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### CCP4 6.0: Scala version 6.0 : ##
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User: wgscott Run date: 13/ 3/2006 Run time: 15:33:32
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
as well as any specific reference in the program write-up.
Input commands:
Table of contents of logfile:
*******************************************
* SCALA - continuous scaling program *
* *
* Version: 3.2.19 *
* Date : 22/12/2005 *
* *
* Phil Evans, MRC LMB, Cambridge, UK *
* pre@mrc-lmb.cam.ac.uk *
* *
*******************************************
"Scala" P.R.Evans (1997), Joint CCP4 and ESF-EACBM Newsletter 33, 22-24
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/junk_one4_2_E1_001_sort.mtz
* Title:
.
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
one4_2_E1
Unspecified
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
0.91938
* Number of Columns = 18
* Number of Reflections = 76391
* Missing value set to NaN in input mtz file
* Number of Batches = 200
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART FLAG BGPKRATIOS
* Column Types :
H H H Y B J Q J Q R R R R R R I I R
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
* Resolution Range :
0.00032 0.20660 ( 55.728 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "C 1 2 1" Point group: "PG2" Laue group: "2/m"
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))"
(change of basis may be applied)
Spacegroup 5 "C 1 2 1"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,+k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,-k,+l
Data line--- run 1 all
Data line--- intensities partials # we have few fulls
Data line--- cycles 40
Comment line--- # resolution 19.75 2.9
Data line--- anomalous on # this is a native set
Comment line--- #sdcorrection NOADJUST full 5.0 0.00 part 7.0 0.00
Comment line--- #sdcorrection 1.0 0.00 # from a previous run
Comment line--- # try it with and without the tails correction: this is with
Comment line--- #scales rotation spacing 10 bfactor ANISOTROPIC
Comment line--- # tails
Comment line--- #reject larger
Comment line--- #reject 2 # reject outliers more than 3sd from mean
Data line--- exclude eprob 1e-8 # reject very large observations, if probability
Comment line--- # .lt. 10**-8
Input keyworded commands (click for documentation):
RUN
1 all
INTENSITIES
partials # we have few fulls
CYCLES
40
ANOMALOUS
on # this is a native set
EXCLUDE
eprob 1e-8 # reject very large observations, if probability
Contents
Run number 1 consists of batches :-
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96
97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112
113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176
177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192
193 194 195 196 197 198 199 200
===== Dataset: Unspecified/one4_2_E1/Unspecified
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 0.919377 Cell: 49.886 69.210 60.076 90.000 111.827 90.000
* rms 0.000000 rms 0.000 0.000 0.012 0.000 0.014 0.000
Wavelength: 0.919380 Cell: 49.886 69.210 60.076 90.000 111.827 90.000
PROFILE_FITTED intensities will be used
Fully-recorded and summed partial reflections will be used in scaling
Summed partials will be checked for consistent MPART flags
Maximum number of parts in summed partials equivalent to 5.0 degrees
Summed partials accepted for scaling if total fraction lies between 0.950 and 1.050
Partials with missing parts in the middle will be rejected
Overall resolution limits: 55.7278 2.2001
In solving least-squares equations:-
Eigenvalue filter limit: 0.000001
No damping of shifts
At least TWO eigenvalues will be filtered
VARIANCE weights will be used in scaling
Smoothing factors Maximum fractional distance
Time: 0.50 3.0000
Rotation: 1.00 3.0000
Detector: 1.00 3.0000
Reflections will be excluded from scaling in all runs if:
I .lt. sd(I) * 3.000
Reflections judged implausibly large will be rejected from scaling and merging
Maximum normalised F (ie E) for acentric reflection 4.292
Maximum normalised F (ie E) for centric reflection 5.731
Minimum probability before reflection is rejected 0.100E-07
Outlier rejection limits
========================
--| In scaling |--
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 6.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 6.000 maximum deviation from weighted mean
2 first refinement cycle to reject outliers
--| In merging |--
==== Within each I+ & I- set ====
Reflections measured 3 or more times: 6.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 6.000 maximum deviation from weighted mean
==== For all observations including I+ & I- ====
Maximum deviation will be determined from observed anomalous differences, see below
Run 1, spindle axis is closest to b*, angle 23.8
Standard deviations will be adjusted to SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2] as follows:-
Fulls Partials
Run SdFac SdB SdAdd SdFac SdB SdAdd
1 1.00000 0.00000 0.02000 1.00000 0.00000 0.02000
Layout of scale factors
=======================
Run number 1 Dataset: Unspecified/one4_2_E1/Unspecified
Relative B-factor: 10 factors at intervals of 22.22 on rotation
Scales:
Along rotation axis: 41 scales at intervals of 5.00
