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### CCP4 6.0: Scala version 6.0 : ##
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User: wgscott Run date: 13/ 3/2006 Run time: 20:00:56
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_E2_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_E2
Unspecified
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
0.92007
* Number of Columns = 18
* Number of Reflections = 76481
* 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)
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.815 - 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_E2/Unspecified
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 0.920070 Cell: 50.035 69.356 60.124 90.000 111.792 90.000
* rms 0.000000 rms 0.011 0.011 0.000 0.000 0.000 0.000
Wavelength: 0.920070 Cell: 50.035 69.356 60.124 90.000 111.792 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: 55.8146 2.2000
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_E2/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 0.9683 1.0142 1.0927 1.1268 1.2413 1.1984 1.2275 1.2852 1.3245
1.3967 1.3239 1.2722 1.2565 1.1021 1.0942 1.2140 1.2793 1.4315 1.5506
1.5506 1.5657 1.6160 1.7933 1.9148 1.8994 2.0421 2.0503 1.9944 2.1312
2.1460 1.9165 1.8667 2.0348 2.1156 2.1234 1.6046 1.3250 1.3671 1.3916
1.3816
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.338E+06, restraint residual = 0.00 , total residual = 0.487E+06
Sum( w Del**2) / (m-n) = 11.75
2 eigenvalues filtered out, smallest = -0.451E-09, largest filtered = 0.169E-09 Damping factor = 0.000
28839 observations used from 7022 independent reflections
Whole reflections rejected (all observations):
2628 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 23.929 51.750 (parameter 37 K1.27.1 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.761E+05, restraint residual = 0.00 , total residual = 0.197E+06
Sum( w Del**2) / (m-n) = 3.251
2 eigenvalues filtered out, smallest = -0.729E-09, largest filtered = 0.444E-09 Damping factor = 0.000
23467 observations used from 5794 independent reflections
Whole reflections rejected (all observations):
2628 too weak
1228 outliers
3 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 2.507 6.065 (parameter 45 K1.35.1 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.756E+05, restraint residual = 0.00 , total residual = 0.197E+06
Sum( w Del**2) / (m-n) = 3.228
2 eigenvalues filtered out, smallest = -0.156E-09, largest filtered = 0.116E-09 Damping factor = 0.000
23460 observations used from 5793 independent reflections
Whole reflections rejected (all observations):
2628 too weak
1229 outliers
11 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 1.298 2.577 (parameter 45 K1.35.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.753E+05, restraint residual = 0.00 , total residual = 0.196E+06
Sum( w Del**2) / (m-n) = 3.221
2 eigenvalues filtered out, smallest = -0.399E-09, largest filtered = 0.378E-09 Damping factor = 0.000
23434 observations used from 5786 independent reflections
Whole reflections rejected (all observations):
2628 too weak
1236 outliers
10 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.353 0.925 (parameter 45 K1.35.1 )
