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 ### CCP4 6.0: Scala              version 6.0       :         ##
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 User: mpr  Run date: 16/ 6/2006 Run time: 10:31:53 


 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_2_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 = 164401

 * 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    1.0398    0.9688    0.9552    0.9872    0.9251    0.8950    0.8813    0.8815    0.8661
     0.8708    0.9245    0.9228    0.8659    0.9135    0.9685    1.0150    0.9809    0.9384    0.9352
     0.8777    0.8956    0.8953    0.8918    0.9658    0.9842    1.0197    0.9557    0.9283    1.0140
     1.0185    1.0029    1.0119    1.0331    0.9888    1.0229    1.0982





  =====  Cycle     1  =====
 Residual Sum( w Del**2) =      0.249E+06, restraint residual =       0.00    , total residual =       0.486E+06
 Sum( w Del**2) / (m-n) =       5.640    
    2 eigenvalues filtered out, smallest =  -0.908E-09, largest filtered =   -0.574E-11   Damping factor =   0.000
    44194 observations used from    12156 independent reflections
 Whole reflections rejected (all observations):
             7963    too weak
                0    outliers

 B-factors normalised on point    3 in run      1

 Mean and maximum shift/sd :      8.321    25.578 (parameter     8   B1.8    )


FORMATTED      UNKNOWN file opened on unit   1

Logical name: SCALES, Filename: SCALES




  =====  Cycle     2  =====
 Residual Sum( w Del**2) =      0.103E+06, restraint residual =       0.00    , total residual =       0.325E+06
 Sum( w Del**2) / (m-n) =       2.490    
    2 eigenvalues filtered out, smallest =  -0.529E-09, largest filtered =    0.299E-09   Damping factor =   0.000
    41285 observations used from    11404 independent reflections
 Whole reflections rejected (all observations):
             7963    too weak
              752    outliers

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

 Mean and maximum shift/sd :      1.092     2.794 (parameter    39   K1.29.1 )



  =====  Cycle     3  =====
 Residual Sum( w Del**2) =      0.102E+06, restraint residual =       0.00    , total residual =       0.325E+06
 Sum( w Del**2) / (m-n) =       2.483    
    2 eigenvalues filtered out, smallest =  -0.392E-10, largest filtered =    0.214E-09   Damping factor =   0.000
    41266 observations used from    11398 independent reflections
 Whole reflections rejected (all observations):
             7963    too weak
              758    outliers

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

 Mean and maximum shift/sd :      0.232     0.494 (parameter     8   B1.8    )



  =====  Cycle     4  =====
 Residual Sum( w Del**2) =      0.102E+06, restraint residual =       0.00    , total residual =       0.325E+06
 Sum( w Del**2) / (m-n) =       2.484    
    2 eigenvalues filtered out, smallest =  -0.131E-09, largest filtered =    0.582E-10   Damping factor =   0.000
    41270 observations used from    11399 independent reflections
 Whole reflections rejected (all observations):
             7963    too weak
              757    outliers

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

 Mean and maximum shift/sd :      0.050     0.243 (parameter     1   B1.1    )



=== 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:    -1.987    -0.639     0.239    -1.126    -2.576    -2.398    -2.994    -3.298    -3.047    -2.838
 Shift    :     0.029    -0.022     0.003    -0.002     0.002     0.002     0.004     0.000     0.010     0.009
 New value:    -1.957    -0.660     0.242    -1.128    -2.574    -2.396    -2.990    -3.298    -3.037    -2.829
 Error    :     0.121     0.107     0.102     0.110     0.107     0.098     0.095     0.096     0.094     0.114
 Number   :      5369      9724     10544     10376     10533     11354     12289     12472     10848      5725

