#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG scala
#CCP4I DATE 29 Nov 2007  21:03:26
#CCP4I USER pre
#CCP4I PROJECT Gamma
#CCP4I JOB_ID 57
#CCP4I SCRATCH /tmp/pre
#CCP4I HOSTNAME macf32-6.local
#CCP4I PID 5879


 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: Scala              version 6.0       :         ##
 ###############################################################
 User: pre  Run date: 29/11/2007 Run time: 21:03:27 


 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: 3.3.3                       *
                *    Date   : 17/11/2007                  *
                *                                         *
                *   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: /Users/pre/Projects/Gamma/Xe/GearXe1a_sort.mtz 

 * Title:

 Gamma Xe1 a..

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

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

        1 Gamma
          Gamma
          xe1a
             34.1623   54.8181   68.0522   90.0000   90.0000   90.0000
             1.54179

 * Number of Columns = 16

 * Number of Reflections = 106750

 * Missing value set to NaN in input mtz file

 * Number of Batches = 100

 * Column Labels :

 H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART

 * Column Types :

 H H H Y B J Q J Q R R R R R R R

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1

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

   34.1623   54.8181   68.0522   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00385    0.31271     (     16.116 -      1.788 A )

 * Sort Order :

      1     2     3     4     5

 * Space group = 'P212121' (number     19)

From ccp4_lrassn: expected type I does not match file type R for column MPART
(This may be intended for generic types R/I.) 

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /usr/local/CCP4versions/ccp4-6.0.2/lib/data/syminfo.lib

Reciprocal space symmetry: 
Space group: "P 21 21 21" Point group: "PG222" Laue group: "mmm" 
Reference asymmetric unit: "h>=0 and k>=0 and l>=0" 
  (change of basis may be applied) 

 Spacegroup 19 "P 21 21 21" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,-k,+l       5  -h,+k,-l       7  +h,-k,-l    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,+k,-l       6  +h,-k,+l       8  -h,+k,+l    
 Data line--- title Scale Xe1
 Data line--- name project Gamma crystal Gamma dataset xe1a
 Data line--- exclude EMAX     10.0
 Data line--- partials     check     test 0.95 1.05     nogap
 Data line--- intensities PROFILE     PARTIALS
 Data line--- final PARTIALS
 Data line--- scales     rotation SPACING 10     secondary 6     bfactor ON     tails 0.01 0.0 10.0
 Data line--- UNFIX V
 Data line--- FIX A0
 Data line--- UNFIX A1
 Data line--- initial MEAN
 Data line--- tie surface 0.001
 Data line--- cycles 10 converge 0.3 reject 2
 Data line--- reject scale     6.0 6.0
 Data line--- reject merge     6.0 6.0     all 10.0
 Data line--- anomalous on
 Data line--- output AVERAGE
 Data line--- print cycles nooverlap
 Data line--- RSIZE 80
 Comment line--- ## This script run with the command   ##########
>>>>>> CCP4 library signal ccp4_parser:Line is longer than allocated length, so truncated (Success)
	 raised in ccp4_parser <<<<<<
 Comment line--- # scala HKLIN "/Users/pre/Projects/Gamma/Xe/GearXe1a_sort.mtz" HKLOUT "/Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp" SCALES "/Users/pre/Projects/Gamma/Gamma_57.scala" ROGUES "/Users/pre/Projects/Gamma/Gamma_57_rogues.log" NORMPLOT "/Users/pre/Projects/Gamma/Gamma_57_normplot.xmgr" ANOMPLOT "/Users/pre/Projects/Gamma/Gamma_57_anomplot.xmgr" PLOT "/Users/pre/Projects/Gamma/Gamma_57_surface_plot.plt" CORRELPLOT "/Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr" ROGUEPLOT "/Users/pre/Projects/
 Comment line--- ################################################

Input keyworded commands (click for documentation):

TITLE Scale Xe1 NAME project Gamma crystal Gamma dataset xe1a EXCLUDE EMAX 10.0 PARTIALS check test 0.95 1.05 nogap INTENSITIES PROFILE PARTIALS FINAL PARTIALS SCALES rotation SPACING 10 secondary 6 bfactor ON tails 0.01 0.0 10.0 UNFIX V FIX A0 UNFIX A1 INITIAL MEAN TIE surface 0.001 CYCLES 10 converge 0.3 reject 2 REJECT scale 6.0 6.0 REJECT merge 6.0 6.0 all 10.0 ANOMALOUS on OUTPUT AVERAGE PRINT cycles nooverlap RSIZE 80

Contents



 Run number    1 consists of batches :-
    1001   1002   1003   1004   1005   1006   1007   1008   1009   1010   1011   1012   1013   1014   1015   1016
    1017   1018   1019   1020   1021   1022   1023   1024   1025   1026   1027   1028   1029   1030   1031   1032
    1033   1034   1035   1036   1037   1038   1039   1040   1041   1042   1043   1044   1045   1046   1047   1048
    1049   1050   1051   1052   1053   1054   1055   1056   1057   1058   1059   1060   1061   1062   1063   1064
    1065   1066   1067   1068   1069   1070   1071   1072   1073   1074   1075   1076   1077   1078   1079   1080
    1081   1082   1083   1084   1085   1086   1087   1088   1089   1090   1091   1092   1093   1094   1095   1096
    1097   1098   1099   1100

===== Dataset: Gamma/Gamma/xe1a
     Run(s):    1

* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength:  1.541790  Cell:     34.162    54.818    68.052    90.000    90.000    90.000
*   rms        0.000000   rms       0.000     0.000     0.000     0.000     0.000     0.000
  Wavelength:  1.541790  Cell:     34.162    54.818    68.052    90.000    90.000    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:    16.1165    1.7883



 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    10.000
     Maximum normalised F (ie E) for centric reflection     12.000
     Minimum probability before reflection is rejected   0.378E-43


 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- ====
    Reflections measured 3 or more times:    10.000   maximum deviation from weighted mean of all other observations
    Reflections measured twice:    10.000   maximum deviation from weighted mean

 TAILS parameter A0 fixed


 Run     1, spindle axis is closest to a*, angle     16.3


 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: Gamma/Gamma/xe1a

 Relative B-factor:    11 factors at intervals of    10.00 on rotation
 Scales:
     Along rotation axis:    11 scales at intervals of    10.00
     No variation of scale with detector coordinate
Spherical harmonic correction on SECONDARY beam direction in camera frame, l-order   6 non-centrosymmetric

 Diffuse scattering correction (TAILS), initial parameters:    0.01000   0.00000  10.00000

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




 SURFACE parameters will be TIED to zero (ie restrained to a spherical correction)
    with a standard deviation of     0.0010, number of ties =     48



 Tails parameters A1 will be TIED to initial values with a standard deviation of     4.0000, number of ties =      1


 Working array size =         73

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








 Initial scales for run     1
     1.0000    1.0406    1.1462    1.2818    1.3651    1.3311    1.2329    1.1986    1.1880    1.1226
     1.0877





  =====  Cycle     1  =====
 Residual Sum( w Del**2) =      0.835E+06, restraint residual =       0.00    , total residual =       0.104E+07
 Sum( w Del**2) / (m-n) =       24.21    
    2 eigenvalues filtered out, smallest =  -0.308E-10, largest filtered =    0.183E-09   Damping factor =   0.000
    34560 observations used from     8944 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
                0    outliers

 B-factors normalised on point    1 in run      1

 Mean and maximum shift/sd :      4.357    19.374 (parameter    30   Y1.5    )



=== Shifts for cycle    1


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 Shift    :     0.061    -0.452    -0.713    -0.409    -1.479    -1.008    -0.851    -1.125    -1.047    -0.244
 New value:     0.061    -0.452    -0.713    -0.409    -1.479    -1.008    -0.851    -1.125    -1.047    -0.244
 Error    :     0.165     0.131     0.121     0.120     0.115     0.117     0.116     0.115     0.106     0.129
 Number   :      4268      7671      8465      8480      8599      8601      8508      8398      8513      7555

 Parameter:    B1.11     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  
 Old value:     0.000     1.000     1.041     1.146     1.282     1.365     1.331     1.233     1.199     1.188
 Shift    :    -0.732     0.000     0.095    -0.020     0.040    -0.056    -0.166    -0.168    -0.117    -0.183
 New value:    -0.732     1.000     1.136     1.126     1.322     1.309     1.165     1.065     1.081     1.005
 Error    :     0.160     0.015     0.021     0.017     0.023     0.020     0.016     0.013     0.015     0.013
 Number   :      4074      6033      9406     12100     11988     12153     12114     12090     12053     11997

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.123     1.088     0.010     0.000    10.000     0.000     0.000     0.000     0.000     0.000
 Shift    :    -0.051    -0.129     0.002     0.000    20.875    -0.011     0.045     0.008     0.065     0.069
 New value:     1.071     0.959     0.012     0.000    30.875    -0.011     0.045     0.008     0.065     0.069
 Error    :     0.017     0.013     0.001     0.000     3.638     0.004     0.005     0.004     0.004     0.004
 Number   :      9325      5856      6216         0      6216     34560     34560     34560     34560     34560

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 Shift    :    -0.002    -0.007    -0.008     0.044    -0.009    -0.001     0.005    -0.015     0.003    -0.005
 New value:    -0.002    -0.007    -0.008     0.044    -0.009    -0.001     0.005    -0.015     0.003    -0.005
 Error    :     0.004     0.004     0.005     0.004     0.003     0.004     0.004     0.004     0.005     0.004
 Number   :     34560     34560     34560     34560     34560     34560     34560     34560     34560     34560

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 Shift    :     0.004     0.017     0.004    -0.006     0.011     0.048     0.006     0.001     0.004     0.003
 New value:     0.004     0.017     0.004    -0.006     0.011     0.048     0.006     0.001     0.004     0.003
 Error    :     0.003     0.003     0.004     0.004     0.004     0.004     0.004     0.004     0.004     0.003
 Number   :     34560     34560     34560     34560     34560     34560     34560     34560     34560     34560

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 Shift    :    -0.010    -0.008    -0.002     0.063     0.004    -0.001    -0.003     0.003    -0.001    -0.002
 New value:    -0.010    -0.008    -0.002     0.063     0.004    -0.001    -0.003     0.003    -0.001    -0.002
 Error    :     0.003     0.003     0.003     0.004     0.004     0.004     0.004     0.004     0.004     0.004
 Number   :     34560     34560     34560     34560     34560     34560     34560     34560     34560     34560

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 Shift    :    -0.014    -0.002    -0.004    -0.001    -0.002    -0.001     0.014     0.003     0.014     0.024
 New value:    -0.014    -0.002    -0.004    -0.001    -0.002    -0.001     0.014     0.003     0.014     0.024
 Error    :     0.002     0.002     0.002     0.002     0.002     0.002     0.003     0.003     0.003     0.003
 Number   :     34560     34560     34560     34560     34560     34560     34560     34560     34560     34560

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:     0.000     0.000     0.000
 Shift    :    -0.010    -0.002     0.023
 New value:    -0.010    -0.002     0.023
 Error    :     0.003     0.003     0.003
 Number   :     34560     34560     34560

FORMATTED      UNKNOWN file opened on unit   1

Logical name: SCALES, Filename: /Users/pre/Projects/Gamma/Gamma_57.scala




  =====  Cycle     2  =====
 Residual Sum( w Del**2) =      0.826E+05, restraint residual =      0.226E+11, total residual =       0.229E+06
 Sum( w Del**2) / (m-n) =       3.392    
    2 eigenvalues filtered out, smallest =   0.486E-03, largest filtered =    0.597E-02   Damping factor =   0.000
    24428 observations used from     6420 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2524    outliers

 B-factors normalised on point    1 in run      1

 Mean and maximum shift/sd :      3.795    17.994 (parameter    54   Y1.29   )



=== Shifts for cycle    2


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:     0.061    -0.452    -0.713    -0.409    -1.479    -1.008    -0.851    -1.125    -1.047    -0.244
 Shift    :    -0.013     0.092    -0.133     0.016    -0.298    -0.147     0.244     0.029     0.245     0.319
 New value:     0.048    -0.360    -0.846    -0.393    -1.777    -1.155    -0.608    -1.096    -0.802     0.075
 Error    :     0.087     0.068     0.060     0.058     0.054     0.053     0.053     0.053     0.051     0.063
 Number   :      2931      5377      6110      6111      6129      6089      6091      5990      6003      5203

 Parameter:    B1.11     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  
 Old value:    -0.732     1.000     1.136     1.126     1.322     1.309     1.165     1.065     1.081     1.005
 Shift    :     0.522     0.000     0.052    -0.002     0.066     0.020     0.018     0.055     0.020     0.043
 New value:    -0.210     1.000     1.188     1.124     1.387     1.328     1.184     1.120     1.101     1.048
 Error    :     0.075     0.008     0.012     0.009     0.014     0.011     0.010     0.008     0.009     0.008
 Number   :      2803      4197      6645      8643      8620      8681      8612      8630      8557      8428

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.071     0.959     0.012     0.000    30.875    -0.011     0.045     0.008     0.065     0.069
 Shift    :     0.023     0.051     0.001     0.000    -8.200     0.000    -0.005    -0.004    -0.017    -0.020
 New value:     1.094     1.010     0.013     0.000    22.675    -0.011     0.040     0.004     0.048     0.049
 Error    :     0.010     0.008     0.000     0.000     1.744     0.002     0.002     0.002     0.001     0.001
 Number   :      6453      4041      6146         0      6146     24428     24428     24428     24428     24428