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.754E+05, restraint residual = 0.00 , total residual = 0.196E+06
Sum( w Del**2) / (m-n) = 3.222
2 eigenvalues filtered out, smallest = 0.776E-10, largest filtered = 0.228E-09 Damping factor = 0.000
23441 observations used from 5788 independent reflections
Whole reflections rejected (all observations):
2628 too weak
1234 outliers
10 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.093 0.357 (parameter 4 B1.4 )
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.754E+05, restraint residual = 0.00 , total residual = 0.196E+06
Sum( w Del**2) / (m-n) = 3.223
2 eigenvalues filtered out, smallest = -0.588E-09, largest filtered = 0.235E-09 Damping factor = 0.000
23446 observations used from 5789 independent reflections
Whole reflections rejected (all observations):
2628 too weak
1233 outliers
10 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.056 0.228 (parameter 16 K1.6.1 )
=== 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: -0.941 -0.211 0.255 -1.673 -3.230 -2.391 -2.807 -1.110 -1.643 -1.892
Shift : 0.000 0.017 -0.004 0.009 0.006 0.016 -0.004 0.002 -0.002 0.011
New value: -0.941 -0.195 0.251 -1.665 -3.224 -2.375 -2.811 -1.109 -1.645 -1.881
Error : 0.142 0.133 0.132 0.136 0.137 0.141 0.131 0.120 0.127 0.150
Number : 3201 5820 6335 6068 6084 6342 6596 6670 5999 3228
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 0.905 0.929 0.886 0.898 0.897 0.892 0.854 0.901 0.864
Shift : 0.000 0.001 0.000 0.001 0.000 0.003 0.000 0.000 0.002 -0.001
New value: 1.000 0.906 0.929 0.888 0.898 0.899 0.892 0.854 0.903 0.862
Error : 0.017 0.013 0.013 0.011 0.012 0.012 0.012 0.011 0.012 0.011
Number : 951 1543 2052 2104 2096 2121 2121 2091 2002 2030
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: 0.878 0.872 0.861 0.870 0.877 0.861 0.910 0.935 0.943 0.988
Shift : 0.002 -0.001 0.001 0.000 0.001 -0.001 0.001 0.000 0.001 0.000
New value: 0.880 0.870 0.862 0.870 0.878 0.860 0.911 0.935 0.944 0.988
Error : 0.012 0.012 0.011 0.011 0.011 0.011 0.012 0.013 0.013 0.014
Number : 1965 1926 1901 1896 1875 1864 1870 1898 1947 1980
Parameter: K1.21.1 K1.22.1 K1.23.1 K1.24.1 K1.25.1 K1.26.1 K1.27.1 K1.28.1 K1.29.1 K1.30.1
Old value: 1.026 1.048 1.095 1.138 1.153 1.266 1.243 1.387 1.439 1.543
Shift : 0.001 0.001 0.000 0.001 -0.001 0.001 0.000 0.000 0.001 0.001
New value: 1.027 1.049 1.095 1.139 1.152 1.267 1.243 1.387 1.440 1.543
Error : 0.014 0.015 0.015 0.016 0.015 0.017 0.016 0.018 0.019 0.019
Number : 1975 1945 1975 2004 2051 2042 2106 2114 2139 2141
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: 1.684 1.717 1.748 1.913 1.759 2.304 1.838 1.027 1.451 1.074
Shift : 0.000 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.001
New value: 1.684 1.718 1.748 1.914 1.760 2.304 1.839 1.027 1.452 1.075
Error : 0.022 0.022 0.022 0.025 0.022 0.038 0.029 0.010 0.022 0.013
Number : 2189 2178 2182 2181 2134 2062 2057 2032 2095 1645
Parameter: K1.41.1
Old value: 1.330
Shift : 0.001
New value: 1.331
Error : 0.021
Number : 1024
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -0.9 -0.2 0.0 -1.6 -3.0 -2.5 -2.6 -1.3 -1.6 -1.9
B-factor: -0.9 -0.2 0.3 -1.7 -3.2 -2.4 -2.8 -1.1 -1.6 -1.9
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
0.973 0.929 0.915 0.898 0.896 0.898 0.885 0.872