 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     1.067     0.983     1.022     0.948     0.989     0.938     0.985     0.956     0.995
 Shift    :     0.000     0.001     0.000     0.000    -0.001     0.001     0.000     0.000     0.000     0.000
 New value:     1.000     1.067     0.984     1.022     0.947     0.990     0.938     0.986     0.956     0.995
 Error    :     0.008     0.008     0.007     0.007     0.006     0.007     0.006     0.007     0.007     0.007
 Number   :      1863      2981      3868      3874      3812      3765      3765      3772      3742      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:     1.007     1.003     1.010     1.024     0.973     1.006     0.960     0.961     0.992     1.021
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     1.007     1.004     1.011     1.024     0.973     1.006     0.960     0.961     0.993     1.021
 Error    :     0.007     0.007     0.008     0.008     0.007     0.008     0.007     0.007     0.007     0.007
 Number   :      3697      3658      3632      3614      3576      3607      3656      3688      3809      3898

 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:     1.034     1.028     1.103     1.061     1.100     1.065     1.068     1.091     1.104     1.109
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     1.034     1.029     1.103     1.061     1.100     1.065     1.068     1.091     1.104     1.109
 Error    :     0.007     0.007     0.008     0.007     0.008     0.007     0.007     0.007     0.007     0.008
 Number   :      3964      4095      4231      4412      4512      4461      4531      4572      4392      4391

 Parameter:    K1.31.1   K1.32.1   K1.33.1   K1.34.1   K1.35.1   K1.36.1   K1.37.1 
 Old value:     1.087     1.057     1.080     1.035     1.061     0.973     1.025
 Shift    :     0.001     0.000     0.001     0.000     0.001     0.000     0.000
 New value:     1.087     1.057     1.080     1.035     1.062     0.974     1.025
 Error    :     0.007     0.007     0.007     0.007     0.008     0.007     0.008
 Number   :      4309      4315      4203      4124      4013      3085      1931