No variation of scale with detector coordinate
===========================================
Working array size = 54
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 0.9710 1.0409 1.1046 1.0961 1.1933 1.2151 1.2767 1.3603 1.4115
1.4723 1.3727 1.2771 1.2250 1.1395 1.1190 1.1726 1.1949 1.2554 1.4431
1.4264 1.3882 1.4022 1.4786 1.5711 1.5057 1.5680 1.5635 1.4824 1.5413
1.5290 1.3431 1.3034 1.4138 1.4725 1.4865 1.3142 1.2008 1.2812 1.3048
1.2453
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.340E+06, restraint residual = 0.00 , total residual = 0.492E+06
Sum( w Del**2) / (m-n) = 11.61
2 eigenvalues filtered out, smallest = -0.368E-09, largest filtered = 0.144E-09 Damping factor = 0.000
29381 observations used from 7179 independent reflections
Whole reflections rejected (all observations):
2413 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 21.942 51.497 (parameter 35 K1.25.1 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.797E+05, restraint residual = 0.00 , total residual = 0.201E+06
Sum( w Del**2) / (m-n) = 3.422
2 eigenvalues filtered out, smallest = 0.929E-10, largest filtered = 0.665E-09 Damping factor = 0.000
23351 observations used from 5769 independent reflections
Whole reflections rejected (all observations):
2413 too weak
1410 outliers
8 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 1.751 3.846 (parameter 8 B1.8 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.805E+05, restraint residual = 0.00 , total residual = 0.203E+06
Sum( w Del**2) / (m-n) = 3.433
2 eigenvalues filtered out, smallest = 0.322E-09, largest filtered = 0.506E-09 Damping factor = 0.000
23498 observations used from 5804 independent reflections
Whole reflections rejected (all observations):
2413 too weak
1375 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.473 1.513 (parameter 4 B1.4 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.805E+05, restraint residual = 0.00 , total residual = 0.203E+06
Sum( w Del**2) / (m-n) = 3.433
2 eigenvalues filtered out, smallest = 0.366E-10, largest filtered = 0.635E-09 Damping factor = 0.000
23495 observations used from 5803 independent reflections
Whole reflections rejected (all observations):
2413 too weak
1376 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.215 0.526 (parameter 25 K1.15.1 )
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.806E+05, restraint residual = 0.00 , total residual = 0.203E+06
Sum( w Del**2) / (m-n) = 3.435
2 eigenvalues filtered out, smallest = -0.503E-09, largest filtered = 0.631E-10 Damping factor = 0.000
23508 observations used from 5806 independent reflections
Whole reflections rejected (all observations):
2413 too weak
1373 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.065 0.388 (parameter 25 K1.15.1 )
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.804E+05, restraint residual = 0.00 , total residual = 0.202E+06
Sum( w Del**2) / (m-n) = 3.431
2 eigenvalues filtered out, smallest = -0.355E-09, largest filtered = -0.407E-10 Damping factor = 0.000
23496 observations used from 5803 independent reflections
Whole reflections rejected (all observations):
2413 too weak
1376 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.047 0.262 (parameter 35 K1.25.1 )
=== Shifts for cycle 6
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.533 -0.039 0.166 -1.187 -3.159 -2.373 -2.821 -1.212 -1.812 -1.779
Shift : -0.001 0.000 -0.001 0.011 -0.004 0.023 -0.012 -0.001 -0.001 0.000
New value: -0.534 -0.039 0.165 -1.176 -3.164 -2.350 -2.833 -1.213 -1.813 -1.779
Error : 0.137 0.129 0.131 0.140 0.141 0.142 0.133 0.119 0.122 0.148
Number : 3216 5840 6281 6043 5986 6242 6622 6855 6122 3272
Parameter: K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 K1.10.1
Old value: 1.000 0.900 0.968 0.865 0.939 0.884 0.927 0.911 0.918 0.971
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.000 0.900 0.968 0.865 0.939 0.884 0.927 0.911 0.918 0.971
Error : 0.015 0.012 0.013 0.011 0.013 0.012 0.013 0.012 0.012 0.014
Number : 1006 1589 2076 2086 2054 2086 2080 2054 2006 2011
Parameter: K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1 K1.18.1 K1.19.1 K1.20.1
Old value: 0.940 0.961 0.931 0.876 0.896 0.851 0.836 0.857 0.840 0.848
Shift : 0.000 -0.001 0.001 -0.001 0.002 -0.001 0.001 -0.001 0.001 0.000
New value: 0.940 0.960 0.932 0.875 0.898 0.850 0.838 0.856 0.841 0.848
Error : 0.013 0.014 0.013 0.012 0.013 0.011 0.011 0.012 0.012 0.012
Number : 1976 1948 1913 1896 1878 1841 1851 1876 1906 1917
Parameter: K1.21.1 K1.22.1 K1.23.1 K1.24.1 K1.25.1 K1.26.1 K1.27.1 K1.28.1 K1.29.1 K1.30.1
Old value: 0.891 0.917 0.883 0.970 0.922 0.989 0.955 1.036 1.044 1.072
Shift : 0.000 0.000 0.001 -0.001 0.003 -0.003 0.002 -0.002 0.000 -0.001
New value: 0.891 0.917 0.884 0.969 0.925 0.985 0.957 1.035 1.044 1.071
Error : 0.013 0.014 0.012 0.014 0.013 0.014 0.013 0.014 0.014 0.014
Number : 1898 1910 1952 1995 2042 2012 2091 2117 2156 2176
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1 K1.38.1 K1.39.1 K1.40.1
Old value: 1.156 1.182 1.197 1.275 1.222 1.401 1.268 1.073 1.162 1.116
Shift : 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.156 1.183 1.197 1.275 1.222 1.401 1.268 1.073 1.162 1.116
Error : 0.015 0.015 0.015 0.016 0.015 0.019 0.017 0.013 0.015 0.015
