 1.8 DelAnom correlation between half-sets -0.219 -0.038 Mid-Slope of Anom Normal Probability 0.911 ================================================================================ Scala: ** Normal termination ** Times: User: 16.3s System: 0.8s Elapsed: 0:19