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:    -0.002    -0.007    -0.008     0.044    -0.009    -0.001     0.005    -0.015     0.003    -0.005
 Shift    :    -0.001     0.003     0.010    -0.005     0.001    -0.001     0.000     0.005    -0.007     0.001
 New value:    -0.003    -0.004     0.002     0.039    -0.008    -0.002     0.005    -0.010    -0.003    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.001     0.001     0.002     0.002     0.001
 Number   :     24428     24428     24428     24428     24428     24428     24428     24428     24428     24428

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.004     0.017     0.004    -0.006     0.011     0.048     0.006     0.001     0.004     0.003
 Shift    :     0.004    -0.010    -0.003     0.002    -0.009    -0.024    -0.002     0.001     0.001     0.007
 New value:     0.007     0.007     0.001    -0.004     0.003     0.024     0.004     0.002     0.004     0.010
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     24428     24428     24428     24428     24428     24428     24428     24428     24428     24428

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.010    -0.008    -0.002     0.063     0.004    -0.001    -0.003     0.003    -0.001    -0.002
 Shift    :     0.004    -0.001     0.002    -0.026    -0.005     0.002     0.001     0.003    -0.001     0.001
 New value:    -0.006    -0.009     0.000     0.037     0.000     0.001    -0.001     0.006    -0.001    -0.001
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     24428     24428     24428     24428     24428     24428     24428     24428     24428     24428

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.014    -0.002    -0.004    -0.001    -0.002    -0.001     0.014     0.003     0.014     0.024
 Shift    :    -0.002     0.002    -0.001    -0.002     0.009    -0.006    -0.006     0.003    -0.015    -0.021
 New value:    -0.016    -0.001    -0.005    -0.003     0.007    -0.008     0.008     0.006    -0.001     0.003
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     24428     24428     24428     24428     24428     24428     24428     24428     24428     24428

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.010    -0.002     0.023
 Shift    :     0.005     0.001    -0.004
 New value:    -0.005    -0.001     0.018
 Error    :     0.001     0.001     0.001
 Number   :     24428     24428     24428


  =====  Cycle     3  =====
 Residual Sum( w Del**2) =      0.823E+05, restraint residual =      0.114E+11, total residual =       0.227E+06
 Sum( w Del**2) / (m-n) =       3.404    
    2 eigenvalues filtered out, smallest =   0.393E-03, largest filtered =    0.370E-02   Damping factor =   0.000
    24247 observations used from     6360 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2584    outliers

 B-factors normalised on point   11 in run      1

 Mean and maximum shift/sd :      1.426     5.970 (parameter    46   Y1.21   )



=== Shifts for cycle    3


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:     0.048    -0.360    -0.846    -0.393    -1.777    -1.155    -0.608    -1.096    -0.802     0.075
 Shift    :    -0.151    -0.090    -0.050    -0.048    -0.157    -0.084     0.115    -0.013     0.137    -0.016
 New value:    -0.103    -0.449    -0.896    -0.441    -1.935    -1.239    -0.493    -1.109    -0.665     0.059
 Error    :     0.089     0.069     0.060     0.059     0.055     0.055     0.054     0.054     0.052     0.064
 Number   :      2858      5297      6099      6101      6124      6071      6068      5953      5949      5127

 Parameter:    B1.11     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  
 Old value:    -0.210     1.000     1.188     1.124     1.387     1.328     1.184     1.120     1.101     1.048
 Shift    :     0.202     0.000     0.015     0.011     0.029     0.019     0.015     0.034     0.010     0.032
 New value:    -0.008     1.000     1.203     1.135     1.416     1.347     1.199     1.154     1.111     1.080
 Error    :     0.077     0.008     0.012     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2764      4117      6566      8585      8621      8669      8586      8616      8491      8354

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.094     1.010     0.013     0.000    22.675    -0.011     0.040     0.004     0.048     0.049
 Shift    :     0.001     0.033     0.001     0.000    -1.496     0.003    -0.006    -0.001    -0.005    -0.006
 New value:     1.095     1.043     0.014     0.000    21.179    -0.008     0.033     0.004     0.043     0.044
 Error    :     0.010     0.009     0.000     0.000     1.236     0.002     0.002     0.002     0.001     0.001
 Number   :      6369      3989      8017         0      8017     24247     24247     24247     24247     24247

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:    -0.003    -0.004     0.002     0.039    -0.008    -0.002     0.005    -0.010    -0.003    -0.004
 Shift    :     0.000     0.001     0.000    -0.003     0.001     0.001     0.000     0.004    -0.004     0.000
 New value:    -0.003    -0.003     0.003     0.036    -0.007    -0.001     0.005    -0.006    -0.007    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.001     0.001     0.002     0.002     0.001
 Number   :     24247     24247     24247     24247     24247     24247     24247     24247     24247     24247

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.007     0.007     0.001    -0.004     0.003     0.024     0.004     0.002     0.004     0.010
 Shift    :     0.001    -0.001    -0.001     0.000    -0.004    -0.009    -0.001     0.000    -0.003    -0.001
 New value:     0.008     0.006     0.001    -0.003    -0.002     0.015     0.004     0.002     0.001     0.009
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     24247     24247     24247     24247     24247     24247     24247     24247     24247     24247

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.006    -0.009     0.000     0.037     0.000     0.001    -0.001     0.006    -0.001    -0.001
 Shift    :    -0.001     0.000     0.001    -0.008     0.000     0.000     0.001    -0.001     0.002     0.000
 New value:    -0.007    -0.009     0.001     0.029     0.000     0.001    -0.001     0.006     0.001     0.000
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     24247     24247     24247     24247     24247     24247     24247     24247     24247     24247

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.016    -0.001    -0.005    -0.003     0.007    -0.008     0.008     0.006    -0.001     0.003
 Shift    :     0.001     0.000    -0.001    -0.001     0.001    -0.001     0.000     0.000    -0.003    -0.006
 New value:    -0.015    -0.001    -0.006    -0.003     0.007    -0.009     0.007     0.006    -0.004    -0.003
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     24247     24247     24247     24247     24247     24247     24247     24247     24247     24247

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.005    -0.001     0.018
 Shift    :     0.001     0.000    -0.003
 New value:    -0.004    -0.001     0.015
 Error    :     0.001     0.001     0.001
 Number   :     24247     24247     24247


  =====  Cycle     4  =====
 Residual Sum( w Del**2) =      0.822E+05, restraint residual =      0.864E+10, total residual =       0.227E+06
 Sum( w Del**2) / (m-n) =       3.415    
    2 eigenvalues filtered out, smallest =   0.348E-03, largest filtered =    0.296E-02   Damping factor =   0.000
    24138 observations used from     6313 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2631    outliers

 B-factors normalised on point   11 in run      1

 Mean and maximum shift/sd :      0.943     3.201 (parameter    54   Y1.29   )



=== 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:    -0.103    -0.449    -0.896    -0.441    -1.935    -1.239    -0.493    -1.109    -0.665     0.059
 Shift    :    -0.152    -0.112    -0.032    -0.046    -0.121    -0.031     0.093     0.067    -0.023    -0.012
 New value:    -0.254    -0.561    -0.928    -0.488    -2.055    -1.270    -0.400    -1.042    -0.688     0.046
 Error    :     0.090     0.070     0.061     0.060     0.055     0.055     0.056     0.055     0.053     0.064
 Number   :      2794      5213      6030      6071      6104      6064      6059      5937      5952      5140

 Parameter:    B1.11     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  
 Old value:    -0.008     1.000     1.203     1.135     1.416     1.347     1.199     1.154     1.111     1.080
 Shift    :     0.001     0.000     0.011     0.010     0.025     0.017     0.015     0.025     0.018     0.014
 New value:    -0.006     1.000     1.214     1.145     1.441     1.364     1.214     1.179     1.129     1.094
 Error    :     0.078     0.008     0.013     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2772      4036      6480      8490      8578      8647      8577      8602      8479      8364

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.095     1.043     0.014     0.000    21.179    -0.008     0.033     0.004     0.043     0.044
 Shift    :     0.013     0.017     0.001     0.000    -1.085     0.001    -0.003     0.000    -0.003    -0.003
 New value:     1.108     1.060     0.014     0.000    20.094    -0.008     0.030     0.003     0.041     0.041
 Error    :     0.010     0.009     0.000     0.000     1.051     0.002     0.002     0.002     0.001     0.001
 Number   :      6379      4002      9437         0      9437     24138     24138     24138     24138     24138

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:    -0.003    -0.003     0.003     0.036    -0.007    -0.001     0.005    -0.006    -0.007    -0.004
 Shift    :     0.000     0.000     0.001    -0.003     0.000     0.000    -0.001     0.002    -0.002     0.000
 New value:    -0.003    -0.003     0.003     0.033    -0.007    -0.001     0.005    -0.005    -0.009    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.001     0.001     0.002     0.002     0.001
 Number   :     24138     24138     24138     24138     24138     24138     24138     24138     24138     24138

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.008     0.006     0.001    -0.003    -0.002     0.015     0.004     0.002     0.001     0.009
 Shift    :     0.000     0.000    -0.001     0.000    -0.003    -0.004    -0.001     0.000    -0.002    -0.001
 New value:     0.007     0.007     0.000    -0.003    -0.005     0.010     0.003     0.002    -0.001     0.009
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     24138     24138     24138     24138     24138     24138     24138     24138     24138     24138

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.007    -0.009     0.001     0.029     0.000     0.001    -0.001     0.006     0.001     0.000
 Shift    :    -0.001     0.000     0.001    -0.005     0.000    -0.001     0.000     0.000     0.001     0.001
 New value:    -0.008    -0.009     0.002     0.024     0.001     0.000    -0.001     0.005     0.002     0.001
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     24138     24138     24138     24138     24138     24138     24138     24138     24138     24138

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.015    -0.001    -0.006    -0.003     0.007    -0.009     0.007     0.006    -0.004    -0.003
 Shift    :     0.000    -0.001     0.000     0.000    -0.001     0.000    -0.001    -0.001     0.000    -0.003
 New value:    -0.015    -0.002    -0.006    -0.004     0.006    -0.009     0.006     0.005    -0.004    -0.006
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     24138     24138     24138     24138     24138     24138     24138     24138     24138     24138

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.004    -0.001     0.015
 Shift    :     0.001     0.000    -0.002
 New value:    -0.003    -0.001     0.013
 Error    :     0.001     0.001     0.001
 Number   :     24138     24138     24138


  =====  Cycle     5  =====
 Residual Sum( w Del**2) =      0.814E+05, restraint residual =      0.730E+10, total residual =       0.226E+06
 Sum( w Del**2) / (m-n) =       3.396    
    2 eigenvalues filtered out, smallest =   0.316E-03, largest filtered =    0.259E-02   Damping factor =   0.000
    24029 observations used from     6281 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2663    outliers

 B-factors normalised on point   11 in run      1

 Mean and maximum shift/sd :      0.606     2.788 (parameter    23   V.1     )



=== Shifts for cycle    5


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.254    -0.561    -0.928    -0.488    -2.055    -1.270    -0.400    -1.042    -0.688     0.046
 Shift    :    -0.125    -0.032    -0.058    -0.043    -0.019    -0.027     0.096     0.026     0.018    -0.002
 New value:    -0.379    -0.593    -0.985    -0.530    -2.074    -1.297    -0.304    -1.017    -0.670     0.045
 Error    :     0.091     0.070     0.061     0.060     0.056     0.055     0.056     0.055     0.053     0.064
 Number   :      2760      5166      5985      6046      6073      6040      6043      5917      5946      5142

 Parameter:    B1.11     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  
 Old value:    -0.006     1.000     1.214     1.145     1.441     1.364     1.214     1.179     1.129     1.094
 Shift    :     0.000     0.000     0.002     0.005     0.010     0.014     0.007     0.016     0.009     0.008
 New value:    -0.006     1.000     1.216     1.150     1.451     1.378     1.221     1.195     1.138     1.102
 Error    :     0.078     0.008     0.012     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2772      3987      6422      8422      8530      8606      8545      8569      8458      8356

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.108     1.060     0.014     0.000    20.094    -0.008     0.030     0.003     0.041     0.041
 Shift    :     0.008     0.009     0.000     0.000    -1.273     0.000    -0.002     0.000    -0.002    -0.001
 New value:     1.116     1.068     0.015     0.000    18.822    -0.008     0.029     0.003     0.039     0.039
 Error    :     0.010     0.009     0.000     0.000     0.940     0.002     0.002     0.002     0.001     0.001
 Number   :      6370      4005     10505         0     10505     24029     24029     24029     24029     24029

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:    -0.003    -0.003     0.003     0.033    -0.007    -0.001     0.005    -0.005    -0.009    -0.004
 Shift    :     0.001     0.001     0.000    -0.002     0.000     0.001    -0.001     0.000    -0.001     0.000
 New value:    -0.002    -0.002     0.003     0.031    -0.007     0.000     0.003    -0.004    -0.010    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.002     0.001     0.002     0.002     0.001
 Number   :     24029     24029     24029     24029     24029     24029     24029     24029     24029     24029

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.007     0.007     0.000    -0.003    -0.005     0.010     0.003     0.002    -0.001     0.009
 Shift    :    -0.001     0.000    -0.001     0.000    -0.002    -0.002    -0.001     0.000    -0.001    -0.001
 New value:     0.007     0.007    -0.001    -0.003    -0.006     0.008     0.002     0.002    -0.002     0.008
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     24029     24029     24029     24029     24029     24029     24029     24029     24029     24029

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.008    -0.009     0.002     0.024     0.001     0.000    -0.001     0.005     0.002     0.001
 Shift    :     0.000     0.001     0.000    -0.003     0.000     0.000     0.000     0.000     0.001     0.001
 New value:    -0.008    -0.008     0.002     0.021     0.001     0.000    -0.001     0.006     0.003     0.001
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     24029     24029     24029     24029     24029     24029     24029     24029     24029     24029