1.000 0.906 0.929 0.888 0.898 0.899 0.892 0.854
(0.017) (0.013) (0.013) (0.011) (0.012) (0.012) (0.012) (0.011)
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
0.883 0.874 0.874 0.870 0.865 0.870 0.872 0.874
0.903 0.862 0.880 0.870 0.862 0.870 0.878 0.860
(0.012) (0.011) (0.012) (0.012) (0.011) (0.011) (0.011) (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
0.905 0.932 0.951 0.986 1.023 1.054 1.094 1.132
0.911 0.935 0.944 0.988 1.027 1.049 1.095 1.139
(0.012) (0.013) (0.013) (0.014) (0.014) (0.015) (0.015) (0.016)
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
1.172 1.236 1.276 1.364 1.449 1.547 1.659 1.717
1.152 1.267 1.243 1.387 1.440 1.543 1.684 1.718
(0.015) (0.017) (0.016) (0.018) (0.019) (0.019) (0.022) (0.022)
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
1.774 1.842 1.886 2.059 1.635 1.217 1.250 1.189
1.748 1.914 1.760 2.304 1.839 1.027 1.452 1.075
(0.022) (0.025) (0.022) (0.038) (0.029) (0.010) (0.022) (0.013)
Rotation 455.00 460.00 465.00 470.00 475.00 480.00 485.00 490.00
41
1.251
1.331
(0.021)
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 = 12744.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 10406 2.567 -0.289
Data within expected delta 0.90: 6576 2.380 -0.290
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 36790 2.387 0.014
Data within expected delta 0.90: 23246 2.217 0.023
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 2.3796 2.2165
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9151 1.103 -0.016
Data within expected delta 0.90: 5783 1.010 -0.016
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 1.010 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 11.738 maximum deviation from weighted mean of all other observations
Reflections measured twice: 11.738 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 15 182 4.992 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 161 4.515 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 181 5.079 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 2 4.575 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 163 4.695 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 1 4.527 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 180 5.031 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 163 5.783 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 157 5.601 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 176 5.908 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 166 4.931 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 150 4.978 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 148 4.903 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 165 5.051 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E2_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_E2
Unspecified
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
0.92007
* Number of Columns = 9
* Number of Reflections = 9692
* 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)
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.827 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Number of observations read : 76481
Number of unique reflections read : 9771
Number of observations output : 9692
Number of outliers rejected : 4