Number : 2235 2217 2234 2240 2195 2162 2167 2119 2077 1607
Parameter: K1.41.1
Old value: 1.122
Shift : 0.000
New value: 1.122
Error : 0.016
Number : 986
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -0.5 -0.1 0.0 -1.2 -2.9 -2.5 -2.6 -1.4 -1.7 -1.8
B-factor: -0.5 0.0 0.2 -1.2 -3.2 -2.4 -2.8 -1.2 -1.8 -1.8
sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
Position: 295.0 317.2 339.4 361.7 383.9 406.1 428.3 450.6 472.8 495.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
0.971 0.934 0.930 0.900 0.911 0.904 0.914 0.916
1.000 0.900 0.968 0.865 0.939 0.884 0.927 0.911
(0.015) (0.012) (0.013) (0.011) (0.013) (0.012) (0.013) (0.012)
Rotation 295.00 300.00 305.00 310.00 315.00 320.00 325.00 330.00
9 10 11 12 13 14 15 16
0.927 0.953 0.951 0.950 0.925 0.892 0.882 0.857
0.918 0.971 0.940 0.960 0.932 0.875 0.898 0.850
(0.012) (0.014) (0.013) (0.014) (0.013) (0.012) (0.013) (0.011)
Rotation 335.00 340.00 345.00 350.00 355.00 360.00 365.00 370.00
17 18 19 20 21 22 23 24
0.844 0.849 0.845 0.855 0.887 0.904 0.908 0.940
0.838 0.856 0.841 0.848 0.891 0.917 0.884 0.969
(0.011) (0.012) (0.012) (0.012) (0.013) (0.014) (0.012) (0.014)
Rotation 375.00 380.00 385.00 390.00 395.00 400.00 405.00 410.00
25 26 27 28 29 30 31 32
0.946 0.966 0.978 1.019 1.048 1.082 1.142 1.180
0.925 0.985 0.957 1.035 1.044 1.071 1.156 1.183
(0.013) (0.014) (0.013) (0.014) (0.014) (0.014) (0.015) (0.015)
Rotation 415.00 420.00 425.00 430.00 435.00 440.00 445.00 450.00
33 34 35 36 37 38 39 40
1.210 1.246 1.267 1.330 1.245 1.128 1.132 1.126
1.197 1.275 1.222 1.401 1.268 1.073 1.162 1.116
(0.015) (0.016) (0.015) (0.019) (0.017) (0.013) (0.015) (0.015)
Rotation 455.00 460.00 465.00 470.00 475.00 480.00 485.00 490.00
41
1.120
1.122
(0.016)
Rotation 495.00
================================================================================
================================================================================
================================================================================
------ Analysis Pass ------
================================================================================
================================================================================
================================================================================
Fully-recorded and summed partial reflections will be used in analysis
Summed partials will be checked for consistent MPART flags
sets with consistent MPART flags will be accepted
sets with inconsistent MPART flags will be tested on the total fraction
Summed partials must contain not more than 5 parts
Summed partials accepted if total fraction lies between 0.950 and 1.050
Partials with missing parts in the middle will be accepted
Outliers will be omitted from output file
Reduced indices hkl will be output (ie reduced to asymmetric unit as in input file)
Intensity bins, WILSON mode, mid-bin intensity = 11899.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 10143 2.562 -0.263
Data within expected delta 0.90: 6409 2.450 -0.286
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 36414 2.391 0.012
Data within expected delta 0.90: 23010 2.256 0.017
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 2.4499 2.2562
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9115 1.257 -0.021
Data within expected delta 0.90: 5759 1.084 -0.022
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 1.084 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 12.012 maximum deviation from weighted mean of all other observations
Reflections measured twice: 12.012 maximum deviation from weighted mean
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: ROGUES
FORMATTED UNKNOWN file opened on unit 9
Logical name: ANOMPLOT, Filename: ANOMPLOT
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: NORMPLOT
********************************************************************************
********************************************************************************
Statistics for all datasets
FORMATTED UNKNOWN file opened on unit 10
Logical name: CORRELPLOT, Filename: CORRELPLOT
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 179 6.399 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 161 6.574 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 159 6.556 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 178 6.582 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 161 4.375 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 181 4.581 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 182 4.660 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 2 4.379 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 163 4.377 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 180 5.491 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 157 5.636 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 176 5.683 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 163 5.659 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 148 4.907 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 165 5.002 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 166 4.918 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 150 5.015 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E1_001_scala.mtz
* Title:
.