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.015    -0.002    -0.006    -0.004     0.006    -0.009     0.006     0.005    -0.004    -0.006
 Shift    :     0.000    -0.001     0.000     0.000    -0.001     0.000    -0.001     0.000     0.001    -0.001
 New value:    -0.014    -0.002    -0.006    -0.003     0.005    -0.008     0.005     0.005    -0.003    -0.007
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     24029     24029     24029     24029     24029     24029     24029     24029     24029     24029

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.003    -0.001     0.013
 Shift    :     0.000     0.000    -0.001
 New value:    -0.004    -0.001     0.012
 Error    :     0.001     0.001     0.001
 Number   :     24029     24029     24029


  =====  Cycle     6  =====
 Residual Sum( w Del**2) =      0.810E+05, restraint residual =      0.663E+10, total residual =       0.225E+06
 Sum( w Del**2) / (m-n) =       3.392    
    2 eigenvalues filtered out, smallest =   0.299E-03, largest filtered =    0.240E-02   Damping factor =   0.000
    23957 observations used from     6260 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2684    outliers

 B-factors normalised on point   11 in run      1

 Mean and maximum shift/sd :      0.421     2.190 (parameter    23   V.1     )



=== Shifts for cycle    6


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.379    -0.593    -0.985    -0.530    -2.074    -1.297    -0.304    -1.017    -0.670     0.045
 Shift    :    -0.129    -0.041    -0.053    -0.060    -0.050    -0.024     0.012     0.009    -0.014    -0.013
 New value:    -0.508    -0.634    -1.038    -0.590    -2.124    -1.321    -0.291    -1.008    -0.683     0.032
 Error    :     0.091     0.070     0.062     0.060     0.056     0.055     0.056     0.055     0.053     0.064
 Number   :      2747      5134      5959      6020      6058      6035      6050      5920      5931      5115

 Parameter:    B1.11     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  
 Old value:    -0.006     1.000     1.216     1.150     1.451     1.378     1.221     1.195     1.138     1.102
 Shift    :     0.001     0.000     0.002     0.006     0.003     0.009     0.007     0.007     0.007     0.006
 New value:    -0.005     1.000     1.218     1.155     1.454     1.387     1.228     1.202     1.145     1.108
 Error    :     0.079     0.008     0.012     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2758      3966      6385      8381      8491      8584      8535      8576      8451      8337

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.116     1.068     0.015     0.000    18.822    -0.008     0.029     0.003     0.039     0.039
 Shift    :     0.004     0.008     0.000     0.000    -0.802     0.000    -0.001     0.000    -0.001    -0.001
 New value:     1.120     1.076     0.015     0.000    18.019    -0.008     0.028     0.003     0.037     0.039
 Error    :     0.010     0.009     0.000     0.000     0.849     0.002     0.002     0.002     0.001     0.001
 Number   :      6347      3986     11361         0     11361     23957     23957     23957     23957     23957

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:    -0.002    -0.002     0.003     0.031    -0.007     0.000     0.003    -0.004    -0.010    -0.004
 Shift    :     0.001     0.000     0.000    -0.001     0.000     0.000    -0.001     0.000     0.000     0.000
 New value:    -0.001    -0.002     0.003     0.030    -0.006     0.000     0.002    -0.004    -0.011    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.002     0.001     0.002     0.002     0.001
 Number   :     23957     23957     23957     23957     23957     23957     23957     23957     23957     23957

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.007     0.007    -0.001    -0.003    -0.006     0.008     0.002     0.002    -0.002     0.008
 Shift    :     0.000     0.000     0.000     0.000    -0.001    -0.001    -0.001     0.000     0.000     0.000
 New value:     0.006     0.007    -0.001    -0.002    -0.007     0.007     0.001     0.002    -0.003     0.008
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     23957     23957     23957     23957     23957     23957     23957     23957     23957     23957

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.008    -0.008     0.002     0.021     0.001     0.000    -0.001     0.006     0.003     0.001
 Shift    :     0.000     0.001     0.000    -0.001     0.000     0.000     0.000     0.000     0.001     0.000
 New value:    -0.008    -0.007     0.002     0.020     0.001     0.000    -0.001     0.006     0.004     0.002
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     23957     23957     23957     23957     23957     23957     23957     23957     23957     23957

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.014    -0.002    -0.006    -0.003     0.005    -0.008     0.005     0.005    -0.003    -0.007
 Shift    :     0.000     0.000     0.000     0.000    -0.001     0.000    -0.001     0.000     0.001     0.000
 New value:    -0.014    -0.002    -0.006    -0.004     0.004    -0.008     0.004     0.005    -0.002    -0.007
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     23957     23957     23957     23957     23957     23957     23957     23957     23957     23957

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.004    -0.001     0.012
 Shift    :     0.000     0.000     0.000
 New value:    -0.004    -0.001     0.012
 Error    :     0.001     0.001     0.001
 Number   :     23957     23957     23957


  =====  Cycle     7  =====
 Residual Sum( w Del**2) =      0.800E+05, restraint residual =      0.624E+10, total residual =       0.223E+06
 Sum( w Del**2) / (m-n) =       3.370    
    2 eigenvalues filtered out, smallest =   0.288E-03, largest filtered =    0.230E-02   Damping factor =   0.000
    23824 observations used from     6228 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2716    outliers

 B-factors normalised on point   11 in run      1

 Mean and maximum shift/sd :      0.397     1.730 (parameter    23   V.1     )



=== Shifts for cycle    7


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.508    -0.634    -1.038    -0.590    -2.124    -1.321    -0.291    -1.008    -0.683     0.032
 Shift    :    -0.101     0.004    -0.023     0.018    -0.025     0.028     0.051     0.031     0.046     0.017
 New value:    -0.609    -0.631    -1.061    -0.573    -2.149    -1.292    -0.241    -0.976    -0.637     0.049
 Error    :     0.091     0.071     0.062     0.061     0.056     0.056     0.056     0.055     0.054     0.065
 Number   :      2724      5093      5914      5982      6021      6009      6031      5897      5912      5086

 Parameter:    B1.11     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  
 Old value:    -0.005     1.000     1.218     1.155     1.454     1.387     1.228     1.202     1.145     1.108
 Shift    :    -0.002     0.000     0.006     0.002     0.012     0.003     0.010     0.005     0.007     0.007
 New value:    -0.007     1.000     1.224     1.158     1.465     1.390     1.238     1.207     1.152     1.115
 Error    :     0.079     0.008     0.013     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2742      3931      6339      8315      8434      8537      8498      8548      8419      8305

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.120     1.076     0.015     0.000    18.019    -0.008     0.028     0.003     0.037     0.039
 Shift    :     0.005     0.006     0.000     0.000    -0.595     0.000    -0.001     0.000    -0.001    -0.001
 New value:     1.125     1.082     0.016     0.000    17.425    -0.008     0.027     0.002     0.036     0.038
 Error    :     0.010     0.009     0.000     0.000     0.793     0.002     0.002     0.002     0.001     0.001
 Number   :      6314      3967     12000         0     12000     23824     23824     23824     23824     23824

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:    -0.001    -0.002     0.003     0.030    -0.006     0.000     0.002    -0.004    -0.011    -0.004
 Shift    :     0.001     0.000     0.000    -0.001     0.000     0.000    -0.001     0.000     0.000     0.000
 New value:     0.000    -0.002     0.003     0.029    -0.006     0.000     0.002    -0.003    -0.011    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.002     0.001     0.002     0.002     0.001
 Number   :     23824     23824     23824     23824     23824     23824     23824     23824     23824     23824

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.006     0.007    -0.001    -0.002    -0.007     0.007     0.001     0.002    -0.003     0.008
 Shift    :     0.000     0.000     0.000     0.000    -0.001    -0.001     0.000     0.000     0.000     0.000
 New value:     0.006     0.007    -0.002    -0.002    -0.008     0.006     0.001     0.001    -0.003     0.007
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     23824     23824     23824     23824     23824     23824     23824     23824     23824     23824

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.008    -0.007     0.002     0.020     0.001     0.000    -0.001     0.006     0.004     0.002
 Shift    :     0.000     0.000     0.000    -0.002     0.000     0.000     0.000     0.000     0.000     0.000
 New value:    -0.008    -0.007     0.002     0.018     0.001    -0.001    -0.002     0.006     0.004     0.002
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     23824     23824     23824     23824     23824     23824     23824     23824     23824     23824

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.014    -0.002    -0.006    -0.004     0.004    -0.008     0.004     0.005    -0.002    -0.007
 Shift    :     0.000     0.000     0.000     0.000    -0.001     0.000    -0.001     0.000     0.001    -0.001
 New value:    -0.014    -0.003    -0.006    -0.004     0.003    -0.008     0.004     0.004    -0.001    -0.008
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     23824     23824     23824     23824     23824     23824     23824     23824     23824     23824

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.004    -0.001     0.012
 Shift    :     0.000     0.000    -0.001
 New value:    -0.004    -0.001     0.011
 Error    :     0.001     0.001     0.001
 Number   :     23824     23824     23824


  =====  Cycle     8  =====
 Residual Sum( w Del**2) =      0.797E+05, restraint residual =      0.590E+10, total residual =       0.222E+06
 Sum( w Del**2) / (m-n) =       3.364    
    2 eigenvalues filtered out, smallest =   0.279E-03, largest filtered =    0.221E-02   Damping factor =   0.000
    23754 observations used from     6210 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2734    outliers

 B-factors normalised on point   10 in run      1

 Mean and maximum shift/sd :      0.233     1.283 (parameter    23   V.1     )



=== Shifts for cycle    8


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.609    -0.631    -1.061    -0.573    -2.149    -1.292    -0.241    -0.976    -0.637     0.049
 Shift    :    -0.047    -0.006     0.022    -0.002     0.017     0.024     0.034     0.041     0.024     0.038
 New value:    -0.656    -0.636    -1.039    -0.575    -2.132    -1.268    -0.207    -0.935    -0.613     0.087
 Error    :     0.091     0.071     0.062     0.061     0.056     0.056     0.056     0.055     0.054     0.065
 Number   :      2716      5082      5899      5967      5996      5993      6020      5884      5890      5070

 Parameter:    B1.11     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  
 Old value:    -0.007     1.000     1.224     1.158     1.465     1.390     1.238     1.207     1.152     1.115
 Shift    :    -0.021     0.000    -0.008     0.002    -0.006     0.000    -0.001     0.000    -0.001    -0.002
 New value:    -0.027     1.000     1.216     1.160     1.459     1.390     1.237     1.207     1.151     1.113
 Error    :     0.079     0.008     0.012     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2732      3916      6330      8291      8410      8507      8475      8525      8394      8280

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.125     1.082     0.016     0.000    17.425    -0.008     0.027     0.002     0.036     0.038
 Shift    :     0.000    -0.004     0.000     0.000    -0.257     0.000    -0.001     0.000    -0.001     0.000
 New value:     1.125     1.078     0.016     0.000    17.168    -0.008     0.026     0.003     0.035     0.037
 Error    :     0.010     0.009     0.000     0.000     0.750     0.002     0.002     0.002     0.001     0.001
 Number   :      6290      3953     12577         0     12577     23754     23754     23754     23754     23754

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:     0.000    -0.002     0.003     0.029    -0.006     0.000     0.002    -0.003    -0.011    -0.004
 Shift    :     0.000     0.000     0.000    -0.001     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     0.000    -0.002     0.003     0.028    -0.006     0.000     0.002    -0.003    -0.011    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.002     0.001     0.002     0.002     0.001
 Number   :     23754     23754     23754     23754     23754     23754     23754     23754     23754     23754

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.006     0.007    -0.002    -0.002    -0.008     0.006     0.001     0.001    -0.003     0.007
 Shift    :     0.000     0.000     0.000     0.000     0.000    -0.001     0.000     0.000     0.000     0.000
 New value:     0.006     0.007    -0.002    -0.002    -0.008     0.005     0.001     0.001    -0.003     0.007
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     23754     23754     23754     23754     23754     23754     23754     23754     23754     23754

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.008    -0.007     0.002     0.018     0.001    -0.001    -0.002     0.006     0.004     0.002
 Shift    :     0.000     0.000     0.000    -0.001     0.000     0.000     0.000     0.000     0.000     0.000
 New value:    -0.008    -0.007     0.002     0.017     0.002    -0.001    -0.002     0.006     0.005     0.002
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     23754     23754     23754     23754     23754     23754     23754     23754     23754     23754

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.014    -0.003    -0.006    -0.004     0.003    -0.008     0.004     0.004    -0.001    -0.008
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.001     0.000
 New value:    -0.014    -0.003    -0.006    -0.004     0.003    -0.008     0.003     0.004    -0.001    -0.008
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     23754     23754     23754     23754     23754     23754     23754     23754     23754     23754

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.004    -0.001     0.011
 Shift    :     0.000     0.000    -0.001
 New value:    -0.004    -0.001     0.010
 Error    :     0.001     0.001     0.001
 Number   :     23754     23754     23754


  =====  Cycle     9  =====
 Residual Sum( w Del**2) =      0.793E+05, restraint residual =      0.567E+10, total residual =       0.222E+06
 Sum( w Del**2) / (m-n) =       3.360    
    2 eigenvalues filtered out, smallest =   0.272E-03, largest filtered =    0.215E-02   Damping factor =   0.000
    23679 observations used from     6191 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2753    outliers

 B-factors normalised on point   10 in run      1

 Mean and maximum shift/sd :      0.171     0.874 (parameter    23   V.1     )