Number of observations rejected on Emax limit : 14
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 1
(observations outside resolution limits are omitted from the output file)
Numbers of observations (including parts of reflections) marked in the FLAG column
By default all flagged observations are rejected
Observations may be counted in more than one category
Flagged Accepted Maximum MaxAccepted
BGratio too large 0 0 1.900 1.900
PKratio too large 94 0 7.340 2.280
Negative < 5sigma 30 0
BG gradient too large 20 0 0.115 0.029
Profile-fitted overloads 232 0
Spots on edge 3163 0
Statistics below are accumulated from:- 9641 unique reflections, 38923 observations
(of which 10906 are fully recorded, 28017 are summed partials, 0 are scaled partials)
this excludes 23 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
2 partial sets with too many parts
1145 partial sets with total fraction too small
88 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 0.95 0.94 0.93 0.93 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.90 0.90 0.90 0.90
4.92 0.98 0.97 0.96 0.95 0.94 0.94 0.93 0.93 0.93 0.92 0.92 0.92 0.92 0.91 0.91 0.90 0.90 0.90
4.02 0.99 0.98 0.97 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.93 0.92 0.92 0.91 0.91 0.91 0.91 0.90
3.48 1.00 0.99 0.98 0.97 0.96 0.95 0.95 0.94 0.94 0.94 0.93 0.93 0.92 0.92 0.92 0.91 0.91 0.91
3.11 1.01 1.00 0.99 0.98 0.97 0.96 0.95 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.92 0.91 0.91 0.91
2.84 1.01 1.01 0.99 0.98 0.98 0.97 0.96 0.96 0.95 0.95 0.95 0.94 0.94 0.93 0.92 0.92 0.92 0.91
2.63 1.02 1.01 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.95 0.95 0.95 0.94 0.93 0.93 0.92 0.92 0.92
2.46 1.03 1.02 1.01 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.96 0.95 0.94 0.94 0.93 0.93 0.92 0.92
2.32 1.04 1.03 1.02 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.96 0.96 0.95 0.94 0.94 0.93 0.93 0.92
2.20 1.05 1.04 1.03 1.01 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.96 0.95 0.95 0.94 0.94 0.93 0.93
Overall 1.02 1.01 1.00 0.99 0.98 0.97 0.96 0.96 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.92 0.92 0.92
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
6.96 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.89 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
4.92 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.89 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
4.02 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
3.48 0.91 0.91 0.91 0.91 0.90 0.90 0.90 0.90 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
3.11 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
2.84 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
2.63 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.89 0.89 0.89 0.88 0.88 0.87 0.87 0.87
2.46 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.90 0.89 0.88 0.88 0.88 0.87 0.87 0.87
2.32 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.87 0.87 0.87
2.20 0.92 0.92 0.92 0.92 0.92 0.92 0.91 0.91 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.87 0.87 0.87
Overall 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.87 0.87 0.87
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
6.96 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.87 0.87 0.87 0.87 0.87 0.88 0.88 0.88 0.88