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
one4_2_E1
Unspecified
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
0.91938
* Number of Columns = 9
* Number of Reflections = 9625
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
* Resolution Range :
0.00032 0.20660 ( 55.769 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Number of observations read : 76391
Number of unique reflections read : 9714
Number of observations output : 9625
Number of outliers rejected : 6
Number of observations rejected on Emax limit : 17
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 5
(observations outside resolution limits are omitted from the output file)
Numbers of observations (including parts of reflections) marked in the FLAG column
By default all flagged observations are rejected
Observations may be counted in more than one category
Flagged Accepted Maximum MaxAccepted
BGratio too large 0 0 1.800 1.800
PKratio too large 63 0 9.050 2.030
Negative < 5sigma 24 0
BG gradient too large 7 0 0.077 0.029
Profile-fitted overloads 240 0
Spots on edge 3320 0
Statistics below are accumulated from:- 9582 unique reflections, 38611 observations
(of which 10727 are fully recorded, 27884 are summed partials, 0 are scaled partials)
this excludes 29 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
5 partial sets with too many parts
996 partial sets with total fraction too small
129 partial sets with total fraction too large
================================================================================
Analysis of applied scale factors (including input scale)
Mean scale factors analysed by Batch for each run and resolution
Rotation 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
dmax
6.96 0.97 0.96 0.95 0.94 0.94 0.94 0.93 0.93 0.94 0.93 0.93 0.92 0.92 0.91 0.90 0.90 0.90 0.90
4.92 0.97 0.97 0.96 0.95 0.94 0.94 0.94 0.94 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.90 0.90 0.91
4.02 0.98 0.97 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.94 0.93 0.92 0.91 0.91 0.90 0.90 0.91
3.48 0.98 0.97 0.96 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.93 0.92 0.92 0.91 0.91 0.91 0.91
3.11 0.99 0.98 0.97 0.96 0.95 0.95 0.95 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.91 0.91
2.84 0.99 0.98 0.97 0.97 0.96 0.95 0.95 0.95 0.95 0.95 0.94 0.94 0.93 0.92 0.91 0.91 0.91 0.91
2.63 1.00 0.99 0.98 0.97 0.96 0.96 0.96 0.96 0.95 0.95 0.95 0.94 0.93 0.92 0.91 0.91 0.91 0.91
2.46 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.95 0.95 0.94 0.93 0.92 0.92 0.91 0.91 0.91
2.32 1.01 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.95 0.94 0.94 0.93 0.92 0.92 0.91 0.92
2.20 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.94 0.93 0.92 0.92 0.92 0.92
Overall 0.99 0.99 0.98 0.97 0.96 0.96 0.95 0.95 0.95 0.95 0.95 0.94 0.93 0.92 0.91 0.91 0.91 0.91
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
6.96 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.92 0.92 0.92 0.92
4.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.92 0.92 0.91 0.91
4.02 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.91 0.91 0.91 0.91 0.91 0.92 0.92 0.91 0.91 0.91
3.48 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
3.11 0.91 0.91 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
2.84 0.91 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
2.63 0.91 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
2.46 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
2.32 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
2.20 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
Overall 0.91 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
6.96 0.92 0.92 0.92 0.92 0.93 0.94 0.94 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
4.92 0.91 0.92 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.96 0.96
4.02 0.91 0.92 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
3.48 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
3.11 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97
2.84 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97
2.63 0.91 0.91 0.91 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.98
2.46 0.91 0.91 0.91 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.98
2.32 0.91 0.91 0.91 0.92 0.92 0.93 0.94 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.98 0.98
2.20 0.91 0.91 0.91 0.92 0.92 0.93 0.94 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99
Overall 0.91 0.91 0.91 0.92 0.93 0.93 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
6.96 0.95 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.90 0.89 0.90 0.89 0.89 0.89 0.89 0.88
4.92 0.96 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.91 0.90 0.90 0.91 0.90 0.90 0.90
4.02 0.96 0.96 0.96 0.96 0.95 0.95 0.94 0.93 0.93 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.91