=== Shifts for cycle    9


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.656    -0.636    -1.039    -0.575    -2.132    -1.268    -0.207    -0.935    -0.613     0.087
 Shift    :    -0.065    -0.010     0.001    -0.014    -0.013    -0.003     0.014     0.020     0.001    -0.001
 New value:    -0.720    -0.646    -1.038    -0.588    -2.145    -1.271    -0.193    -0.915    -0.612     0.086
 Error    :     0.091     0.071     0.062     0.061     0.057     0.056     0.056     0.055     0.054     0.065
 Number   :      2703      5056      5864      5947      5978      5977      6002      5871      5877      5062

 Parameter:    B1.11     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  
 Old value:    -0.027     1.000     1.216     1.160     1.459     1.390     1.237     1.207     1.151     1.113
 Shift    :     0.002     0.000    -0.001     0.004     0.001     0.002     0.003     0.002     0.004    -0.001
 New value:    -0.025     1.000     1.215     1.164     1.460     1.392     1.240     1.208     1.155     1.113
 Error    :     0.079     0.008     0.012     0.009     0.014     0.011     0.010     0.009     0.009     0.008
 Number   :      2728      3897      6300      8255      8381      8480      8457      8498      8375      8262

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.125     1.078     0.016     0.000    17.168    -0.008     0.026     0.003     0.035     0.037
 Shift    :     0.003     0.001     0.000     0.000    -0.174     0.000     0.000     0.000    -0.001     0.000
 New value:     1.128     1.079     0.016     0.000    16.994    -0.008     0.026     0.003     0.035     0.037
 Error    :     0.010     0.009     0.000     0.000     0.729     0.002     0.002     0.002     0.001     0.001
 Number   :      6278      3943     12957         0     12957     23679     23679     23679     23679     23679

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:     0.000    -0.002     0.003     0.028    -0.006     0.000     0.002    -0.003    -0.011    -0.004
 Shift    :     0.000     0.000     0.000    -0.001     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     0.000    -0.002     0.003     0.028    -0.005     0.000     0.001    -0.003    -0.011    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.002     0.001     0.002     0.002     0.001
 Number   :     23679     23679     23679     23679     23679     23679     23679     23679     23679     23679

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.006     0.007    -0.002    -0.002    -0.008     0.005     0.001     0.001    -0.003     0.007
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     0.006     0.007    -0.002    -0.002    -0.009     0.005     0.000     0.001    -0.003     0.007
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     23679     23679     23679     23679     23679     23679     23679     23679     23679     23679

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.008    -0.007     0.002     0.017     0.002    -0.001    -0.002     0.006     0.005     0.002
 Shift    :     0.000     0.000     0.000    -0.001     0.000     0.000     0.000     0.000     0.000     0.000
 New value:    -0.008    -0.007     0.002     0.016     0.002    -0.001    -0.002     0.006     0.005     0.002
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     23679     23679     23679     23679     23679     23679     23679     23679     23679     23679

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.014    -0.003    -0.006    -0.004     0.003    -0.008     0.003     0.004    -0.001    -0.008
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.001     0.000
 New value:    -0.015    -0.003    -0.006    -0.004     0.003    -0.007     0.003     0.004     0.000    -0.008
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     23679     23679     23679     23679     23679     23679     23679     23679     23679     23679

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.004    -0.001     0.010
 Shift    :     0.000     0.000     0.000
 New value:    -0.004    -0.001     0.010
 Error    :     0.001     0.001     0.001
 Number   :     23679     23679     23679


  =====  Cycle    10  =====
 Residual Sum( w Del**2) =      0.792E+05, restraint residual =      0.553E+10, total residual =       0.221E+06
 Sum( w Del**2) / (m-n) =       3.358    
    2 eigenvalues filtered out, smallest =   0.269E-03, largest filtered =    0.212E-02   Damping factor =   0.000
    23650 observations used from     6182 independent reflections
 Whole reflections rejected (all observations):
             2522    too weak
             2762    outliers

 B-factors normalised on point   10 in run      1

 Mean and maximum shift/sd :      0.149     0.659 (parameter    23   V.1     )



=== Shifts for cycle   10


 Run number     1

 Parameter:    B1.1      B1.2      B1.3      B1.4      B1.5      B1.6      B1.7      B1.8      B1.9      B1.10   
 Old value:    -0.720    -0.646    -1.038    -0.588    -2.145    -1.271    -0.193    -0.915    -0.612     0.086
 Shift    :    -0.050    -0.004     0.019     0.003     0.010     0.021    -0.002     0.019     0.024    -0.004
 New value:    -0.771    -0.650    -1.019    -0.585    -2.136    -1.250    -0.195    -0.896    -0.588     0.082
 Error    :     0.092     0.071     0.062     0.061     0.057     0.056     0.056     0.055     0.054     0.065
 Number   :      2700      5046      5853      5941      5972      5971      5999      5866      5867      5052

 Parameter:    B1.11     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  
 Old value:    -0.025     1.000     1.215     1.164     1.460     1.392     1.240     1.208     1.155     1.113
 Shift    :     0.008     0.000     0.002     0.005     0.002     0.004     0.005     0.000     0.004     0.003
 New value:    -0.017     1.000     1.218     1.169     1.462     1.396     1.245     1.209     1.159     1.116
 Error    :     0.079     0.008     0.012     0.009     0.014     0.012     0.010     0.009     0.009     0.008
 Number   :      2724      3891      6289      8244      8368      8472      8449      8490      8365      8251

 Parameter:    K1.10.1   K1.11.1   V.1       A0.1      A1.1      Y1.1      Y1.2      Y1.3      Y1.4      Y1.5    
 Old value:     1.128     1.079     0.016     0.000    16.994    -0.008     0.026     0.003     0.035     0.037
 Shift    :     0.002     0.002     0.000     0.000    -0.128     0.000     0.000     0.000     0.000     0.000
 New value:     1.130     1.081     0.016     0.000    16.866    -0.008     0.026     0.003     0.034     0.037
 Error    :     0.010     0.009     0.000     0.000     0.712     0.002     0.002     0.002     0.001     0.001
 Number   :      6268      3935     13211         0     13211     23650     23650     23650     23650     23650

 Parameter:    Y1.6      Y1.7      Y1.8      Y1.9      Y1.10     Y1.11     Y1.12     Y1.13     Y1.14     Y1.15   
 Old value:     0.000    -0.002     0.003     0.028    -0.005     0.000     0.001    -0.003    -0.011    -0.004
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     0.000    -0.002     0.003     0.028    -0.005     0.001     0.002    -0.003    -0.011    -0.004
 Error    :     0.002     0.002     0.002     0.001     0.001     0.002     0.001     0.002     0.002     0.001
 Number   :     23650     23650     23650     23650     23650     23650     23650     23650     23650     23650

 Parameter:    Y1.16     Y1.17     Y1.18     Y1.19     Y1.20     Y1.21     Y1.22     Y1.23     Y1.24     Y1.25   
 Old value:     0.006     0.007    -0.002    -0.002    -0.009     0.005     0.000     0.001    -0.003     0.007
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:     0.006     0.007    -0.002    -0.002    -0.009     0.005     0.000     0.001    -0.003     0.007
 Error    :     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.002     0.001
 Number   :     23650     23650     23650     23650     23650     23650     23650     23650     23650     23650

 Parameter:    Y1.26     Y1.27     Y1.28     Y1.29     Y1.30     Y1.31     Y1.32     Y1.33     Y1.34     Y1.35   
 Old value:    -0.008    -0.007     0.002     0.016     0.002    -0.001    -0.002     0.006     0.005     0.002
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:    -0.008    -0.007     0.002     0.016     0.002    -0.001    -0.002     0.006     0.005     0.002
 Error    :     0.001     0.001     0.001     0.001     0.001     0.002     0.002     0.002     0.002     0.001
 Number   :     23650     23650     23650     23650     23650     23650     23650     23650     23650     23650

 Parameter:    Y1.36     Y1.37     Y1.38     Y1.39     Y1.40     Y1.41     Y1.42     Y1.43     Y1.44     Y1.45   
 Old value:    -0.015    -0.003    -0.006    -0.004     0.003    -0.007     0.003     0.004     0.000    -0.008
 Shift    :     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000     0.000
 New value:    -0.014    -0.004    -0.006    -0.003     0.003    -0.007     0.003     0.004     0.000    -0.008
 Error    :     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001     0.001
 Number   :     23650     23650     23650     23650     23650     23650     23650     23650     23650     23650

 Parameter:    Y1.46     Y1.47     Y1.48   
 Old value:    -0.004    -0.001     0.010
 Shift    :     0.000     0.000     0.000
 New value:    -0.004    -0.001     0.010
 Error    :     0.001     0.001     0.001
 Number   :     23650     23650     23650


 ********************************
 ********************************

  WARNING WARNING WARNING 

 Scaling has not converged!!
 Mean and maximum shift/sd :      0.149     0.659 on parameter V.1     