Final scale factors

************************************************************************************************************************ Final scale factors: ==================== ============ Run 1 ============= Relative B-factors: 1 2 3 4 5 6 7 8 9 10 B-smooth: -1.8 -0.7 0.0 -1.1 -2.4 -2.5 -3.0 -3.2 -3.0 -2.9 B-factor: -2.0 -0.7 0.2 -1.1 -2.6 -2.4 -3.0 -3.3 -3.0 -2.8 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 1.017 1.034 1.009 0.997 0.971 0.969 0.958 0.969 1.000 1.067 0.984 1.022 0.947 0.990 0.938 0.986 (0.008) (0.008) (0.007) (0.007) (0.006) (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 0.970 0.989 1.004 1.006 1.012 1.010 0.990 0.989 0.956 0.995 1.007 1.004 1.011 1.024 0.973 1.006 (0.007) (0.007) (0.007) (0.007) (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 0.970 0.968 0.992 1.017 1.030 1.045 1.078 1.078 0.960 0.961 0.993 1.021 1.034 1.029 1.103 1.061 (0.007) (0.007) (0.007) (0.007) (0.007) (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 1.084 1.073 1.072 1.089 1.102 1.103 1.085 1.068 1.100 1.065 1.068 1.091 1.104 1.109 1.087 1.057 (0.008) (0.007) (0.007) (0.007) (0.007) (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 1.065 1.050 1.036 1.002 1.011 1.080 1.035 1.062 0.974 1.025 (0.007) (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 = 11136. Outliers with two observations will be kept =========================== Normal probability analysis ====== Run number: 1, Fulls ====== Number Slope Intercept All data: 6105 2.344 -0.567 Data within expected delta 0.90: 3857 2.245 -0.558 ====== Run number: 1, Partials ====== Number Slope Intercept All data: 63096 2.083 0.002 Data within expected delta 0.90: 39870 1.964 0.002 Update of SDcorrection parameters: Fulls Partials initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200 changed to: 2.2455 1.9640 ========================================== ================================================ Normal probability analysis of anomalous differences ====== Anomalous differences ====== Number Slope Intercept All data: 19173 0.879 0.012 Data within expected delta 0.90: 12115 0.811 0.011 Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.811 (AnomProbSlope) ==== For all observations including I+ & I- ==== Reflections measured 3 or more times: 10.999 maximum deviation from weighted mean of all other observations Reflections measured twice: 10.999 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 5.282 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.217 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.224 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.279 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 4.943 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 4.866 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 4.898 acentric Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 4.967 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 6.108 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.006 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.003 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 6.154 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 6.097 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 6.240 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.811 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.813 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.827 acentric Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.873 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.618 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.541 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.737 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.697 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.226 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.239 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.235 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.244 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 6.193 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 6.230 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.268 acentric Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.252 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.823 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.849 