3.48 0.96 0.97 0.97 0.96 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
3.11 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.95
2.84 0.97 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.95 0.95 0.95 0.95 0.96 0.96 0.96 0.96
2.63 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.97 0.98
2.46 0.98 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.97 0.97 0.98 0.98 0.98 0.98 0.99 0.99 0.99
2.32 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.01
2.20 0.99 1.00 1.00 1.00 1.00 1.00 1.00 0.99 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.03
Overall 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.97
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
6.96 0.88 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.86 0.87 0.87 0.86
4.92 0.90 0.89 0.88 0.88 0.88 0.88 0.88 0.87 0.88 0.88 0.88 0.88 0.89 0.88 0.89 0.89 0.88 0.89
4.02 0.91 0.91 0.90 0.90 0.89 0.90 0.90 0.90 0.90 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.91 0.91
3.48 0.93 0.92 0.92 0.91 0.92 0.92 0.92 0.92 0.92 0.93 0.93 0.93 0.94 0.94 0.94 0.94 0.94 0.94
3.11 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.96 0.97 0.97
2.84 0.96 0.96 0.95 0.95 0.96 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.00
2.63 0.98 0.98 0.98 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.03 1.03
2.46 1.00 1.00 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06
2.32 1.01 1.01 1.01 1.01 1.02 1.03 1.03 1.03 1.04 1.05 1.06 1.07 1.08 1.08 1.08 1.09 1.09 1.09
2.20 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.07 1.08 1.09 1.10 1.11 1.11 1.12 1.12 1.12 1.12
Overall 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 0.99 1.00 1.01 1.01 1.02 1.01 1.02 1.01
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
6.96 0.86 0.86 0.86 0.87 0.87 0.87 0.88 0.89 0.89 0.90 0.90 0.91 0.92 0.92 0.92 0.92 0.92 0.92
4.92 0.89 0.88 0.89 0.89 0.89 0.90 0.91 0.91 0.92 0.92 0.93 0.94 0.94 0.94 0.94 0.94 0.94 0.94
4.02 0.91 0.92 0.91 0.92 0.92 0.93 0.93 0.94 0.94 0.95 0.96 0.96 0.97 0.97 0.97 0.96 0.96 0.97
3.48 0.94 0.94 0.94 0.95 0.95 0.95 0.96 0.97 0.97 0.98 0.98 0.99 0.99 0.99 1.00 0.99 0.99 0.99
3.11 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.01
2.84 1.00 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.04 1.04 1.05
2.63 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.08 1.07 1.07
2.46 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.10 1.10 1.10 1.11 1.11 1.11 1.10 1.10 1.10
2.32 1.09 1.09 1.09 1.10 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.14 1.13 1.13 1.13
2.20 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.16 1.16
Overall 1.02 1.02 1.01 1.02 1.03 1.03 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.06 1.07 1.06
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
6.96 0.92 0.92 0.93 0.93 0.94 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99
4.92 0.94 0.94 0.95 0.95 0.96 0.97 0.98 0.98 0.98 0.98 0.99 0.98 0.99 0.99 1.00 1.00 1.01 1.01
4.02 0.97 0.97 0.97 0.98 0.99 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.03 1.03 1.04
3.48 0.99 0.99 1.00 1.00 1.01 1.02 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.06 1.06
3.11 1.02 1.02 1.02 1.03 1.04 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.09
2.84 1.04 1.05 1.05 1.06 1.06 1.07 1.08 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.13
2.63 1.07 1.07 1.07 1.08 1.09 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.14 1.14 1.15 1.15
2.46 1.10 1.10 1.10 1.11 1.12 1.13 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.16 1.17 1.18 1.19 1.19
2.32 1.13 1.13 1.13 1.14 1.15 1.16 1.17 1.17 1.17 1.17 1.18 1.18 1.18 1.20 1.20 1.21 1.22 1.22
2.20 1.16 1.16 1.16 1.17 1.18 1.19 1.20 1.20 1.21 1.21 1.21 1.21 1.22 1.22 1.23 1.24 1.25 1.26
Overall 1.06 1.06 1.07 1.08 1.08 1.08 1.10 1.10 1.11 1.10 1.11 1.11 1.12 1.12 1.13 1.14 1.14 1.14
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
6.96 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.03 1.04 1.05 1.05 1.06 1.06 1.06 1.07 1.08 1.09
4.92 1.01 1.01 1.02 1.02 1.02 1.03 1.04 1.04 1.05 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.10 1.11
4.02 1.04 1.04 1.04 1.05 1.05 1.06 1.07 1.07 1.09 1.09 1.10 1.11 1.11 1.12 1.11 1.12 1.12 1.13
3.48 1.07 1.07 1.07 1.07 1.08 1.09 1.10 1.10 1.11 1.12 1.13 1.14 1.13 1.14 1.14 1.14 1.15 1.16
3.11 1.10 1.10 1.10 1.10 1.11 1.12 1.13 1.14 1.14 1.15 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.18
2.84 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.17 1.17 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.20
2.63 1.16 1.16 1.17 1.17 1.17 1.18 1.19 1.20 1.21 1.21 1.22 1.22 1.22 1.23 1.22 1.23 1.23 1.23
2.46 1.19 1.20 1.20 1.20 1.20 1.21 1.22 1.23 1.24 1.24 1.25 1.25 1.26 1.26 1.26 1.25 1.25 1.26