 ********************************
 ********************************


Final scale factors

************************************************************************************************************************ Final scale factors: ==================== ============ Run 1 ============= Relative B-factors: 1 2 3 4 5 6 7 8 9 10 11 B-smooth: -0.8 -0.7 -0.9 -0.8 -1.9 -1.2 -0.4 -0.8 -0.5 0.0 0.0 B-factor: -0.8 -0.7 -1.0 -0.6 -2.1 -1.2 -0.2 -0.9 -0.6 0.1 0.0 sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 Position: 11.0 21.0 31.0 41.0 51.0 61.0 71.0 81.0 91.0 101.0 111.0 Scales -- smoothed, individual, (sd): 1 2 3 4 5 6 7 8 1.050 1.154 1.232 1.375 1.374 1.266 1.205 1.160 1.000 1.218 1.169 1.462 1.396 1.245 1.209 1.159 (0.008) (0.012) (0.009) (0.014) (0.012) (0.010) (0.009) (0.009) Rotation 11.00 21.00 31.00 41.00 51.00 61.00 71.00 81.00 9 10 11 1.128 1.116 1.094 1.116 1.130 1.081 (0.008) (0.010) (0.009) Rotation 91.00 101.00 111.00 Diffuse scattering correction (TAILS) Half-width (A**-1): 0.016 Fraction at zero theta: 0.00000 Fraction slope: 16.86591 Fraction at maximum resolution: 1.31853 (resolution 1.788A ) Spherical harmonic expansion coefficients in SECONDARY beam frame -0.008 0.026 0.003 0.034 0.037 0.000 -0.002 0.003 0.028 -0.005 0.001 0.002 -0.003 -0.011 -0.004 0.006 0.007 -0.002 -0.002 -0.009 0.005 0.000 0.001 -0.003 0.007 -0.008 -0.007 0.002 0.016 0.002 -0.001 -0.002 0.006 0.005 0.002 -0.014 -0.004 -0.006 -0.003 0.003 -0.007 0.003 0.004 0.000 -0.008 -0.004 -0.001 0.010 END PLOT: Picture number 1 ================================================================================ ================================================================================ ================================================================================ ------ 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 rejected Outliers will be omitted from output file Reduced indices hkl will be output (ie reduced to asymmetric unit as in input file) Outliers with two observations will be kept ===== Refinement of SD correction parameters Intensity bins: mid-bin intensity = 25517. number of bins 10 44 Run 1 has relatively few fulls, 517 >>> Pass 1 Initial residual: 2.05493 Option: UNIFORM SD parameters for fulls and partials are the same Best residual 0.01617 after 102 cycles >>> Pass 2 Initial residual: 0.03577 Option: INDIVIDUAL SD parameters are different for fulls and partials Final optimisation of parameters for fulls only Best residual 0.00600 after 100 cycles ===== Updated SDcorrection parameters: Run Fulls Partials 1 1.7029 -2.2227 0.0298 1.7284 23.6650 0.0423 ================================================ Normal probability analysis of anomalous differences ====== Anomalous differences ====== Number Slope Intercept All data: 9186 0.837 0.073 Data within expected delta 0.90: 5804 0.671 0.046 ================================================================================ ================================================================================ ================================================================================ ------ Final Pass for statistics of merging ------ ================================================================================ ================================================================================ ================================================================================ Intensity bins, WILSON mode, mid-bin intensity = 25517. FORMATTED UNKNOWN file opened on unit 15 Logical name: ROGUES, Filename: /Users/pre/Projects/Gamma/Gamma_57_rogues.log FORMATTED UNKNOWN file opened on unit 9 Logical name: ANOMPLOT, Filename: /Users/pre/Projects/Gamma/Gamma_57_anomplot.xmgr FORMATTED UNKNOWN file opened on unit 8 Logical name: NORMPLOT, Filename: /Users/pre/Projects/Gamma/Gamma_57_normplot.xmgr FORMATTED UNKNOWN file opened on unit 12 Logical name: ROGUEPLOT, Filename: /Users/pre/Projects/Gamma/Gamma_57_rogueplot.xmgr ******************************************************************************** ******************************************************************************** Statistics for all datasets FORMATTED UNKNOWN file opened on unit 10 Logical name: /Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr, Filename: /Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr WRITTEN OUTPUT MTZ FILE Logical Name: /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp Filename: /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp * Title: Scale Xe1 * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Gamma Gamma xe1a 34.1623 54.8181 68.0522 90.0000 90.0000 90.0000 1.54179 * Number of Columns = 9 * Number of Reflections = 12273 * 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) 34.1623 54.8181 68.0522 90.0000 90.0000 90.0000 * Resolution Range : 0.00398 0.31244 ( 15.859 - 1.789 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P212121' (number 19) Number of observations read : 106750 Number of unique reflections read : 12362 Number of observations output : 12273 Number of outliers rejected : 16 Number of observations rejected on Emax limit : 0 Number of observations outside resolution limits : 0 Number of outliers rejected between I+ & I- : 6 (observations outside resolution limits are omitted from the output file) Statistics below are accumulated from:- 11466 unique reflections, 44467 observations (of which 511 are fully recorded, 43956 are summed partials, 0 are scaled partials) this excludes 506 good observations measured once only Maximum number of parts in a partially recorded reflection: 5 17 partial sets with too many parts 44 partial sets with gaps 2442 partial sets with total fraction too small 151 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 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 dmax 5.65 1.07 1.07 1.09 1.09 1.11 1.13 1.17 1.17 1.19 1.18 1.21 1.21 1.21 1.26 1.26 1.27 1.27 1.28 4.00 1.09 1.10 1.10 1.14 1.13 1.16 1.17 1.18 1.21 1.23 1.23 1.23 1.27 1.30 1.31 1.26 1.35 1.36 3.26 1.11 1.12 1.12 1.14 1.16 1.16 1.20 1.21 1.23 1.24 1.24 1.28 1.26 1.31 1.32 1.32 1.32 1.41 2.83 1.13 1.14 1.16 1.14 1.19 1.17 1.21 1.21 1.24 1.27 1.25 1.29 1.27 1.32 1.31 1.36 1.37 1.34 2.53 1.17 1.15 1.16 1.17 1.20 1.21 1.22 1.23 1.25 1.26 1.29 1.26 1.32 1.32 1.34 1.31 1.34 1.40 2.31 1.21 1.17 1.18 1.21 1.20 1.22 1.25 1.24 1.27 1.27 1.31 1.31 1.29 1.35 1.34 1.37 1.37 1.37 2.14 1.20 1.17 1.21 1.21 1.25 1.23 1.27 1.29 1.30 1.29 1.30 1.32 1.34 1.34 1.35 1.35 1.37 1.37 2.00 1.22 1.22 1.23 1.24 1.23 1.25 1.26 1.30 1.31 1.36 1.34 1.35 1.35 1.37 1.36 1.39 1.41 1.40 1.88 1.27 1.21 1.23 1.25 1.28 1.27 1.29 1.31 1.29 1.32 1.37 1.35 1.38 1.42 1.39 1.41 1.42 1.45 1.79 1.25 1.24 1.26 1.26 1.27 1.27 1.29 1.31 1.31 1.32 1.33 1.36 1.35 1.40 1.42 1.43 1.45 1.46 Overall 1.19 1.17 1.19 1.20 1.22 1.22 1.25 1.26 1.27 1.29 1.30 1.31 1.32 1.35 1.35 1.36 1.38 1.39 Rotation 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 dmax 5.65 1.35 1.33 1.35 1.34 1.41 1.42 1.43 1.48 1.49 1.53 1.50 1.57 1.55 1.63 1.63 1.64 1.61 1.70 4.00 1.34 1.33 1.42 1.39 1.40 1.45 1.47 1.49 1.49 1.52 1.54 1.60 1.56 1.61 1.62 1.64 1.62 1.66 3.26 1.31 1.38 1.41 1.43 1.41 1.43 1.48 1.47 1.49 1.54 1.54 1.52 1.61 1.57 1.63 1.61 1.62 1.62 2.83 1.40 1.38 1.38 1.45 1.41 1.44 1.49 1.46 1.47 1.51 1.52 1.55 1.54 1.61 1.59 1.57 1.64 1.63 2.53 1.36 1.39 1.41 1.40 1.44 1.43 1.47 1.44 1.49 1.50 1.52 1.51 1.55 1.59 1.58 1.58 1.64 1.62 2.31 1.40 1.45 1.40 1.43 1.44 1.44 1.45 1.48 1.48 1.49 1.50 1.55 1.54 1.57 1.58 1.62 1.63 1.64 2.14 1.40 1.41 1.41 1.43 1.45 1.43 1.48 1.44 1.50 1.49 1.52 1.53 1.54 1.55 1.63 1.58 1.66 1.65 2.00 1.41 1.44 1.43 1.44 1.45 1.46 1.48 1.47 1.49 1.48 1.53 1.54 1.55 1.60 1.58 1.64 1.65 1.69 1.88 1.45 1.47 1.45 1.45 1.48 1.48 1.49 1.48 1.51 1.51 1.55 1.55 1.58 1.60 1.63 1.64 1.67 1.71 1.79 1.47 1.48 1.46 1.49 1.51 1.49 1.50 1.51 1.51 1.53 1.55 1.58 1.59 1.61 1.67 1.67 1.75 1.74 Overall 1.40 1.42 1.42 1.43 1.44 1.45 1.48 1.47 1.49 1.51 1.53 1.55 1.56 1.59 1.61 1.62 1.66 1.67 Rotation 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 dmax 5.65 1.62 1.68 1.62 1.69 1.64 1.63 1.64 1.61 1.62 1.58 1.57 1.56 1.54 1.53 1.51 1.51 1.50 1.50 4.00 1.64 1.68 1.66 1.66 1.63 1.65 1.63 1.60 1.60 1.56 1.56 1.55 1.53 1.51 1.52 1.51 1.47 1.48 3.26 1.65 1.64 1.67 1.64 1.64 1.62 1.62 1.61 1.58 1.56 1.56 1.54 1.52 1.49 1.49 1.49 1.45 1.46 2.83 1.61 1.66 1.66 1.65 1.65 1.62 1.61 1.59 1.58 1.57 1.55 1.52 1.50 1.49 1.48 1.47 1.45 1.44 2.53 1.66 1.67 1.65 1.66 1.66 1.64 1.63 1.61 1.60 1.56 1.54 1.52 1.50 1.50 1.47 1.45 1.45 1.43 2.31 1.68 1.67 1.71 1.68 1.68 1.66 1.66 1.62 1.61 1.58 1.57 1.52 1.51 1.50 1.47 1.46 1.45 1.42 2.14 1.69 1.70 1.71 1.71 1.71 1.69 1.68 1.66 1.63 1.61 1.59 1.54 1.53 1.51 1.48 1.46 1.45 1.42 2.00 1.70 1.73 1.76 1.73 1.74 1.74 1.70 1.69 1.65 1.63 1.61 1.57 1.54 1.51 1.49 1.48 1.44 1.43 1.88 1.75 1.79 1.79 1.80 1.78 1.78 1.75 1.73 1.69 1.68 1.62 1.60 1.56 1.54 1.51 1.48 1.46 1.43 1.79 1.79 1.82 1.84 1.83 1.83 1.81 1.80 1.76 1.74 1.69 1.66 1.63 1.57 1.55 1.53 1.50 1.46 1.43 Overall 1.69 1.71 1.72 1.72 1.71 1.70 1.68 1.66 1.64 1.61 1.59 1.56 1.53 1.51 1.49 1.48 1.45 1.44 Rotation 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 dmax 5.65 1.47 1.46 1.46 1.45 1.44 1.41 1.44 1.40 1.42 1.38 1.40 1.37 1.39 1.36 1.35 1.36 1.35 1.33 4.00 1.48 1.48 1.43 1.43 1.42 1.43 1.42 1.41 1.41 1.40 1.40 1.39 1.39 1.39 1.37 1.37 1.37 1.36 3.26 1.45 1.43 1.42 1.43 1.41 1.39 1.40 1.41 1.39 1.39 1.37 1.40 1.39 1.38 1.40 1.37 1.39 1.35 2.83 1.43 1.42 1.40 1.39 1.39 1.37 1.39 1.38 1.40 1.37 1.39 1.38 1.38 1.39 1.37 1.38 1.38 1.39 2.53 1.41 1.41 1.38 1.38 1.39 1.35 1.37 1.35 1.35 1.37 1.36 1.37 1.38 1.38 1.37 1.38 1.37 1.35 2.31 1.41 1.40 1.37 1.36 1.36 1.34 1.35 1.35 1.33 1.35 1.35 1.38 1.35 1.35 1.38 1.36 1.35 1.36 2.14 1.39 1.39 1.37 1.35 1.35 1.33 1.33 1.33 1.33 1.31 1.35 1.33 1.35 1.35 1.35 1.38 1.35 1.34 2.00 1.39 1.39 1.36 1.33 1.34 1.32 1.32 1.31 1.32 1.31 1.32 1.34 1.34 1.34 1.36 1.32 1.36 1.34 1.88 1.40 1.37 1.36 1.32 1.34 1.30 1.31 1.31 1.30 1.30 1.31 1.32 1.34 1.33 1.35 1.33 1.34 1.34 1.79 1.41 1.37 1.35 1.33 1.31 1.30 1.29 1.29 1.29 1.29 1.31 1.31 1.32 1.33 1.34 1.34 1.33 1.33 Overall 1.42 1.40 1.38 1.36 1.36 1.34 1.35 1.34 1.34 1.34 1.35 1.35 1.36 1.36 1.36 1.35 1.36 1.35 Rotation 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 dmax 5.65 1.33 1.32 1.32 1.31 1.30 1.31 1.30 1.30 1.30 1.30 1.29 1.29 1.28 1.28 1.28 1.28 1.27 1.27 4.00 1.36 1.36 1.35 1.33 1.33 1.33 1.32 1.29 1.31 1.30 1.30 1.29 1.28 1.27 1.27 1.27 1.26 1.25 3.26 1.38 1.36 1.35 1.33 1.33 1.32 1.33 1.31 1.31 1.29 1.28 1.28 1.26 1.25 1.26 1.23 1.23 1.23 2.83 1.37 1.34 1.34 1.36 1.34 1.31 1.32 1.29 1.30 1.29 1.27 1.28 1.26 1.23 1.23 1.22 1.21 1.19 2.53 1.37 1.35 1.36 1.33 1.32 1.31 1.31 1.31 1.29 1.27 1.27 1.27 1.25 1.23 1.22 1.21 1.18 1.18 2.31 1.35 1.34 1.34 1.36 1.31 1.31 1.29 1.29 1.29 1.28 1.25 1.24 1.21 1.23 1.21 1.20 1.17 1.17 2.14 1.36 1.33 1.33 1.32 1.32 1.30 1.30 1.27 1.28 1.27 1.25 1.25 1.22 1.21 1.20 1.18 1.20 1.16 2.00 1.35 1.34 1.32 1.31 1.31 1.31 1.28 1.28 1.26 1.27 1.25 1.21 1.23 1.21 1.18 1.19 1.17 1.16 1.88 1.33 1.32 1.33 1.30 1.29 1.31 1.28 1.27 1.27 1.25 1.23 1.24 1.21 1.20 1.20 1.17 1.17 1.17 1.79 1.34 1.32 1.31 1.31 1.30 1.29 1.27 1.26 1.27 1.25 1.25 1.23 1.21 1.21 1.18 1.18 1.18 1.16 Overall 1.35 1.34 1.33 1.33 1.31 1.31 1.30 1.28 1.28 1.27 1.26 1.25 1.23 1.22 1.21 1.20 1.19 1.18 Rotation 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 dmax 5.65 1.27 1.26 1.27 1.25 1.26 1.25 1.25 1.24 1.24 1.25 4.00 1.25 1.24 1.23 1.22 1.22 1.21 1.21 1.20 1.19 1.20 3.26 1.21 1.21 1.20 1.19 1.18 1.18 1.17 1.16 1.16 1.18 2.83 1.20 1.18 1.16 1.16 1.16 1.15 1.14 1.13 1.12 1.15 2.53 1.17 1.16 1.17 1.16 1.13 1.13 1.12 1.13 1.11 1.17 2.31 1.18 1.16 1.16 1.13 1.14 1.12 1.13 1.12 1.10 1.14 2.14 1.16 1.17 1.13 1.15 1.12 1.13 1.13 1.11 1.12 1.13 2.00 1.16 1.15 1.15 1.14 1.14 1.12 1.11 1.12 1.12 1.13 1.88 1.16 1.13 1.15 1.14 1.13 1.15 1.12 1.11 1.14 1.13 1.79 1.15 1.17 1.14 1.14 1.13 1.14 1.15 1.14 1.13 1.16 Overall 1.18 1.17 1.16 1.15 1.15 1.15 1.14 1.13 1.13 1.15 Analysis of TAILS correction (mean and range) by run and resolution N dmax Run1 AllRun 1 5.65 1.028 1.028 2 4.00 1.029 1.029 3 3.26 1.021 1.021 4 2.83 1.013 1.013 5 2.53 1.008 1.008 6 2.31 1.005 1.005 7 2.14 1.003 1.003 8 2.00 1.002 1.002 9 1.88 1.002 1.002 10 1.79 1.001 1.001 Overall 1.008 1.008 Minimum 1.000 1.000 Maximum 1.094 1.094 Spherical harmonic absorption correction(SECONDARY or ABSORPTION) for run 1 Minimum and maximum values: 0.834 1.126 Average values by polar coordinates Phi & Theta Theta 0.00 18.00 36.00 54.00 72.00 90.00 108.00 126.00 144.00 162.00 180.00 Phi 0.0 1.037 1.060 1.061 1.065 1.091 1.072 1.037 20.0 1.073 1.084 1.082 1.083 1.060 40.0 1.083 1.067 1.052 200.0 1.110 1.117 1.081 1.068 1.075 220.0 1.061 1.091 1.061 1.001 1.028 1.072 1.053 240.0 1.063 1.063 0.981 0.898 0.961 1.046 1.042 260.0 0.997 1.011 0.954 0.904 0.951 1.003 1.005 280.0 0.953 0.925 0.898 0.882 0.900 0.926 0.943 300.0 0.914 0.893 0.871 0.850 0.844 0.869 0.907 320.0 0.958 0.960 0.958 0.932 0.912 0.920 0.943 340.0 1.018 1.037 1.037 1.027 1.033 1.027 1.012