4.92 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88
4.02 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88
3.48 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.87 0.87 0.88 0.88 0.88 0.88 0.89 0.89 0.89
3.11 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.87 0.88 0.88 0.88 0.88 0.89 0.89 0.89 0.89
2.84 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.90 0.90
2.63 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.90 0.90 0.90
2.46 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.89 0.90 0.90 0.91
2.32 0.87 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.90 0.90 0.91 0.91
2.20 0.87 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.90 0.91 0.91 0.92
Overall 0.87 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.89 0.90 0.90
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
6.96 0.88 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.88 0.87 0.88 0.87 0.88 0.88 0.88 0.88 0.88 0.88
4.92 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.88 0.89 0.89 0.89 0.89 0.89 0.89 0.90 0.90 0.90 0.90
4.02 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.90 0.90 0.90 0.90 0.91 0.91 0.91 0.91 0.92 0.92 0.92
3.48 0.89 0.89 0.89 0.89 0.90 0.90 0.90 0.91 0.91 0.91 0.92 0.92 0.93 0.93 0.93 0.93 0.93 0.93
3.11 0.90 0.90 0.90 0.90 0.91 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.94 0.94 0.95 0.95 0.95 0.96
2.84 0.90 0.90 0.91 0.91 0.91 0.92 0.92 0.93 0.93 0.94 0.94 0.95 0.96 0.96 0.96 0.97 0.97 0.97
2.63 0.91 0.91 0.92 0.92 0.92 0.93 0.93 0.94 0.95 0.95 0.96 0.97 0.97 0.98 0.98 0.99 0.99 1.00
2.46 0.91 0.92 0.92 0.93 0.93 0.94 0.94 0.95 0.96 0.97 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.01
2.32 0.92 0.93 0.93 0.94 0.94 0.95 0.95 0.96 0.97 0.98 0.99 1.00 1.00 1.01 1.02 1.02 1.03 1.03
2.20 0.92 0.93 0.94 0.94 0.95 0.96 0.97 0.97 0.99 1.00 1.00 1.02 1.02 1.03 1.04 1.04 1.05 1.06
Overall 0.91 0.91 0.91 0.91 0.92 0.93 0.93 0.93 0.94 0.95 0.95 0.97 0.96 0.97 0.97 0.98 0.98 0.99
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
6.96 0.89 0.88 0.89 0.89 0.90 0.90 0.91 0.92 0.92 0.93 0.94 0.94 0.95 0.95 0.95 0.96 0.96 0.97
4.92 0.90 0.90 0.90 0.91 0.92 0.92 0.93 0.94 0.95 0.95 0.96 0.97 0.98 0.97 0.98 0.99 0.98 0.99
4.02 0.92 0.92 0.92 0.93 0.94 0.95 0.96 0.97 0.97 0.98 0.99 1.00 1.00 1.00 1.01 1.02 1.02 1.03
3.48 0.94 0.94 0.95 0.95 0.96 0.97 0.98 0.99 1.00 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.06
3.11 0.96 0.96 0.97 0.98 0.98 1.00 1.00 1.02 1.03 1.03 1.05 1.06 1.06 1.07 1.08 1.08 1.08 1.09
2.84 0.98 0.99 0.99 1.00 1.01 1.02 1.03 1.04 1.05 1.07 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.12
2.63 1.00 1.01 1.01 1.02 1.03 1.05 1.06 1.07 1.08 1.10 1.11 1.12 1.13 1.13 1.14 1.14 1.16 1.16
2.46 1.03 1.03 1.04 1.04 1.05 1.07 1.09 1.10 1.11 1.13 1.14 1.15 1.16 1.17 1.17 1.18 1.19 1.20
2.32 1.05 1.05 1.06 1.07 1.08 1.10 1.11 1.13 1.14 1.16 1.17 1.18 1.20 1.20 1.21 1.22 1.23 1.23
2.20 1.07 1.08 1.09 1.10 1.11 1.13 1.14 1.16 1.17 1.19 1.21 1.22 1.23 1.24 1.25 1.26 1.27 1.27
Overall 1.00 1.00 1.01 1.01 1.03 1.03 1.05 1.06 1.08 1.08 1.09 1.11 1.11 1.12 1.13 1.13 1.14 1.14
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