2.32 1.23 1.23 1.23 1.24 1.24 1.25 1.25 1.26 1.27 1.28 1.28 1.29 1.29 1.29 1.28 1.28 1.28 1.28
2.20 1.26 1.27 1.27 1.27 1.27 1.28 1.29 1.30 1.31 1.31 1.32 1.32 1.32 1.32 1.32 1.31 1.31 1.31
Overall 1.15 1.16 1.15 1.16 1.16 1.17 1.17 1.19 1.20 1.20 1.20 1.22 1.22 1.21 1.22 1.21 1.22 1.22
Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
dmax
6.96 1.09 1.10 1.12 1.12 1.13 1.15 1.16 1.17 1.18 1.19 1.19 1.19 1.20 1.20 1.21 1.22 1.22 1.23
4.92 1.12 1.12 1.13 1.14 1.16 1.17 1.18 1.18 1.19 1.20 1.21 1.21 1.22 1.22 1.22 1.24 1.24 1.25
4.02 1.14 1.15 1.15 1.16 1.18 1.19 1.20 1.20 1.21 1.22 1.22 1.23 1.23 1.24 1.24 1.26 1.26 1.27
3.48 1.16 1.17 1.18 1.19 1.20 1.21 1.22 1.22 1.23 1.24 1.24 1.25 1.25 1.25 1.26 1.27 1.28 1.29
3.11 1.18 1.19 1.20 1.21 1.22 1.23 1.24 1.24 1.25 1.26 1.26 1.27 1.27 1.27 1.28 1.29 1.29 1.30
2.84 1.21 1.21 1.22 1.23 1.24 1.25 1.26 1.26 1.27 1.28 1.28 1.28 1.29 1.29 1.30 1.31 1.32 1.32
2.63 1.23 1.24 1.25 1.26 1.26 1.27 1.28 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.32 1.33 1.33 1.34
2.46 1.26 1.26 1.27 1.28 1.29 1.30 1.30 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.34 1.34 1.35 1.36
2.32 1.29 1.29 1.30 1.30 1.31 1.32 1.32 1.33 1.33 1.34 1.34 1.34 1.34 1.35 1.36 1.37 1.37 1.38
2.20 1.32 1.31 1.32 1.33 1.33 1.34 1.35 1.35 1.35 1.36 1.36 1.36 1.37 1.37 1.38 1.39 1.39 1.40
Overall 1.23 1.23 1.23 1.25 1.26 1.27 1.27 1.28 1.29 1.29 1.29 1.30 1.30 1.31 1.31 1.32 1.32 1.33
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
6.96 1.24 1.25 1.26 1.26 1.26 1.26 1.27 1.28 1.29 1.30 1.31 1.32 1.35 1.35 1.34 1.32 1.30 1.27
4.92 1.26 1.27 1.28 1.28 1.28 1.29 1.29 1.29 1.30 1.32 1.34 1.35 1.36 1.37 1.36 1.35 1.32 1.30
4.02 1.28 1.28 1.29 1.30 1.30 1.30 1.31 1.32 1.32 1.35 1.36 1.37 1.39 1.39 1.38 1.37 1.35 1.32
3.48 1.30 1.30 1.31 1.32 1.32 1.32 1.33 1.34 1.35 1.36 1.38 1.40 1.41 1.42 1.41 1.39 1.37 1.35
3.11 1.32 1.33 1.33 1.33 1.34 1.35 1.35 1.36 1.37 1.39 1.40 1.42 1.43 1.44 1.44 1.41 1.39 1.37
2.84 1.33 1.35 1.35 1.36 1.36 1.37 1.37 1.38 1.39 1.41 1.43 1.44 1.46 1.47 1.46 1.44 1.42 1.39
2.63 1.35 1.37 1.37 1.38 1.38 1.39 1.40 1.40 1.42 1.44 1.45 1.47 1.49 1.49 1.49 1.47 1.44 1.42
2.46 1.37 1.39 1.39 1.40 1.40 1.41 1.42 1.43 1.44 1.46 1.48 1.50 1.51 1.52 1.51 1.49 1.47 1.45
2.32 1.39 1.40 1.41 1.42 1.43 1.43 1.44 1.45 1.47 1.48 1.51 1.52 1.54 1.55 1.54 1.52 1.50 1.47
2.20 1.41 1.43 1.44 1.44 1.45 1.46 1.46 1.48 1.50 1.51 1.53 1.55 1.57 1.58 1.57 1.55 1.52 1.50
Overall 1.35 1.36 1.37 1.37 1.37 1.39 1.38 1.40 1.41 1.42 1.44 1.47 1.48 1.48 1.49 1.45 1.44 1.42
Rotation 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
dmax
6.96 1.24 1.21 1.19 1.17 1.15 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.14 1.14 1.14 1.14 1.13
4.92 1.27 1.24 1.20 1.19 1.17 1.16 1.15 1.16 1.16 1.16 1.17 1.17 1.17 1.16 1.16 1.16 1.16 1.15
4.02 1.29 1.26 1.23 1.21 1.19 1.18 1.18 1.18 1.18 1.18 1.19 1.19 1.19 1.19 1.18 1.18 1.17 1.18
3.48 1.31 1.28 1.25 1.23 1.21 1.20 1.20 1.20 1.20 1.21 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.20
3.11 1.34 1.31 1.28 1.25 1.23 1.22 1.22 1.22 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22
2.84 1.36 1.33 1.30 1.28 1.26 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.25 1.25 1.25 1.24 1.24
2.63 1.39 1.35 1.32 1.30 1.28 1.27 1.27 1.27 1.27 1.27 1.28 1.28 1.28 1.28 1.27 1.27 1.27 1.27
2.46 1.41 1.38 1.35 1.32 1.30 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.30 1.30 1.30 1.29 1.29 1.29
2.32 1.44 1.41 1.38 1.35 1.33 1.32 1.31 1.32 1.32 1.32 1.33 1.33 1.33 1.32 1.32 1.32 1.31 1.31
2.20 1.46 1.43 1.40 1.37 1.35 1.34 1.34 1.34 1.35 1.34 1.35 1.35 1.35 1.35 1.35 1.34 1.34 1.34
Overall 1.37 1.35 1.31 1.29 1.28 1.26 1.25 1.25 1.26 1.27 1.28 1.27 1.27 1.27 1.26 1.26 1.25 1.25
Rotation 199 200
dmax
6.96 1.13 1.13
4.92 1.15 1.15
4.02 1.17 1.17
3.48 1.19 1.20
3.11 1.22 1.22
2.84 1.24 1.24
2.63 1.26 1.26
2.46 1.29 1.29
2.32 1.31 1.31
2.20 1.34 1.33
Overall 1.25 1.25
Scale factors by batch
Scale factors analysed by Batch for each run
============================================
Note that 0k below is calculated for the centre of each rotation range,
at theta = 0 (for the B-factor) and at the centre of the detector:
This will be inappropriate if the detector is not centred on the beam, and the scale varies across the detector
Mn(k) is average applied scale, including any input scale
0k is the scale calculated from this scaling run
Total -1.509 1.0991 0.9966 38654 6
Bfactor Mn(k) 0k Number NumReject
Agreement by batch
Agreement between batches
-------------------------
RMS scatters are shown as SIGMA and SIGM0 for differences
from Mn(I+),Mn(I-) and Mn(Imean) respectively.
Rmerge in this table is the difference from Mn(Imean),
but in later tables Rmerge is the difference from Mn(I+),Mn(I-).