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 -0.765 1.3814 1.2089 45274 16 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 25726.2 2001.4 504 40297 2678.7 9.60 0.053 44467 16 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: 0.037 0.039 0.037 0.043 9773 26401 2001 13.2 1850 17.0 40801 10396 1431 0.016 10678 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 0.037 0.039 0.043 9773 26401. 2001.4 13.2 1849.5 40801 10396 1431 0.016 10678 382.8 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 45274 12273 1777 97.5 97.5 3.7 91.3 92.7 2.1 0.049 0.062 0.037 0.032 0.031 0.052 0.069 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 (excluding extremes) 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. In the table, Cmin, Cmax & Cmean are respectively the minimum, maximum and mean of the applied SD correction, ie SDcorrected/SDoriginal Current values of SD corrections are:-SdFac * Sqrt[sd(I)**2 + SdB LP I + (SdAdd I)**2] Fulls Partials Run SdFac SdB SdAdd SdFac SdB SdAdd 1 1.70293 -2.22273 0.02981 1.72838 23.66496 0.04228 For inline graphs use a Java browser TOTALS: 0 -1305 1137117 88229 504 -0.24 1.01 1.67 6.38 2.26 60930 40297 0.00 1.05 1.51 12.51 3.30 Range Imin Imax Irms N Mean Sigma Cmin Cmax Cmean Irms N Mean Sigma Cmin Cmax Cmean 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 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 Ydet 100 0 0 0 0 0 0 9 8 9 9 9 9 13 0 0 0 0 0 0 0 200 0 0 0 0 6 9 9 9 7 9 8 10 9 8 16 0 0 0 0 0 300 0 0 0 7 9 8 7 10 8 8 9 9 10 10 11 11 0 0 0 0 400 0 0 12 13 10 8 6 7 7 7 8 7 8 9 9 10 10 0 0 0 500 0 30 14 16 9 5 6 5 6 5 5 5 6 8 10 11 15 8 0 0 600 0 29 26 20 8 5 6 5 4 4 4 5 7 6 6 13 18 18 0 0 700 13 27 38 50 21 7 5 6 5 6 11 9 11 5 9 17 27 17 11 0 800 7 27 24 44 66 18 10 18 8 4 3 6 9 6 15 27 32 17 48 0 900 0 29 46 91 86 41 14 14 13 33 10 9 16 10 28 33 26 51 0 0 1000 0 0 0 0 0 53 45 76 99 88 68 18 12 57 0 0 0 0 0 0 1100 0 0 48 51 93 36 15 25 15 34 5 5 9 29 47 105 174 5 0 0 1200 9 34 32 45 19 11 17 9 6 4 6 14 9 15 19 66 50 29 82 0 1300 23 30 5 11 17 17 26 12 15 6 4 5 5 6 11 16 35 23 21 0 1400 0 11 10 17 24 10 18 6 5 4 4 4 5 6 6 17 32 46 0 0 1500 0 11 10 14 16 46 14 6 3 5 5 6 7 6 10 14 18 16 0 0 1600 0 0 4 10 11 31 11 9 7 7 5 7 6 7 7 11 9 0 0 0 1700 0 0 0 10 11 22 11 12 9 10 7 7 7 8 8 10 0 0 0 0 1800 0 0 0 0 27 21 13 13 9 11 7 8 9 7 16 0 0 0 0 0 1900 0 0 0 0 0 0 13 11 11 10 7 9 8 0 0 0 0 0 0 0 2000 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 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 Ydet 100 0 0 0 0 0 0 5 0 0 0 0 -1 4 0 0 0 0 0 0 0 200 0 0 0 0 1 2 2 0 0 -2 0 1 2 0 -1 0 0 0 0 0 300 0 0 0 2 1 2 2 2 1 0 -1 1 3 2 1 1 0 0 0 0 400 0 0 1 -2 1 0 1 0 0 -1 -1 -1 2 1 0 0 0 0 0 0 500 0 -2 0 -1 0 1 2 0 1 -1 -1 -1 2 3 0 0 1 3 0 0 600 0 -1 -2 -1 1 1 1 0 1 -1 -1 -1 3 1 0 1 2 2 0 0 700 -6 -3 0 0 1 0 0 -1 1 1 4 1 3 0 -1 1 5 2 2 0 800 -3 -3 -7 -6 -6 -6 -5 -10 -6 -1 0 1 4 -1 -3 -1 1 -2 3 0 900 0 -16 -5 -21 -13 -10 -8 -10 -8 -3 3 6 8 3 2 -3 0 -11 0 0 1000 0 0 0 0 0 -21 -16 -16 -4 -2 -7 -5 -5 -15 0 0 0 0 0 0 1100 0 0 5 10 -1 -10 6 7 6 6 2 0 -1 -9 -9 -17 -27 7 0 0 1200 4 8 5 -2 -8 -1 4 2 4 2 -2 -8 -4 -5 -5 -14 -9 -5 -17 0 1300 12 5 1 -3 6 6 9 6 7 2 1 -1 1 0 -1 -4 -7 2 -1 0 1400 0 0 0 0 2 2 7 2 1 -1 2 0 2 1 -1 -5 -6 -6 0 0 1500 0 2 -2 -1 -2 9 5 -1 -1 -1 2 2 2 1 -3 -4 0 -7 0 0 1600 0 0 -3 -3 -5 4 1 -3 -2 -2 0 0 1 -3 -2 -4 0 0 0 0 1700 0 0 0 -4 1 5 1 0 0 -1 1 1 2 1 0 0 0 0 0 0 1800 0 0 0 0 1 2 -1 -1 0 -3 -1 1 1 1 4 0 0 0 0 0 1900 0 0 0 0 0 0 -2 -4 -2 -3 -1 -1 1 0 0 0 0 0 0 0 2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of outlier rejections in each area Xdet 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 Ydet 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 800 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1400 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1600 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1800 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2000 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 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900 Ydet 100 0 0 0 0 0 0 37 92 143 332 141 101 36 0 0 0 0 0 0 0 200 0 0 0 0 26 127 184 209 210 432 212 198 186 125 27 0 0 0 0 0 300 0 0 0 50 163 170 209 222 238 499 243 228 213 180 139 48 0 0 0 0 400 0 0 45 143 165 199 221 246 271 544 269 243 218 188 137 125 50 0 0 0 500 0 17 103 134 166 202 240 256 285 588 279 257 224 175 149 132 113 18 0 0 600 0 55 92 130 164 194 231 265 285 597 289 262 214 158 146 125 111 63 0 0 700 9 57 74 98 139 181 207 256 264 573 267 242 176 143 141 114 87 70 12 0 800 17 39 48 68 95 138 174 205 216 465 227 158 128 125 114 89 66 49 15 0 900 0 2 10 24 47 71 106 124 159 305 133 94 93 84 56 33 11 6 0 0 1000 0 0 0 0 0 2 18 33 63 56 76 44 28 7 0 0 0 0 0 0 1100 0 0 3 7 17 25 44 75 136 298 140 117 90 66 50 27 11 3 0 0 1200 9 14 14 16 34 55 102 164 213 459 218 180 158 124 91 69 48 30 10 0 1300 4 15 19 33 48 93 139 236 280 560 258 229 199 161 123 81 60 42 8 0 1400 0 20 26 46 65 109 193 256 281 601 271 250 217 185 143 102 60 36 0 0 1500 0 6 35 54 79 140 229 250 277 572 274 236 222 173 133 96 74 10 0 0 1600 0 0 15 58 87 148 198 233 265 536 258 230 189 168 119 93 22 0 0 0 1700 0 0 0 21 94 144 171 205 222 459 205 195 158 139 101 40 0 0 0 0 1800 0 0 0 0 16 94 139 169 170 357 165 153 140 96 21 0 0 0 0 0 1900 0 0 0 0 0 0 21 73 112 245 111 61 25 0 0 0 0 0 0 0 2000 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: 9773 1.684 0.106 Data within expected delta 0.90: 6175 1.337 0.079 ================================================ Normal probability analysis, by run & partiality ====== Run number: 1, fulls ====== Number Slope Intercept All data: 504 1.007 -0.242 Data within expected delta 0.90: 318 0.988 -0.185 ====== Run number: 1, summed partials ====== Number Slope Intercept All data: 40315 1.028 -0.001 Data within expected delta 0.90: 25475 0.865 0.000 ====== Run number: 1, fulls against fulls only ====== Number Slope Intercept All data: 20 1.197 -0.008 Data within expected delta 0.90: 12 1.847 -0.019 ========================================== Final assessment of SDcorrection multipliers Run Fulls Partials SdFac_used _corrected _fullsonly SdFac_used _corrected 1 1.7029 1.6830 3.1454 1.7284 1.4955 ================================================================================ $TEXT:Result: $$ $$ Summary data for Project: Gamma Crystal: Gamma Dataset: xe1a Overall InnerShell OuterShell Low resolution limit 16.12 16.12 1.88 High resolution limit 1.79 5.65 1.79 Rmerge 0.037 0.027 0.241 Rmerge in top intensity bin 0.021 - - Rmeas (within I+/I-) 0.049 0.037 0.321 Rmeas (all I+ & I-) 0.062 0.059 0.322 Rpim (within I+/I-) 0.032 0.024 0.210 Rpim (all I+ & I-) 0.031 0.031 0.162 Fractional partial bias 0.016 -0.005 -0.018 Total number of observations 45274 1418 5671 Total number unique 12273 433 1633 Mean((I)/sd(I)) 17.0 41.6 4.5 Completeness 97.5 94.1 91.8 Multiplicity 3.7 3.3 3.5 Anomalous completeness 91.3 90.7 78.9 Anomalous multiplicity 2.1 2.1 2.0 DelAnom correlation between half-sets 0.456 0.690 -0.116 Mid-Slope of Anom Normal Probability 1.337 - - Average unit cell: 34.16 54.82 68.05 90.00 90.00 90.00 Space group: P212121 Average mosaicity: 0.90 Minimum and maximum SD correction factors: Fulls 1.67 6.38 Partials 1.51 12.51 Dataset: Gamma/Gamma/xe1a written as averaged data to output file /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp Maximum resolution: 1.79A $$ ================================================================================ Scala: ** Normal termination ** Times: User: 28.7s System: 1.1s Elapsed: 0:31

TRUNCATE


 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: TRUNCATE           version 6.0       : 14/06/06##
 ###############################################################
 User: pre  Run date: 29/11/2007 Run time: 21:03:59 


 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.


     TRUNCATE INTENSITIES TO AMPLITUDES
     ==================================




Contents


Command Input

TITLE    
TRUNCATE 
NRESIDUE 
LABOUT   
ANOMALOUS
CELL     
CONTENTS 
HEADER   
FALLOFF  
HISTORY  
LABIN    
PLOT     
RANGES   
RESOLUTION
RSCALE   
SCALE    
SYMMETRY 
VPAT     

 Data line--- title Scale Xe1
 Data line--- truncate     YES
 Data line--- anomalous     YES
 Data line--- nresidue 119
 Data line--- plot     OFF
 Data line--- labout  IMEAN=IMEAN_xe1s SIGIMEAN=SIGIMEAN_xe1s I(+)=I_xe1s(+) SIGI(+)=SIGI_xe1s(+) I(-)=I_xe1s(-) SIGI(-)=SIGI_xe1s(-) F=F_xe1s SIGF=SIGF_xe1s DANO=DANO_xe1s SIGDANO=SIGDANO_xe1s F(+)=F_xe1s(+) SIGF(+)=SIGF_xe1s(+) F(-)=F_xe1s(-) SIGF(-)=SIGF_xe1s(-) ISYM=ISYM_xe1s
 Data line--- falloff     yes
 Data line--- RSIZE 80
 Data line--- end


Input MTZ File



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp 

 * Title:

 Scale Xe1

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

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

        1 Gamma
          Gamma
          xe1a
             34.1623   54.8181   68.0522   90.0000   90.0000   90.0000
             1.54179

 * Number of Columns = 9

 * Number of Reflections = 12273

 * 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)

   34.1623   54.8181   68.0522   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00398    0.31244     (     15.859 -      1.789 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'P212121' (number     19)



 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /usr/local/CCP4versions/ccp4-6.0.2/lib/data/syminfo.lib

Reciprocal space symmetry: 
Space group: "P 21 21 21" Point group: "PG222" Laue group: "mmm" 
Reference asymmetric unit: "h>=0 and k>=0 and l>=0" 
  (change of basis may be applied) 

 Spacegroup 19 "P 21 21 21" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,-k,+l       5  -h,+k,-l       7  +h,-k,-l    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,+k,-l       6  +h,-k,+l       8  -h,+k,+l    

      Cell Dimensions:          34.16       54.82       68.05       90.00       90.00       90.00


Output MTZ File



 --- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/usr/local/CCP4versions/ccp4-6.0.2/lib/cif_mmdic.lib"
Information from DICTIONARY category:
Title: mmcif_std.dic                    Version: 2.0.09       Datablock id: mmcif_std.dic  




 --- Opening CIF ---
Logical name: "DEPOSITFILE", full name "/Users/pre/Projects/Gamma/DepositFiles/Gamma/xe1a.truncate"

 --- CIF opened for output ---
The file has been initialised with no data blocks.