6.96 0.97 0.98 0.98 1.00 1.00 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.06 1.06 1.07 1.07 1.08 1.09
4.92 1.00 1.01 1.01 1.02 1.03 1.04 1.05 1.05 1.06 1.07 1.08 1.08 1.08 1.09 1.10 1.10 1.11 1.12
4.02 1.03 1.04 1.04 1.05 1.06 1.07 1.08 1.09 1.09 1.10 1.10 1.11 1.12 1.12 1.13 1.13 1.14 1.15
3.48 1.06 1.07 1.08 1.09 1.10 1.10 1.11 1.12 1.12 1.13 1.13 1.14 1.15 1.15 1.16 1.16 1.17 1.18
3.11 1.10 1.10 1.11 1.12 1.13 1.13 1.15 1.15 1.16 1.16 1.17 1.17 1.18 1.18 1.19 1.19 1.20 1.20
2.84 1.13 1.14 1.15 1.15 1.16 1.17 1.18 1.18 1.19 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.23 1.24
2.63 1.16 1.17 1.18 1.19 1.21 1.21 1.21 1.22 1.23 1.23 1.23 1.24 1.25 1.25 1.25 1.26 1.27 1.28
2.46 1.20 1.21 1.22 1.23 1.24 1.24 1.26 1.25 1.27 1.27 1.27 1.28 1.28 1.28 1.29 1.29 1.30 1.31
2.32 1.24 1.25 1.26 1.27 1.28 1.28 1.29 1.30 1.30 1.30 1.31 1.32 1.32 1.32 1.33 1.33 1.34 1.34
2.20 1.28 1.28 1.30 1.31 1.32 1.33 1.33 1.34 1.34 1.35 1.35 1.35 1.36 1.36 1.36 1.37 1.37 1.38
Overall 1.15 1.17 1.16 1.18 1.19 1.19 1.20 1.21 1.22 1.21 1.22 1.23 1.23 1.24 1.25 1.25 1.25 1.27
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
6.96 1.10 1.11 1.12 1.12 1.13 1.15 1.15 1.15 1.16 1.17 1.18 1.19 1.19 1.21 1.23 1.24 1.25 1.27
4.92 1.13 1.13 1.15 1.15 1.16 1.17 1.18 1.18 1.19 1.20 1.21 1.22 1.23 1.24 1.25 1.27 1.28 1.29
4.02 1.16 1.16 1.17 1.18 1.19 1.20 1.21 1.21 1.22 1.23 1.24 1.25 1.26 1.27 1.29 1.31 1.32 1.33
3.48 1.19 1.19 1.20 1.21 1.22 1.23 1.24 1.25 1.25 1.26 1.27 1.28 1.29 1.31 1.32 1.34 1.36 1.36
3.11 1.22 1.23 1.24 1.24 1.25 1.26 1.27 1.28 1.28 1.30 1.30 1.32 1.33 1.34 1.36 1.38 1.39 1.40
2.84 1.25 1.26 1.27 1.28 1.28 1.29 1.30 1.31 1.31 1.33 1.34 1.35 1.36 1.38 1.39 1.41 1.43 1.44
2.63 1.28 1.29 1.30 1.31 1.32 1.32 1.34 1.34 1.35 1.36 1.38 1.38 1.40 1.42 1.43 1.45 1.47 1.48
2.46 1.32 1.33 1.34 1.34 1.36 1.36 1.37 1.38 1.39 1.40 1.41 1.42 1.44 1.46 1.47 1.49 1.52 1.52
2.32 1.35 1.36 1.37 1.38 1.39 1.40 1.41 1.41 1.42 1.43 1.45 1.46 1.47 1.50 1.51 1.54 1.56 1.56
2.20 1.39 1.40 1.40 1.42 1.43 1.44 1.44 1.45 1.46 1.47 1.48 1.50 1.51 1.54 1.55 1.57 1.60 1.61
Overall 1.27 1.28 1.29 1.31 1.30 1.30 1.33 1.33 1.35 1.35 1.36 1.37 1.39 1.41 1.42 1.45 1.45 1.46
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
6.96 1.27 1.28 1.29 1.30 1.30 1.32 1.33 1.36 1.37 1.39 1.42 1.42 1.45 1.47 1.48 1.50 1.52 1.54
4.92 1.30 1.31 1.32 1.32 1.34 1.35 1.37 1.39 1.41 1.43 1.45 1.47 1.48 1.50 1.51 1.52 1.54 1.57
4.02 1.34 1.34 1.35 1.36 1.37 1.39 1.41 1.42 1.46 1.47 1.48 1.50 1.51 1.54 1.54 1.56 1.58 1.61
3.48 1.38 1.39 1.39 1.40 1.41 1.43 1.45 1.47 1.48 1.50 1.52 1.55 1.55 1.57 1.58 1.59 1.61 1.63
3.11 1.41 1.43 1.43 1.44 1.45 1.47 1.48 1.51 1.53 1.54 1.56 1.58 1.59 1.61 1.62 1.63 1.65 1.67
2.84 1.45 1.46 1.47 1.48 1.49 1.51 1.52 1.55 1.56 1.58 1.60 1.62 1.63 1.64 1.66 1.67 1.68 1.70
2.63 1.50 1.50 1.51 1.52 1.53 1.54 1.57 1.59 1.61 1.62 1.64 1.66 1.67 1.69 1.69 1.71 1.72 1.73
2.46 1.54 1.55 1.55 1.56 1.57 1.59 1.61 1.63 1.65 1.67 1.69 1.70 1.71 1.73 1.74 1.74 1.76 1.78
2.32 1.58 1.59 1.60 1.60 1.62 1.63 1.65 1.67 1.69 1.72 1.73 1.75 1.76 1.77 1.77 1.78 1.80 1.81
2.20 1.62 1.64 1.65 1.65 1.66 1.68 1.70 1.72 1.74 1.76 1.77 1.79 1.80 1.81 1.82 1.82 1.84 1.84
Overall 1.48 1.50 1.49 1.51 1.51 1.54 1.54 1.58 1.60 1.60 1.62 1.65 1.66 1.67 1.68 1.69 1.71 1.72
Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
dmax
6.96 1.56 1.57 1.61 1.62 1.64 1.67 1.69 1.70 1.71 1.72 1.73 1.73 1.75 1.75 1.77 1.78 1.80 1.81
4.92 1.59 1.61 1.63 1.65 1.67 1.69 1.71 1.72 1.73 1.74 1.75 1.76 1.77 1.78 1.78 1.81 1.82 1.84
4.02 1.62 1.64 1.66 1.68 1.70 1.72 1.74 1.74 1.76 1.77 1.78 1.78 1.79 1.80 1.81 1.83 1.84 1.86
3.48 1.65 1.66 1.69 1.71 1.73 1.75 1.76 1.78 1.78 1.79 1.80 1.81 1.82 1.82 1.84 1.85 1.87 1.89
3.11 1.68 1.70 1.72 1.74 1.76 1.78 1.79 1.80 1.81 1.82 1.83 1.83 1.84 1.85 1.86 1.88 1.89 1.91
2.84 1.72 1.73 1.75 1.77 1.79 1.81 1.82 1.83 1.84 1.85 1.85 1.86 1.86 1.87 1.89 1.90 1.92 1.93
2.63 1.75 1.77 1.78 1.81 1.82 1.84 1.85 1.86 1.87 1.88 1.88 1.88 1.89 1.90 1.91 1.93 1.94 1.96
2.46 1.79 1.80 1.82 1.84 1.85 1.87 1.88 1.89 1.89 1.90 1.91 1.91 1.92 1.93 1.94 1.95 1.97 1.98
2.32 1.83 1.84 1.85 1.87 1.88 1.90 1.91 1.92 1.92 1.93 1.93 1.94 1.94 1.96 1.96 1.98 1.99 2.01
2.20 1.86 1.87 1.89 1.90 1.92 1.93 1.94 1.95 1.95 1.96 1.96 1.96 1.97 1.98 1.99 2.01 2.02 2.04
Overall 1.74 1.75 1.77 1.79 1.81 1.83 1.84 1.85 1.86 1.86 1.87 1.88 1.87 1.89 1.90 1.92 1.93 1.95
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
6.96 1.83 1.85 1.86 1.86 1.86 1.87 1.87 1.90 1.93 1.96 1.99 2.03 2.08 2.08 2.04 1.94 1.83 1.74
4.92 1.85 1.87 1.89 1.88 1.88 1.89 1.90 1.92 1.94 1.98 2.03 2.07 2.11 2.12 2.07 1.97 1.86 1.74
4.02 1.88 1.89 1.91 1.91 1.91 1.92 1.93 1.95 1.97 2.02 2.07 2.10 2.14 2.15 2.09 2.00 1.90 1.78
3.48 1.90 1.92 1.93 1.94 1.94 1.95 1.96 1.98 2.00 2.04 2.09 2.14 2.17 2.18 2.13 2.03 1.92 1.82
3.11 1.93 1.95 1.96 1.96 1.97 1.97 1.99 2.00 2.03 2.08 2.12 2.17 2.20 2.22 2.16 2.05 1.94 1.85
2.84 1.95 1.97 1.98 1.99 1.99 2.00 2.02 2.03 2.07 2.11 2.16 2.20 2.24 2.25 2.20 2.09 1.99 1.86
2.63 1.98 2.00 2.01 2.02 2.02 2.03 2.04 2.07 2.10 2.14 2.19 2.24 2.28 2.29 2.24 2.13 2.01 1.89
2.46 2.00 2.03 2.04 2.04 2.05 2.06 2.07 2.10 2.13 2.18 2.22 2.27 2.31 2.33 2.27 2.16 2.05 1.93
2.32 2.03 2.05 2.07 2.08 2.08 2.09 2.11 2.13 2.17 2.21 2.27 2.31 2.35 2.37 2.30 2.21 2.10 1.96
2.20 2.06 2.08 2.10 2.10 2.11 2.12 2.14 2.16 2.21 2.24 2.30 2.35 2.39 2.41 2.34 2.24 2.12 1.99
Overall 1.97 1.99 2.00 2.01 2.01 2.03 2.03 2.05 2.09 2.12 2.18 2.23 2.26 2.27 2.23 2.10 2.01 1.89
Rotation 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
dmax
6.96 1.58 1.49 1.38 1.30 1.24 1.23 1.23 1.24 1.25 1.26 1.26 1.26 1.24 1.22 1.21 1.20 1.21 1.21
4.92 1.63 1.50 1.39 1.32 1.26 1.25 1.24 1.25 1.27 1.28 1.29 1.28 1.26 1.25 1.23 1.22 1.23 1.24
4.02 1.64 1.54 1.42 1.35 1.29 1.27 1.26 1.28 1.29 1.30 1.31 1.30 1.29 1.27 1.25 1.24 1.25 1.26
3.48 1.66 1.56 1.44 1.37 1.31 1.29 1.29 1.30 1.31 1.33 1.33 1.32 1.31 1.29 1.28 1.27 1.27 1.29
3.11 1.71 1.58 1.47 1.39 1.33 1.31 1.31 1.32 1.34 1.35 1.36 1.35 1.33 1.32 1.30 1.29 1.29 1.31
2.84 1.73 1.60 1.49 1.42 1.36 1.33 1.34 1.34 1.36 1.38 1.38 1.38 1.36 1.34 1.32 1.32 1.32 1.34
2.63 1.77 1.64 1.52 1.43 1.38 1.36 1.36 1.38 1.38 1.40 1.41 1.40 1.38 1.36 1.35 1.34 1.35 1.36
2.46 1.80 1.66 1.55 1.46 1.40 1.38 1.38 1.40 1.41 1.43 1.43 1.43 1.41 1.39 1.38 1.37 1.37 1.39
2.32 1.81 1.68 1.59 1.48 1.43 1.41 1.41 1.42 1.44 1.45 1.46 1.45 1.44 1.41 1.40 1.39 1.40 1.41
2.20 1.85 1.72 1.61 1.51 1.45 1.43 1.43 1.45 1.47 1.48 1.49 1.48 1.46 1.44 1.43 1.42 1.43 1.44