NFR,NPR count those (mixed & unmixed sets) included in SIGMA
NR those in SIGM0 and Rmerge
(mixed & unmixed FULLY/PARTIAL SETS)
NBREJ number of reflections rejected for bad agreement
NBRJM number of reflections rejected for M .gt. 1
(neither valid fully nor partial)
Overall 8506.8 818.1 10139 26260 979.8 8.68 0.052 38611 6 0 0.000
Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rmerge NR NBREJ NBRJM FracRejtd
================================================================================
Rcum :- R-merge up to this range,
Ranom :- Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-))
Rfull :- R-merge for fulls only,
Nref :- number of independent hkl's
SIGMA :- rms scatter of observations
sd :- average standard deviation derived from experimental SDs, after
:- application of SDFAC SDADD
FRCBIAS :- Mean( Mn(If) - Ip )/Mean( Mn(I) )
for Nbias mixed sets only (If is a full if present, else the partial with the smallest number of parts)
Agreement by resolution
By 4SINTH/LASQ bins (all statistics use Mn(I+),Mn(I-)etc)
______________________________________________________________
Overall: 0.041 0.040 0.041 0.035 9113 8500. 818.1 10.4 644. 16.9 36399 8918 421 -0.029 17184
Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I)/sd Nmeas Nref Ncent FRCBIAS Nbias
Agreement by intensity
BY INTENSITY ranges (all statistics use Mn(I+),Mn(I-)etc)
______________________________________________________________
Overall 0.041 0.040 0.035 9113 8500. 818.1 10.4 644.1 36399 8918 421 -0.029 17184 -242.7
Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
Completeness & multiplicity
Completeness and multiplicity, including reflections measured only once
=======================================================================
%poss is completeness in the shell, Cm%poss in cumulative to that resolution
The anomalous completeness values (AnomCmpl) are the percentage of possible anomalous differences measured
AnomFrc is the % of measured acentric reflections for which an anomalous difference has been measured
Rmeas: redundancy-independent (multiplicity-weighted) Rmerge or R(r.i.m.) (Rmeas is relative to I+ or I-, RmeasO is relative to overall mean)
PCV: pooled coefficient of variation (PCV is relative to I+ or I-, PCV0 is relative to overall mean)
PCV is a multiplicity-weighted RMS Rmerge
Rpim: precision-indicating (multiplicity-weighted) Rmerge (Rpim is relative to I+ or I-, RpimO is relative to overall mean)
See:- "Improved R-factors for diffraction data analysis in macromolecular crystallography"
Kay Diederichs & P. Andrew Karplus, Nature Structural Biology, 4, 269-275 (1997)
"On the use of the merging R factor as a qualityindicator for X-ray data"
Manfred Weiss & Rolf Hilgenfeld, J.Appl.Cryst. 30, 203-205 (1997)
"Global Indicators of X-ray data quality"
Manfred Weiss, J.Appl.Cryst. 34, 130-135 (2001)
Overall 38654 9625 430 99.2 99.2 4.0 98.4 98.4 2.0 0.055 0.060 0.041 0.036 0.029 0.058 0.068
Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
Correlation coefficients for anomalous differences & Imean between random subsets within dataset
===============================================================================================
The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets
by comparing the RMS value projected on the line with slope = 1 ("correlation") with the RMS value perpendicular
to this ("error"). This ratio will be > 1 if there is an anomalous signal
Axial reflections
Analysis of standard deviations
ANALYSIS OF STANDARD DEVIATIONS
===============================
This plots the distribution of the number of observations
with Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] in ranges from -5 to +5 .
If the SD is a true estimate of the error, this distribution should have Mean=0.0 and Sigma=1.0
for all ranges of intensity.
The analysis is repeated for ranges of increasing Imean. The Mean is expected to increase with Imean
since the latter is a weighted mean and sd(Ihl) & Ihl are correlated.
If the Sigma increases with Imean, increase the value of SdAdd.
Current values of SD corrections are:-SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2]
Fulls Partials
Run SdFac SdB SdAdd SdFac SdB SdAdd
1 2.44991 0.00000 0.02000 2.25616 0.00000 0.02000
TOTALS:
0 -264. 515603. 24914. 10139 -0.12 1.07 20894. 26260 0.05 1.01
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial
Fully_recordeds Partially_recordeds
In the following analyses,
Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2]
Chi**2 analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Chi**2 (ie relative discrepancy **2)
Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 0 8 9 14 0 11 13 8 20 0 0 0 0 0 0
307 0 0 0 0 6 7 9 9 12 14 7 11 9 9 11 0 0 0 0 0
460 0 0 0 7 11 10 10 12 13 16 9 8 9 11 10 8 0 0 0 0
614 0 0 10 10 10 12 14 15 19 17 12 16 15 12 7 8 7 0 0 0