New data block "data_Gamma[xe1a]" created for logical unit "DEPOSITFILE"


 Width of bin :  0.0051
 Number of bins :   60

 Limits on H,K,L..   0 to  19      0 to  30      0 to  38


   Resolution limits in As =      15.86      1.79
            as  4sinsq/lsq =    0.00398   0.31244


   Resolution limits used for scaling in As =       4.00      1.79
                             as  4sinsq/lsq =    0.06250   0.31244

FORMATTED OLD file opened on unit 45 Logical name: ATOMSF, Filename: /usr/local/CCP4versions/ccp4-6.0.2/lib/data/atomsf.lib

Volume, Solvent Content etc




    ****   Volume solvent content etc ***

   Asymmetric Unit Contents                         Scattering Factor Constants
   Atom  number in  A.U.  Atomic number     (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
    C             595            6              2.310   20.844    1.020   10.208    1.589    0.569    0.865   51.651    0.216
    N             161            7             12.213    0.006    3.132    9.893    2.013   28.997    1.166    0.583  -11.529
    O             179            8              3.049   13.277    2.287    5.701    1.546    0.324    0.867   32.909    0.251
    H             952            1              0.493   10.511    0.323   26.126    0.140    3.142    0.041   57.800    0.003

 Volume per atom                         =          10.0 A**3
 total number of atoms in unit cell      =          7548
 unit cell volume                        =      127442.2
 F000                                    =       28324.0
 fraction of unit cell occupied by atoms =         0.592  =====
 starting resolution                     =         15.86
 finishing resolution                    =          1.79
 resolution increment for plotting       =          0.01



Scale from Wilson Plot






   *******  Wilson Plots *******

  Nref is the number of observed reflections in a
       hemisphere of reciprocal space.
  N_unq is an estimate of the number of possible reflections
        in an asymmetric unit of reciprocal space 
        ( Nref should be approximately equal to Nsymp*N_unq)
  Mn(ff)       is the expected value of f**2
  Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and 
               the corresponding resolution limit.
  Mn(fobssq)   is the average value of Fobs**2


  If the reflections which were not measured were all weak, then Mn(Fobs**2)
   is better estimated using all possible  reflections N_unq
   (Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
  ln(Mn((Fo**2)1))/Mn(ff)  uses the average derived from Nref,
  ln(Mn((Fo**2)2))/Mn(ff)  uses the average derived from N_unq.


 A total of     12273 reflections were included in the Wilson plot

1
1       |                                                                                                                        
        |                    *                                                                                                   
        |                                                                                                                        
        |                   *                                                                                                    
        |                 *                                                                                                      
       0+                      *                                                                                                 
        |                        *   *                                                                                           
        |                          *   *                                                                                         
        |                                **                                                                                      
        |                                                                                                                        
        |                                                                                                                        
        |                                                                                                                        
      -5+      *        *                                                                                                        
        |                                   * *                                                                                  
        |                                                                                                                        
        |             *                                                                                                          
        |                                                                                                                        
        |                                         *                                                                              
        |    *                                  *                                                                                
     -10+                                           *                                                                            
        |        *                                       *                                                                       
        |           *                                   *                                                                        
 l      |                                             *                                                                          
 o      |         *                                                                                                              
 g      |                                                  *                                                                     
 (      |                                                      * *                                                               
 F      |                                                    *                                                                   
 P   -15+                                                          ** *   *                                                      
 s      |                                                                                                                        
 q      |                                                               *   *                                                    
 /      |                                                                     * **                                               
 M      |                                                                          * *   *                                       
 n      |                                                                              *   *                                     
 (      |                                                                                                                        
 f   -20+                                                                                    **                                  
 f      |                                                                                       *                                
 )      |                                                                                         *                              
 )      |                                                                                             *                          
        |                                                                                           *   *                        
        |                                                                                                                        
        |                                                                                                 *                      
 *      |                                                                                                                        
 1   -25+                                                                                                  *                     
 0      |                                                                                                    * *                 
 *      |                                                                                                                        
 *      |                                                                                                                        
 1      |                                                                                                        *               
        |                                                                                                          *             
        |                                                                                                            *           
     -30+                                                                                                                        
        |                                                                                                             *          
        |                                                                                                               * *      
        |                                                                                                                        
        |                                                                                                                        
        +--+-----------------+-----------------+-----------------+-----------------+-----------------+-----------------+---------
           0                 5                 10                15                20                25                30        
                                                                                                                                 
                                           4*sinsq/lambdasq  *10**2                                                              
                                                                                                                                 
                                           WILSON PLOT (observed reflections only)                                               




    WILSON PLOT for Ranges   12 -  60
    Resolution range:  3.9790  1.7975
  LSQ Line Gradient =         -22.524250
 Uncertainty in Gradient  =      0.6547E+00
  X Intercept          =      0.4714E+00
 Uncertainty in Intercept =      0.6552E-01



 For a wilson plot          B          =  -  gradient
                          SCALE        = exp( - intercept).


 Least squares straight line gives:   B  = 22.524        SCALE  =   0.62413
    where  F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) 




For inline graphs use a Java browser

Analysis of Mean Intensity


 Range    Min. S    Max. S   Dmax(A)  Mn(I)/w Mn(SD)      Nref  Nposs

     1   0.00398   0.00912     10.47   61034.3 1224.4       51       57
     2   0.00912   0.01426      8.37   91110.9 1760.6       71       71
     3   0.01426   0.01940      7.18   50646.9 1052.4       80       79
     4   0.01940   0.02454      6.38   40887.2  877.4       94       93
     5   0.02454   0.02968      5.80   46648.6 1044.6       96       94
     6   0.02968   0.03482      5.36   67674.7 1595.6      116      116
     7   0.03482   0.03996      5.00   81109.3 1748.8      112      111
     8   0.03996   0.04510      4.71  133649.0 3124.5      123      125
     9   0.04510   0.05025      4.46  132232.5 3197.6      124      125
    10   0.05025   0.05539      4.25  150098.4 3603.3      127      128
    11   0.05539   0.06053      4.06  113686.1 2814.0      147      147
    12   0.06053   0.06567      3.90  102216.3 2564.5      150      149
    13   0.06567   0.07081      3.76   88999.1 2390.3      143      144
    14   0.07081   0.07595      3.63   93283.0 2512.3      156      156
    15   0.07595   0.08109      3.51   86876.1 2362.3      160      159
    16   0.08109   0.08623      3.41   79933.8 2186.5      157      159
    17   0.08623   0.09137      3.31   74735.5 2130.3      182      182
    18   0.09137   0.09651      3.22   51863.8 1616.1      174      172
    19   0.09651   0.10165      3.14   50532.7 1544.3      168      168
    20   0.10166   0.10680      3.06   35689.7 1185.7      180      183
    21   0.10680   0.11194      2.99   37315.4 1259.3      194      194
    22   0.11194   0.11708      2.92   30852.8 1116.7      174      173
    23   0.11708   0.12222      2.86   25793.1 1006.2      207      206
    24   0.12222   0.12736      2.80   25427.2  972.0      191      199
    25   0.12736   0.13250      2.75   28134.6 1086.3      192      193
    26   0.13250   0.13764      2.70   21074.9  901.5      215      216
    27   0.13764   0.14278      2.65   17685.9  792.0      203      203
    28   0.14278   0.14792      2.60   17747.1  829.5      206      212
    29   0.14792   0.15307      2.56   17346.9  788.5      224      226
    30   0.15307   0.15821      2.51   15403.1  755.1      211      210
    31   0.15821   0.16335      2.47   14675.7  747.2      214      215
    32   0.16335   0.16849      2.44   14412.3  737.3      230      233
    33   0.16849   0.17363      2.40   12014.0  695.0      218      228
    34   0.17363   0.17877      2.37   13521.3  737.2      237      238
    35   0.17877   0.18391      2.33   12212.7  706.1      242      241
    36   0.18391   0.18905      2.30   11170.0  662.2      212      212
    37   0.18905   0.19419      2.27   10903.7  669.1      253      259
    38   0.19419   0.19933      2.24   10355.6  670.2      224      236
    39   0.19933   0.20448      2.21    9451.5  619.5      258      261
    40   0.20448   0.20962      2.18    9626.9  634.0      227      226
    41   0.20962   0.21476      2.16    8445.3  595.7      260      260
    42   0.21476   0.21990      2.13    8879.3  632.8      245      248
    43   0.21990   0.22504      2.11    8025.9  624.1      266      283
    44   0.22504   0.23018      2.08    7251.5  601.6      238      245
    45   0.23018   0.23532      2.06    7038.9  586.9      272      276
    46   0.23532   0.24046      2.04    6504.8  566.9      256      257
    47   0.24046   0.24560      2.02    5852.2  558.3      261      263
    48   0.24560   0.25074      2.00    5002.7  537.7      265      277
    49   0.25074   0.25589      1.98    5423.2  544.1      265      282
    50   0.25589   0.26103      1.96    4923.5  530.6      252      264
    51   0.26103   0.26617      1.94    4291.6  522.3      295      299
    52   0.26617   0.27131      1.92    3550.5  490.0      278      281
    53   0.27131   0.27645      1.90    3238.7  457.1      259      262
    54   0.27645   0.28159      1.88    3312.3  489.5      291      309
    55   0.28159   0.28673      1.87    2650.9  442.7      279      300
    56   0.28673   0.29187      1.85    2317.0  441.4      263      280
    57   0.29187   0.29701      1.83    2152.9  417.4      287      297
    58   0.29701   0.30215      1.82    1845.8  413.1      286      294
    59   0.30215   0.30729      1.80    1760.6  412.2      295      303
    60   0.30730   0.31244      1.79    1707.9  469.6      217      288