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 5.994 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 5.935 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 124 4.631 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 145 4.649 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 160 4.771 acentric Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 112 4.630 acentric WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_2_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 = 20205 * 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 : 164401 Number of unique reflections read : 20328 Number of observations output : 20205 Number of outliers rejected : 5 Number of observations rejected on Emax limit : 38 Number of observations outside resolution limits : 1 Number of outliers rejected between I+ & I- : 4 (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 437 0 17.820 1.710 Negative < 5sigma 80 0 BG gradient too large 35 0 0.075 0.029 Profile-fitted overloads 253 0 Spots on edge 6750 0 Statistics below are accumulated from:- 20102 unique reflections, 72587 observations (of which 7404 are fully recorded, 65183 are summed partials, 0 are scaled partials) this excludes 61 good observations measured once only Maximum number of parts in a partially recorded reflection: 5 8 partial sets with too many parts 2132 partial sets with total fraction too small 220 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 1.01 1.00 1.00 0.99 0.99 5.70 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.03 1.03 1.02 1.02 1.02 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 1.03 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 1.06 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.01 1.01 3.61 1.09 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.03 1.03 1.02 1.01 3.29 1.10 1.10 1.11 1.11 1.11 1.10 1.10 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.04 1.04 1.03 1.02 3.05 1.12 1.12 1.12 1.12 1.12 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.06 1.05 1.04 1.04 1.03 2.85 1.13 1.13 1.14 1.14 1.14 1.13 1.12 1.11 1.10 1.09 1.08 1.08 1.07 1.07 1.06 1.05 1.04 1.03 2.69 1.15 1.15 1.15 1.15 1.15 1.15 1.14 1.13 1.11 1.10 1.09 1.09 1.08 1.08 1.07 1.06 1.05 1.04 2.55 1.16 1.16 1.17 1.17 1.17 1.16 1.15 1.14 1.13 1.11 1.11 1.10 1.09 1.08 1.08 1.07 1.06 1.04 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 1.05 1.05 1.04 1.03 1.02 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 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97 5.70 0.99 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 0.96 0.97 0.97 0.97 4.66 0.99 0.99 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 4.03 1.00 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97 3.61 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.97 0.97 0.97 0.97 3.29 1.01 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 3.05 1.02 1.01 1.00 1.00 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 2.85 1.02 1.01 1.01 1.01 1.00 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 2.69 1.03 1.02 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 2.55 1.03 1.03 1.02 1.02 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 Overall 1.01 1.01 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.98 0.97 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 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 5.70 0.97 0.97 0.97 0.97 0.97 0.97 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 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02 4.03 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.02 3.61 0.97 0.97 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 1.03 1.03 3.29 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.02 1.02 1.03 1.03 1.03 3.05 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 2.85 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.03 1.03 1.04 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 1.04 1.04 1.05 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 1.05 1.05 1.06 Overall 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.03 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 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.00 1.00 1.00 1.00 5.70 