768 0 9 8 9 11 11 15 10 15 15 12 10 9 11 11 10 9 10 0 0
921 4 9 9 10 11 8 15 13 13 8 14 11 13 10 9 10 8 7 10 0
1075 9 8 9 9 12 11 23 16 8 11 8 12 22 10 9 9 8 8 5 0
1228 8 9 10 11 9 11 13 13 14 7 10 13 16 9 9 12 9 7 8 0
1382 10 8 10 12 12 13 11 9 11 43 16 11 13 11 10 10 14 10 9 0
1536 8 8 10 11 11 13 14 10 11 22 10 12 12 13 12 11 9 10 10 0
1689 7 11 9 12 12 15 17 16 22 65 16 11 13 11 9 11 11 9 10 0
1843 7 8 8 11 9 12 12 13 17 7 18 19 15 9 11 14 8 9 8 0
1996 7 9 8 12 10 10 24 15 13 9 8 18 23 14 13 9 11 8 8 0
2150 8 9 8 13 11 14 13 13 18 9 11 16 15 8 7 9 9 10 1 0
2304 0 8 9 9 9 11 11 14 14 10 19 16 15 12 10 8 9 6 0 0
2457 0 0 10 11 11 15 12 18 16 37 19 22 10 12 9 10 9 0 0 0
2611 0 0 0 13 10 13 10 10 12 28 11 9 11 8 8 9 0 0 0 0
2764 0 0 0 0 8 8 9 12 15 0 9 7 9 11 6 0 0 0 0 0
2918 0 0 0 0 0 9 6 17 9 0 21 9 4 17 0 0 0 0 0 0
3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Chi analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Mn(Chi) (ie signed relative discrepancy)
Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 0 0 -3 -6 0 -3 -4 -5 -4 0 0 0 0 0 0
307 0 0 0 0 1 1 2 -4 -5 -12 -2 -1 1 2 0 0 0 0 0 0
460 0 0 0 1 2 0 1 0 -2 -8 -3 1 1 0 -1 0 0 0 0 0
614 0 0 2 -1 -1 -2 0 -4 -8 -10 -6 -3 -5 -2 -1 -1 1 0 0 0
768 0 1 1 0 1 0 1 -1 1 -5 -1 -2 -3 -3 -2 -1 2 3 0 0
921 0 1 0 1 1 0 -4 -2 -2 -3 4 -3 -6 -2 -2 -2 1 1 7 0
1075 1 0 2 0 0 -3 -9 -8 -2 -5 -1 -2 -9 -5 -2 -2 0 0 1 0
1228 0 0 3 3 3 3 -3 -1 4 1 1 -2 -4 -1 -1 -1 2 0 0 0
1382 0 0 4 4 3 4 1 0 -1 3 -1 -2 1 1 2 2 3 1 1 0
1536 0 0 2 3 4 4 0 1 -2 -2 2 -2 0 1 3 1 1 1 -1 0
1689 -1 0 2 2 3 6 4 0 1 5 0 0 -1 1 2 2 0 0 -1 0
1843 -1 -1 0 1 1 1 -1 0 2 3 2 1 -7 1 0 1 -1 -1 -2 0
1996 -2 -2 -2 -2 -2 -6 -10 1 3 -1 -1 -8 -10 -4 -1 -1 1 0 0 0
2150 1 -2 -2 -4 -2 -3 -6 1 6 2 -1 1 -6 2 1 -1 0 2 0 0
2304 0 -1 -1 -1 -2 -1 -3 1 2 -5 -4 2 -4 -2 3 1 1 2 0 0
2457 0 0 2 1 -1 0 -2 -1 -1 -18 -9 0 -2 -1 0 1 3 0 0 0
2611 0 0 0 1 0 0 0 1 -2 -13 -2 3 4 1 2 4 0 0 0 0
2764 0 0 0 0 1 2 0 -4 -6 0 -4 4 3 2 2 0 0 0 0 0
2918 0 0 0 0 0 4 0 -7 -2 0 -6 0 1 -13 0 0 0 0 0 0
3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Number of observations in each area
Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 0 21 40 23 0 18 36 18 2 0 0 0 0 0 0
307 0 0 0 0 31 101 80 67 34 1 27 67 71 102 41 0 0 0 0 0
460 0 0 0 83 148 132 84 77 38 4 33 64 83 130 151 86 0 0 0 0
614 0 0 96 180 148 133 96 75 42 3 36 75 97 132 164 181 92 0 0 0
768 0 52 200 179 158 133 89 88 42 9 44 83 88 139 176 198 215 57 0 0
921 3 188 207 188 168 136 99 84 47 16 49 83 100 147 171 199 211 188 3 0
1075 50 193 174 155 139 122 67 68 38 19 44 69 79 117 146 165 186 190 53 0
1228 153 249 227 205 177 151 100 76 57 24 51 85 101 157 181 197 231 246 147 0
1382 201 251 228 204 174 167 104 88 50 19 51 85 98 155 188 197 229 251 212 0
1536 480 493 475 415 371 295 192 181 68 12 70 181 197 293 370 423 479 495 483 0
1689 211 253 230 201 183 158 99 86 48 15 40 83 104 162 179 203 234 252 200 0
1843 152 243 225 195 176 155 101 79 50 22 57 71 97 155 172 200 227 245 150 0
1996 51 195 182 166 140 123 80 64 40 20 38 64 59 113 134 164 178 193 53 0
2150 6 188 209 204 173 142 97 86 45 17 42 74 90 122 150 173 198 189 3 0
2304 0 59 212 190 167 143 91 81 39 9 42 74 69 119 141 153 182 45 0 0
2457 0 0 98 176 163 128 95 70 37 2 26 63 83 108 131 162 87 0 0 0
2611 0 0 0 89 144 132 83 75 33 6 16 57 68 108 127 77 0 0 0 0
2764 0 0 0 0 43 96 76 65 28 0 14 47 63 82 28 0 0 0 0 0
2918 0 0 0 0 0 3 20 38 18 0 7 20 18 1 0 0 0 0 0 0
3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9113 1.410 -0.013
Data within expected delta 0.90: 5759 1.186 -0.020
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 10142 1.081 -0.113
Data within expected delta 0.90: 6408 1.032 -0.122
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 26266 1.018 0.051
Data within expected delta 0.90: 16596 0.955 0.054
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 3603 1.092 0.001
Data within expected delta 0.90: 2277 1.082 0.004
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 2.4499 2.5281 2.6501 2.2562 2.1549
================================================================================
Summary data for Project: Unspecified Crystal: one4_2_E1 Dataset: Unspecified
Overall OuterShell
Low resolution limit 55.73 2.32
High resolution limit 2.20 2.20
Rmerge 0.041 0.217
Rmeas (within I+/I-) 0.055 0.295
Rmeas (all I+ & I-) 0.060 0.293
Rpim (within I+/I-) 0.036 0.197
Rpim (all I+ & I-) 0.029 0.144
Fractional partial bias -0.029 -0.123
Total number of observations 38654 5732
Total number unique 9625 1410
Mean((I)/sd(I)) 16.9 4.9
Completeness 99.2 100.0
Multiplicity 4.0 4.1
Anomalous completeness 98.4 98.9
Anomalous multiplicity 2.0 2.1
DelAnom correlation between half-sets 0.193 -0.009
Mid-Slope of Anom Normal Probability 1.186
================================================================================
Scala: ** Normal termination **
Times: User: 4.7s System: 0.3s Elapsed: 0:05