 Analysis of mean intensity by parity for reflection classes

  For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not

 Range    Min_S    Dmax    Nref     1           2           3           4           5           6           7           8
                                    h           k           l          h+k         h+l         k+l        h+k+l    h+k,h+l,k+l
     1   0.00398  10.47      51 35.7 48.3   37.1 46.4   44.1 37.3   42.5 39.4   43.0 39.0   36.2 45.8   46.6 34.6   39.6 41.3
     2   0.00912   8.37      71 42.9 56.6   45.9 53.7   48.6 50.7   50.8 48.5   49.5 49.7   51.9 47.4   45.8 53.1   53.1 48.5
     3   0.01426   7.18      80 40.9 47.9   42.1 45.3   43.8 43.5   42.7 45.0   41.3 46.2   45.2 42.1   44.9 42.4   41.9 44.4
     4   0.01940   6.38      94 39.8 38.5   35.9 42.8   38.3 40.2   38.0 40.1   41.8 36.7   39.4 38.9   42.2 36.4   41.3 38.6
     5   0.02454   5.80      96 33.3 43.0   36.8 39.5   38.3 37.7   40.7 34.8   41.8 34.1   37.3 38.8   39.6 36.3   43.1 35.9
     6   0.02968   5.36     116 35.7 44.5   40.1 39.1   38.2 41.2   41.1 38.4   38.1 41.1   41.6 37.7   38.0 41.0   41.5 39.0
     7   0.03482   5.00     112 37.7 44.1   37.7 44.0   41.5 39.3   40.0 40.9   41.1 39.7   40.0 40.7   40.7 40.1   40.3 40.4
     8   0.03996   4.71     123 40.2 40.1   41.0 39.4   39.2 41.3   42.4 38.4   39.7 40.6   39.3 41.1   41.3 39.2   40.9 40.0
     9   0.04510   4.46     124 40.4 42.2   39.5 43.2   42.4 40.2   41.6 40.9   41.0 41.6   42.1 40.5   42.3 40.3   42.1 41.0
    10   0.05025   4.25     127 39.3 43.3   41.2 41.3   39.9 42.7   40.4 42.2   40.5 42.0   40.0 42.4   41.5 41.0   38.5 42.2
    11   0.05539   4.06     147 36.6 42.3   39.5 39.0   37.4 41.0   40.4 38.1   38.6 39.9   39.1 39.3   39.7 38.6   39.6 39.1
    12   0.06053   3.90     150 34.6 37.7   35.3 36.5   36.2 35.5   35.8 35.9   37.1 34.7   34.7 37.1   37.0 35.0   35.8 35.9
    13   0.06567   3.76     143 34.8 34.9   34.5 35.3   34.9 34.8   35.1 34.5   36.4 33.3   36.5 32.9   34.0 35.9   38.0 33.5
    14   0.07081   3.63     156 32.4 33.7   33.1 33.0   33.1 33.1   32.2 33.9   33.0 33.2   31.3 34.7   33.3 32.9   30.3 34.0
    15   0.07595   3.51     160 33.1 34.7   31.9 36.0   34.3 33.5   34.6 33.2   34.3 33.6   33.7 34.1   34.6 33.1   34.8 33.6
    16   0.08109   3.41     157 31.3 33.9   29.9 35.2   32.4 32.8   31.2 34.0   33.5 31.7   33.4 31.9   32.8 32.4   32.8 32.5
    17   0.08623   3.31     182 31.1 32.5   31.4 32.1   30.2 33.4   31.4 32.1   33.0 30.3   31.2 32.4   32.1 31.4   32.1 31.6
    18   0.09137   3.22     174 27.1 30.4   27.4 29.6   29.0 28.0   28.2 28.8   28.1 28.9   28.9 28.1   27.5 29.5   28.2 28.6
    19   0.09651   3.14     168 25.7 29.0   27.8 26.7   26.8 27.7   28.1 26.3   26.4 28.1   26.6 27.9   27.5 26.9   26.6 27.4
    20   0.10166   3.06     180 24.9 27.7   26.0 26.4   26.3 26.1   26.5 25.9   25.6 26.8   27.1 25.3   25.1 27.3   26.8 26.0
    21   0.10680   2.99     194 23.5 26.6   23.2 27.1   23.9 26.3   23.7 26.2   25.0 25.1   24.4 25.7   25.3 24.7   23.1 25.7
    22   0.11194   2.92     174 23.9 25.2   24.6 24.4   24.3 24.7   25.0 24.0   24.0 25.0   24.4 24.7   25.4 23.8   24.4 24.6
    23   0.11708   2.86     207 20.9 23.2   21.8 22.3   23.2 20.9   22.5 21.6   21.3 22.9   22.7 21.4   21.5 22.8   22.3 21.9
    24   0.12222   2.80     191 20.8 23.0   21.9 21.9   20.8 22.9   22.9 21.0   22.6 21.1   21.6 22.1   21.9 21.9   23.3 21.4
    25   0.12736   2.75     192 22.5 22.0   22.0 22.5   21.5 23.1   21.9 22.7   22.4 22.1   22.0 22.5   22.5 22.0   21.7 22.4
    26   0.13250   2.70     215 19.1 20.3   18.6 20.9   19.9 19.4   19.4 19.9   20.1 19.1   19.6 19.7   19.4 19.9   19.8 19.6
    27   0.13764   2.65     203 18.8 18.5   19.1 18.1   17.7 19.8   19.1 18.1   17.9 19.4   18.9 18.5   18.2 19.2   18.6 18.7
    28   0.14278   2.60     206 17.0 19.1   17.1 19.0   18.1 18.0   17.5 18.7   19.2 16.8   18.7 17.3   17.8 18.2   19.2 17.6
    29   0.14792   2.56     224 17.9 19.2   17.7 19.2   17.8 19.2   18.1 18.9   17.6 19.3   17.9 19.1   18.4 18.7   16.4 19.1
    30   0.15307   2.51     211 17.1 17.1   17.4 16.8   17.8 16.3   16.3 17.8   17.2 16.9   16.0 18.2   17.6 16.6   15.4 17.7
    31   0.15821   2.47     214 16.1 17.7   17.3 16.6   16.3 17.5   16.4 17.5   16.6 17.2   17.8 16.0   17.4 16.5   16.9 16.9
    32   0.16335   2.44     230 16.1 17.6   16.4 17.2   16.3 17.3   16.0 17.5   16.2 17.5   17.1 16.5   16.7 16.9   15.6 17.2
    33   0.16849   2.40     218 13.6 14.8   14.5 13.8   12.8 15.6   13.9 14.5   14.3 14.1   13.9 14.5   14.6 13.8   13.8 14.4
    34   0.17363   2.37     237 15.1 16.2   14.6 16.6   15.8 15.3   15.6 15.6   15.7 15.5   15.4 15.8   16.1 15.1   15.5 15.6
    35   0.17877   2.33     242 14.3 14.2   13.3 15.2   14.4 14.2   14.0 14.5   14.5 14.1   15.2 13.6   14.8 13.8   15.1 14.1
    36   0.18391   2.30     212 14.4 14.2   14.0 14.6   13.9 14.6   13.7 14.8   14.3 14.3   14.3 14.2   15.7 12.6   13.7 14.5
    37   0.18905   2.27     253 12.7 15.0   13.9 13.6   13.1 14.5   13.6 14.0   14.0 13.5   13.9 13.6   13.7 13.8   13.9 13.7
    38   0.19419   2.24     224 12.9 13.5   13.6 12.9   12.5 14.0   13.6 12.9   13.0 13.4   13.4 13.1   13.9 12.6   13.5 13.1
    39   0.19933   2.21     258 12.1 13.3   13.1 12.4   12.8 12.7   13.1 12.4   11.7 13.8   13.8 11.8   12.8 12.7   13.0 12.6
    40   0.20448   2.18     227 11.6 14.7   13.2 12.9   13.0 13.0   12.8 13.2   12.6 13.5   12.9 13.2   13.9 12.2   12.3 13.3
    41   0.20962   2.16     260 12.2 12.3   13.1 11.4   13.0 11.7   12.4 12.2   12.9 11.7   12.2 12.4   13.0 11.6   13.0 12.1
    42   0.21476   2.13     245 12.3 11.6   12.1 11.8   11.0 13.0   11.9 12.0   12.0 11.9   11.9 12.0   11.7 12.2   11.9 12.0
    43   0.21990   2.11     266 10.3 11.9   10.8 11.4   10.6 11.6   11.1 11.1   11.6 10.6   11.4 10.8   11.2 11.0   11.8 10.8
    44   0.22504   2.08     238 10.2 10.6   10.1 10.7    9.7 11.0    9.9 10.8   10.4 10.4    9.6 11.2   10.3 10.5    9.2 10.8
    45   0.23018   2.06     272  9.8 10.6   10.2 10.1   10.1 10.3    9.5 11.0   10.4 10.0    9.6 10.8   10.0 10.4    9.2 10.6
    46   0.23532   2.04     256 10.0 10.1    9.9 10.2   10.3  9.9    9.5 10.5    9.8 10.3   10.6  9.5    9.8 10.3    9.9 10.1
    47   0.24046   2.02     261  8.3 10.3    8.9  9.6    9.3  9.2    9.4  9.1    9.5  9.0    9.1  9.4    9.0  9.5    9.5  9.2
    48   0.24560   2.00     265  8.1  8.2    8.1  8.1    7.7  8.5    8.1  8.1    8.2  8.0    7.4  8.8    8.2  8.0    7.5  8.3
    49   0.25074   1.98     265  8.9  9.0    8.4  9.5    9.2  8.6    8.7  9.2    9.0  8.9    9.6  8.3    8.4  9.5    9.4  8.8
    50   0.25589   1.96     252  7.9  8.4    7.9  8.3    8.2  8.0    8.2  8.0    8.7  7.5    8.1  8.0    8.1  8.1    8.7  7.8
    51   0.26103   1.94     295  7.2  7.1    6.9  7.4    7.4  6.9    7.7  6.7    6.9  7.5    7.7  6.7    7.3  7.1    8.0  6.9
    52   0.26617   1.92     278  5.9  7.1    6.2  6.8    6.3  6.7    6.6  6.5    6.3  6.7    6.2  6.9    6.5  6.5    5.9  6.7
    53   0.27131   1.90     259  6.5  6.4    6.5  6.4    6.4  6.4    6.6  6.2    6.1  6.7    6.4  6.4    6.3  6.6    6.3  6.5
    54   0.27645   1.88     291  5.8  6.6    6.1  6.2    5.8  6.6    6.6  5.8    6.9  5.4    6.3  6.1    6.3  6.1    7.3  5.8
    55   0.28159   1.87     279  5.5  5.6    5.1  6.0    5.1  5.9    5.5  5.6    5.3  5.8    5.1  6.0    5.5  5.6    4.8  5.8
    56   0.28673   1.85     263  4.6  5.1    4.8  4.9    5.0  4.7    4.8  4.9    4.7  5.0    5.1  4.6    5.2  4.4    5.0  4.8
    57   0.29187   1.83     287  4.7  4.5    4.6  4.6    4.5  4.7    4.7  4.5    4.4  4.8    5.1  4.2    4.8  4.4    5.0  4.5
    58   0.29701   1.82     286  4.2  4.2    4.3  4.1    4.0  4.4    4.3  4.1    4.0  4.4    4.0  4.4    3.9  4.5    3.9  4.3
    59   0.30215   1.80     295  3.8  4.1    3.8  4.1    4.0  3.9    4.0  3.9    3.7  4.3    3.8  4.1    4.0  4.0    3.6  4.1
    60   0.30730   1.79     217  3.9  3.4    4.0  3.3    3.4  3.9    3.4  4.0    3.5  3.9    3.6  3.8    3.8  3.6    3.0  3.9

         Totals:          12273 16.5 17.5   16.7 17.2   16.8 17.1   17.0 17.0   17.0 17.0   17.0 17.0   17.1 16.8   17.0 17.0

 Amplitudes will be scaled by     0.790 from sqrt(I)


Header Information to Output MTZ File


 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /Users/pre/Projects/Xtal/Temp/Gamma_57_3_mtz_xe1a.tmp 

 * Title:

 Scale Xe1

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

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

        1 Gamma
          Gamma
          xe1a
             34.1623   54.8181   68.0522   90.0000   90.0000   90.0000
             1.54179

 * Number of Columns = 18

 * Number of Reflections = 12242

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L F_xe1s SIGF_xe1s DANO_xe1s SIGDANO_xe1s F_xe1s(+) SIGF_xe1s(+) F_xe1s(-) SIGF_xe1s(-) IMEAN_xe1s SIGIMEAN_xe1s I_xe1s(+) SIGI_xe1s(+) I_xe1s(-) SIGI_xe1s(-) ISYM_xe1s

 * Column Types :

 H H H F Q D Q G L G L J Q K M K M Y

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

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

   34.1623   54.8181   68.0522   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00398    0.31244     (     15.859 -      1.789 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'P212121' (number     19)






 Number of reflections input =      12273
 Number of terms output      =      12242


Number of terms rejected =         0
  ( having EITHER  Iobs .LT. -3.7*SDobs  OR  Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )

Systematic absences =================== Systematic absences are OMITTED from output file h k l F sd 0 0 5 5.66 3.57 0 0 7 6.94 3.05 0 0 9 8.45 3.44 0 0 11 11.45 3.99 0 0 13 12.57 4.32 0 0 15 9.03 4.16 0 0 17 11.84 5.24 0 0 19 17.10 9.29 0 0 21 10.66 7.20 0 0 23 11.16 7.31 0 0 25 16.63 9.30 0 0 27 9.45 6.67 0 0 29 12.51 8.33 0 0 31 13.51 8.70 0 0 33 18.36 10.36 0 0 35 15.39 9.30 0 0 37 7.89 5.69 0 5 0 5.67 3.64 0 7 0 4.31 3.11 0 9 0 9.49 5.47 0 11 0 10.64 6.09 0 13 0 11.49 6.71 0 15 0 13.57 8.22 0 17 0 13.98 8.43 0 19 0 17.65 9.44 0 21 0 9.67 6.67 0 23 0 23.48 9.79 0 25 0 18.92 9.53 0 29 0 12.30 7.60 3 0 0 5.69 2.74 5 0 0 2.59 1.91

Distributions of Observed Intensity


 Distributions of Observed Intensity Magnitudes
 ----------------------------------------------

 Tables below give percentage of terms for which I.le.Z 
 where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lambda)**2)

  Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))

 Z values in tables :
               0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0

Acentric Moments of Intensity



 ACENTRIC MOMENTS OF INTENSITY
 ------------------------------        

 THEORETICAL Distribution 
                 Nref Nz(0.1  - 0.2  - 0.3  - 0.4  - 0.5  - 0.6  - 0.7  - 0.8  - 0.9  -1.0) Moment(Z2      Z3      Z4      E1      E3)
                         9.5   18.1   25.9   33.0   39.3   45.1   50.3   55.1   59.3   63.2      2.00    6.00   24.00



 Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
For inline graphs use a Java browser


 Totals of Observed Distributions (averages) :
                10496    8.1   16.5   25.3   32.4   38.8   44.7   50.3   55.3   59.3   63.3      1.99    5.99   23.93    2.28    0.00


Centric Moments of Intensity



 CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z) 
 -----------------------------           

 THEORETICAL Distribution 
                 Nref Nz(0.1  - 0.2  - 0.3  - 0.4  - 0.5  - 0.6  - 0.7  - 0.8  - 0.9  -1.0) Moment(Z2      Z3      Z4      E1      E3)
                        24.8   34.5   41.6   47.3   52.1   56.1   59.7   62.9   65.7   68.3      3.00   15.00  105.00



 Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
For inline graphs use a Java browser


 Totals of Observed Distributions (averages) :
                 1777   22.1   32.9   40.2   46.5   51.5   56.2   59.8   63.6   66.2   68.8      2.81   12.34   70.51   19.77    0.01



Cumulative Intensity Distribution



">For inline graphs use a Java browser

Mean Amplitude vs. Resolution

For inline graphs use a Java browser

    TOTALS         12273 25621.18   958.38    26.73    16.98    92.59     3.35    27.62    33.85



 Minimum F =      2.595
   with SD =      1.906
 Maximum F =    833.804
   with SD =     13.619



Anisotropic Analysis: FALLOFF


 ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
 --------------------------------------------------------------------------


 Direction 1 is perpendicular to b* and Direction 3
 Direction 2 is along b*
 Direction 3 is perpendicular to a* and b*


For inline graphs use a Java browser

 Average F (d1 d2 d3) + overall average:    97.34    99.06    92.05        93.96


 number A-AX reflections less than 30.0 degrees from dir1     11736
 number B-AX reflections less than 30.0 degrees from dir2     14192
 number C-AX reflections less than 30.0 degrees from dir3     14408
 number overall reflections      98184



 TRUNCATE:  Normal termination
Times: User:       0.3s System:    0.0s Elapsed:     0:00  
*************************************************************************** * Information from CCP4Interface script *************************************************************************** Renaming file /Users/pre/Projects/Xtal/Temp/Gamma_57_3_mtz_xe1a.tmp to /Users/pre/Projects/Xtal/Temp/GearXe1a_scala1.mtz *************************************************************************** #CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 29 Nov 2007 21:03:59 #CCP4I TERMINATION OUTPUT_FILES /Users/pre/Projects/Gamma/Gamma_57.scala Gamma /Users/pre/Projects/Gamma/Gamma_57_rogues.log Gamma /Users/pre/Projects/Gamma/Gamma_57_normplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_anomplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_surface_plot.plt Gamma /Users/pre/Projects/Gamma/Gamma_57_rogueplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_xe1a.scala.cif Gamma /Users/pre/Projects/Gamma/Gamma_57_xe1a.truncate.cif Gamma #CCP4I MESSAGE Task completed successfully