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.01 4.66 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03 4.03 1.03 1.03 1.03 1.04 1.04 1.04 1.05 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 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 3.29 1.04 1.04 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.07 1.07 1.07 1.07 1.08 3.05 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 1.09 1.09 1.08 1.09 1.09 2.85 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.11 2.69 1.06 1.06 1.07 1.07 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.11 1.11 1.11 1.12 1.12 1.12 2.55 1.06 1.07 1.08 1.08 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.13 1.13 1.14 1.14 Overall 1.04 1.04 1.05 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.09 1.08 1.08 1.08 1.08 1.08 1.08 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 1.00 1.00 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 1.00 1.00 5.70 1.01 1.01 1.02 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.02 4.66 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.03 1.03 1.04 4.03 1.04 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06 3.61 1.06 1.06 1.07 1.07 1.07 1.06 1.06 1.06 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.07 1.07 1.08 3.29 1.08 1.08 1.08 1.09 1.09 1.08 1.08 1.07 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 3.05 1.09 1.10 1.10 1.10 1.10 1.10 1.10 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.11 1.11 1.12 2.85 1.11 1.12 1.12 1.12 1.12 1.12 1.12 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.14 2.69 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.13 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.16 2.55 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.15 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.18 1.19 Overall 1.09 1.09 1.09 1.10 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.09 1.09 1.09 1.10 1.11 1.11 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 1.04 1.04 1.04 1.05 1.05 1.06 1.06 1.07 1.08 5.70 1.02 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.09 1.09 4.66 1.04 1.05 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.08 1.08 1.09 1.09 1.09 1.10 1.11 1.12 4.03 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.14 3.61 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.12 1.12 1.13 1.13 1.13 1.14 1.15 1.15 1.16 3.29 1.10 1.11 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.16 1.17 1.18 1.19 3.05 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.18 1.18 1.19 1.20 1.21 2.85 1.15 1.15 1.16 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.20 1.20 1.21 1.21 1.22 1.24 2.69 1.17 1.18 1.18 1.19 1.19 1.20 1.20 1.21 1.21 1.21 1.21 1.21 1.22 1.22 1.23 1.24 1.25 1.26 2.55 1.19 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 1.25 1.26 1.28 1.29 Overall 1.12 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.15 1.16 1.16 1.16 1.16 1.17 1.18 1.18 1.19 1.21 Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 dmax 8.06 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.09 1.09 5.70 1.11 1.11 1.11 1.12 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.13 1.12 1.12 1.12 1.11 1.11 1.11 4.66 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.14 1.14 1.14 1.14 4.03 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 3.61 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.19 3.29 1.20 1.21 1.21 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22 3.05 1.22 1.23 1.24 1.24 1.24 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.26 1.25 1.25 1.25 1.25 2.85 1.25 1.26 1.26 1.26 1.27 1.27 1.27 1.27 1.27 1.28 1.28 1.29 1.29 1.29 1.29 1.28 1.28 1.28 2.69 1.27 1.28 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.31 1.32 1.32 1.31 1.31 1.31 1.31 2.55 1.30 1.31 1.31 1.32 1.32 1.32 1.32 1.33 1.33 1.34 1.34 1.34 1.35 1.35 1.35 1.34 1.34 1.34 Overall 1.21 1.22 1.23 1.23 1.23 1.23 1.23 1.24 1.23 1.24 1.25 1.25 1.24 1.24 1.25 1.25 1.24 1.24 Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 dmax 8.06 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.12 5.70 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.14 4.66 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.17 1.18 1.18 1.18 1.18 4.03 1.16 1.16 1.16 1.16 1.17 1.18 1.18 1.18 1.19 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.21 1.20 3.61 1.19 1.19 1.19 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.22 1.23 1.23 1.23 1.23 1.23 1.24 1.23 3.29 1.22 1.22 1.22 1.22 1.22 1.23 1.24 1.24 1.24 1.25 1.25 1.26 1.26 1.26 1.26 1.27 1.26 1.27 3.05 1.25 1.25 1.25 1.25 1.26 1.26 1.27 1.27 1.27 1.28 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.30 2.85 1.28 1.28 1.28 1.28 1.29 1.29 1.30 1.31 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.33 1.33 1.33 2.69 1.31 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.34 1.35 1.35 1.35 1.36 1.36 1.36 1.36 1.37 1.36 2.55 1.34 1.34 1.35 1.35 1.35 1.36 1.36 1.37 1.38 1.38 1.38 1.39 1.39 1.40 1.40 1.40 1.40 1.40 Overall 1.24 1.23 1.22 1.26 1.25 1.26 1.26 1.26 1.27 1.27 1.27 1.27 1.28 1.28 1.29 1.29 1.29 1.29 Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 dmax 8.06 1.12 1.12 1.12 1.11 1.11 1.10 1.10 1.09 1.10 1.09 1.08 1.09 1.08 1.08 1.08 1.08 1.08 1.07 5.70 1.15 1.14 1.14 1.14 1.14 1.13 1.12 1.12 1.11 1.11 1.10 1.11 1.11 1.11 1.11 1.11 1.10 1.10 4.66 1.17 1.17 1.17 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.14 1.13 1.13 1.13 1.13 1.13 1.12 4.03 1.21 1.21 1.20 1.20 1.19 1.18 1.18 1.18 1.17 1.17 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.15 3.61 1.23 1.23 1.23 1.23 1.22 1.22 1.21 1.20 1.20 1.20 1.19 1.19 1.19 1.19 1.19 1.19 1.18 1.18 3.29 1.27 1.26 1.26 1.25 1.25 1.24 1.24 1.23 1.23 1.22 1.22 1.22 1.22 1.22 1.21 1.21 1.21 1.21 3.05 1.29 1.30 1.29 1.29 1.28 1.27 1.27 1.26 1.26 1.25 1.25 1.25 1.25 1.25 1.24 1.24 1.24 1.24 2.85 1.33 1.33 1.32 1.32 1.31 1.31 1.30 1.29 1.29 1.28 1.28 1.28 1.27 1.27 1.27 1.27 1.27 1.26 2.69 1.36 1.36 1.36 1.35 1.34 1.34 1.33 1.33 1.32 1.31 1.31 1.31 1.31 1.30 1.30 1.30 1.30 1.29 2.55 1.40 1.40 1.39 1.38 1.38 1.37 1.36 1.36 1.35 1.35 1.34 1.34 1.34 1.34 1.33 1.33 1.33 1.32 Overall 1.29 1.28 1.29 1.29 1.27 1.25 1.26 1.25 1.25 1.24 1.24 1.24 1.23 1.23 1.24 1.23 1.22 1.22 Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 dmax 8.06 1.08 1.07 1.07 1.06 1.06 1.06 1.06 1.06 1.05 1.04 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 5.70 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.07 1.06 1.05 1.04 1.04 1.04 1.03 1.04 1.04 1.04 4.66 1.12 1.12 1.11 1.11 1.11 1.11 1.10 1.10 1.10 1.09 1.08 1.07 1.06 1.06 1.06 1.06 1.06 1.06 4.03 1.14 1.14 1.14 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.10 1.09 1.08 1.08 1.08 1.08 1.09 1.09 3.61 1.17 1.17 1.17 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.12 1.11 1.11 1.11 1.11 1.11 1.11 3.29 1.20 1.20 1.19 1.19 1.19 1.19 1.18 1.17 1.17 1.16 1.15 1.14 1.13 1.13 1.13 1.13 1.14 1.14 3.05 1.23 1.22 1.22 1.22 1.22 1.21 1.21 1.20 1.19 1.19 1.18 1.17 1.16 1.16 1.16 1.16 1.16 1.16 2.85 1.26 1.25 1.25 1.25 1.24 1.24 1.24 1.23 1.22 1.21 1.20 1.19 1.19 1.18 1.18 1.18 1.19 1.19 2.69 1.29 1.28 1.28 1.28 1.27 1.27 1.26 1.26 1.25 1.24 1.23 1.22 1.21 1.21 1.21 1.21 1.21 1.22 2.55 1.32 1.31 1.31 1.31 1.30 1.30 1.29 1.29 1.28 1.27 1.26 1.25 1.24 1.24 1.23 1.24 1.24 1.24 Overall 1.23 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.19 1.18 1.17 1.15 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 -2.028 1.1314 1.0250 72690 5 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 6636.9 467.7 6102 56977 529.0 12.55 0.050 72587 5 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 0.048 0.045 0.029 19169 6530. 467.7 14.0 508. 17.1 63079 17809 704 -0.022 25293 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 0.048 0.029 19169 6530. 467.7 14.0 508.4 63079 17809 704 -0.022 25293 -133.8 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 72690 20205 721 99.5 99.5 3.6 98.0 98.0 1.8 0.062 0.058 0.045 0.042 0.031 0.064 0.064 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 2.24545 0.00000 0.02000 1.96402 0.00000 0.02000 For inline graphs use a Java browser TOTALS: 0 -421. 209647. 11504. 6102 -0.28 1.10 14582. 56977 0.03 1.03 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 20 9 10 8 0 5 9 10 0 0 0 0 0 0 0 460 0 0 0 0 9 9 10 10 15 0 13 11 8 8 7 0 0 0 0 0 614 0 0 0 10 8 9 11 14 13 0 12 13 13 10 8 8 0 0 0 0 768 0 0 12 9 10 12 14 11 18 23 9 11 13 14 9 7 7 0 0 0 921 0 5 10 9 12 12 14 13 15 19 11 14 11 12 11 7 8 17 0 0 1075 0 7 10 13 13 13 25 14 11 22 13 16 22 12 11 9 8 9 0 0 1228 0 9 10 13 11 13 13 10 8 10 12 13 16 14 9 10 9 9 0 0 1382 0 9 10 11 15 14 12 7 8 10 11 11 12 15 12 10 10 8 0 0 1536 6 8 11 13 12 14 13 11 9 7 8 12 13 12 13 12 13 9 11 0 1689 0 8 10 10 10 14 12 11 12 12 8 8 14 18 14 13 13 11 0 0 1843 0 9 8 10 12 13 11 14 12 12 7 10 13 14 12 12 9 9 0 0 1996 0 9 9 10 9 9 16 14 15 22 15 13 22 13 12 10 10 9 0 0 2150 0 14 9 7 7 8 11 11 12 41 12 12 15 11 12 9 10 1 0 0 2304 0 0 8 7 7 10 9 10 12 54 15 12 13 12 9 9 7 0 0 0 2457 0 0 0 7 7 8 10 10 11 0 16 11 11 10 7 8 0 0 0 0 2611 0 0 0 0 10 8 8 8 9 0 14 10 7 8 9 0 0 0 0 0 2764 0 0 0 0 0 2 8 10 9 0 8 7 7 5 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 -10 0 -1 -2 0 0 1 2 1 0 0 0 0 0 0 460 0 0 0 0 -1 0 -1 -2 -4 0 2 1 1 1 0 0 0 0 0 0 614 0 0 0 2 0 0 -1 -3 -5 0 3 4 3 2 1 0 0 0 0 0 768 0 0 3 0 1 -1 -1 -2 -6 -6 2 2 3 5 2 1 1 0 0 0 921 0 -3 1 1 0 -2 -4 -2 -5 -6 -1 -1 -1 3 2 1 1 3 0 0 1075 0 1 2 0 -1 -1 -9 -5 -5 -1 -1 -6 -8 0 -1 -1 0 -1 0 0 1228 0 -1 0 1 2 4 -2 -1 2 5 3 0 -2 1 0 -1 -1 -1 0 0 1382 0 -2 -1 0 3 4 2 1 3 6 2 -1 2 3 0 -1 -2 0 0 0 1536 1 -1 -2 -3 0 2 0 -1 0 1 -3 -4 -1 2 -1 -3 -3 -1 -2 0 1689 0 -1 -2 -2 0 2 1 2 2 2 -1 -1 3 7 2 0 -1 -2 0 0 1843 0 -1 -1 0 0 1 0 3 4 3 2 0 0 3 3 2 0 0 0 0 1996 0 0 0 0 -2 -1 -6 -3 1 1 -5 -4 -5 1 3 1 0 2 0 0 2150 0 -3 -1 0 -1 -1 -1 2 2 -8 -5 -5 -1 3 3 1 2 0 0 0 2304 0 0 -2 0 0 1 3 3 3 18 -7 -2 3 3 2 1 1 0 0 0 2457 0 0 0 0 -1 2 2 4 3 0 -8 -3 1 2 0 0 0 0 0 0 2611 0 0 0 0 0 1 1 0 2 0 -4 0 0 0 1 0 0 0 0 0 2764 0 0 0 0 0 1 0 2 -1 0 2 -1 0 -5 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 49 111 37 0 31 108 50 1 0 0 0 0 0 0 460 0 0 0 0 68 250 213 173 73 0 56 178 195 248 65 0 0 0 0 0 614 0 0 0 127 389 333 220 184 92 0 79 190 220 325 377 122 0 0 0 0 768 0 0 93 437 412 351 238 195 120 2 94 196 229 343 411 458 89 0 0 0 921 0 6 425 475 437 359 226 210 131 21 108 206 237 352 430 484 437 3 0 0 1075 0 136 458 406 337 301 209 172 93 33 85 164 193 294 369 415 448 148 0 0 1228 0 351 516 500 441 366 248 198 128 62 120 189 216 355 437 488 542 401 0 0 1382 0 439 472 441 413 367 222 220 136 56 111 214 222 369 451 491 550 497 0 0 1536 12 979 907 830 759 632 399 378 195 48 197 370 416 653 775 868 931 1011 15 0 1689 0 414 455 420 385 321 206 170 100 53 133 198 198 326 365 405 436 418 0 0 1843 0 317 429 398 357 293 153 146 116 54 132 201 228 329 384 410 435 302 0 0 1996 0 112 333 287 235 166 127 159 93 31 93 165 207 280 313 346 375 127 0 0 2150 0 3 259 251 236 217 226 208 115 23 128 204 229 354 420 434 396 5 0 0 2304 0 0 48 245 248 273 221 198 101 2 112 191 228 350 417 432 93 0 0 0 2457 0 0 0 85 257 320 212 189 84 0 92 181 222 327 384 145 0 0 0 0 2611 0 0 0 0 59 254 198 176 66 0 64 172 206 252 76 0 0 0 0 0 2764 0 0 0 0 0 3 57 107 32 0 30 117 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: 19169 0.934 0.015 Data within expected delta 0.90: 12113 0.899 0.011 ================================================ Normal probability analysis, by run & partiality ====== Run number: 1, fulls ====== Number Slope Intercept All data: 6105 1.122 -0.275 Data within expected delta 0.90: 3857 1.078 -0.269 ====== Run number: 1, summed partials ====== Number Slope Intercept All data: 56982 1.038 0.031 Data within expected delta 0.90: 36006 0.979 0.027 ====== Run number: 1, fulls against fulls only ====== Number Slope Intercept All data: 473 1.011 0.000 Data within expected delta 0.90: 299 0.958 0.000 ========================================== Final assessment of SDcorrection multipliers Run Fulls Partials SdFac_used _corrected _fullsonly SdFac_used _corrected 1 2.2455 2.4216 2.1504 1.9640 1.9233 ================================================================================ 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 0.474 Rmeas (within I+/I-) 0.062 0.649 Rmeas (all I+ & I-) 0.058 0.643 Rpim (within I+/I-) 0.042 0.441 Rpim (all I+ & I-) 0.031 0.334 Fractional partial bias -0.022 -0.208 Total number of observations 72690 10852 Total number unique 20205 2970 Mean((I)/sd(I)) 17.1 2.3 Completeness 99.5 100.0 Multiplicity 3.6 3.7 Anomalous completeness 98.0 99.4 Anomalous multiplicity 1.8 1.8 DelAnom correlation between half-sets -0.225 -0.017 Mid-Slope of Anom Normal Probability 0.899 ================================================================================ Scala: ** Normal termination ** Times: User: 17.0s System: 0.9s Elapsed: 0:20