Overall 1.74 1.63 1.51 1.43 1.38 1.35 1.34 1.36 1.38 1.39 1.41 1.39 1.38 1.35 1.34 1.33 1.33 1.35
Rotation 199 200
dmax
6.96 1.23 1.25
4.92 1.26 1.27
4.02 1.28 1.30
3.48 1.30 1.33
3.11 1.33 1.35
2.84 1.35 1.37
2.63 1.38 1.40
2.46 1.41 1.43
2.32 1.44 1.46
2.20 1.46 1.48
Overall 1.37 1.39
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 -1.581 1.2992 1.1679 38974 4
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 9171.3 1146.3 10404 26379 1296.8 7.07 0.053 38923 4 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: 0.045 0.045 0.045 0.033 9149 9137. 1146.3 8.0 703. 16.6 36783 8999 426 -0.031 17919
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 0.045 0.045 0.033 9149 9137. 1146.3 8.0 702.8 36783 8999 426 -0.031 17919 -277.5
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 38974 9692 434 99.3 99.3 4.0 98.3 98.3 2.1 0.060 0.061 0.045 0.040 0.030 0.063 0.070
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 2.37957 0.00000 0.02000 2.21650 0.00000 0.02000
TOTALS:
0 -318. 577519. 27631. 10404 -0.13 1.11 22485. 26379 0.06 1.03
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial
Fully_recordeds Partially_recordeds
In the following analyses,
Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2]
Chi**2 analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Chi**2 (ie relative discrepancy **2)
Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 0 7 13 28 0 15 10 14 20 0 0 0 0 0 0
307 0 0 0 0 8 11 9 11 16 0 19 10 9 12 10 0 0 0 0 0
460 0 0 0 10 9 9 12 14 16 10 11 9 15 11 8 7 0 0 0 0
614 0 0 9 8 12 16 13 17 32 33 13 14 16 11 11 9 8 0 0 0
768 0 10 9 10 11 12 16 17 18 17 16 12 9 11 12 8 9 7 0 0
921 2 7 9 11 15 10 17 16 12 12 14 9 12 9 11 9 8 7 5 0
1075 6 7 10 14 12 13 30 20 12 11 9 15 21 10 7 10 9 9 8 0
1228 9 9 10 16 12 14 11 14 11 10 7 14 14 10 9 12 10 10 10 0
1382 9 10 12 10 11 13 10 12 8 36 17 11 11 10 11 12 13 11 12 0
1536 8 8 10 11 12 15 15 10 13 14 10 13 13 14 12 10 11 10 8 0
1689 12 9 7 11 9 13 16 16 20 25 18 10 13 11 11 11 10 9 9 0
1843 8 8 8 10 11 11 16 11 14 10 18 15 19 11 11 16 8 8 9 0
1996 9 8 11 16 10 12 27 13 13 10 6 18 21 14 13 11 10 9 7 0
2150 5 11 11 13 12 12 14 11 16 9 12 15 16 12 10 8 9 11 2 0
2304 0 11 10 13 12 14 14 16 12 14 16 18 11 11 12 8 8 8 0 0
2457 0 0 11 12 13 13 18 17 10 18 13 17 12 11 11 11 12 0 0 0
2611 0 0 0 9 9 11 9 11 12 0 10 10 14 7 10 8 9 0 0 0
2764 0 0 0 0 8 9 17 15 14 0 17 12 11 13 5 0 0 0 0 0
2918 0 0 0 0 0 5 12 14 9 0 11 11 15 0 0 0 0 0 0 0
3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Chi analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Mn(Chi) (ie signed relative discrepancy)
Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 0 -2 -2 -12 0 2 -3 0 2 0 0 0 0 0 0
307 0 0 0 0 2 -2 -2 -4 -8 0 1 -1 1 3 3 0 0 0 0 0
460 0 0 1 1 0 -1 -2 -2 -6 1 0 -1 2 1 1 1 0 0 0 0
614 0 0 1 -1 -2 -4 -3 -7 -13 -14 -2 -4 -4 -1 -1 -1 3 0 0 0
768 0 1 0 1 0 -1 -1 -3 -2 -2 3 -2 -3 -1 0 0 1 0 0 0
921 3 2 2 1 2 0 -5 -3 -2 3 4 0 -4 -1 -1 -2 0 0 4 0
1075 0 2 2 2 2 -3 -11 -7 -4 -5 -2 -4 -8 -5 -2 -2 0 1 2 0
1228 0 1 4 3 4 2 -2 2 4 2 1 -2 -3 -1 0 0 1 2 1 0
1382 -1 2 4 4 4 4 3 1 -1 2 0 -3 -1 1 1 1 3 1 1 0
1536 -2 0 2 2 5 4 0 1 -1 -2 -1 -3 -1 0 2 2 0 1 0 0
1689 -3 1 0 1 3 5 4 1 4 6 -2 2 -1 0 1 3 2 -1 -1 0
1843 -1 -2 0 0 0 0 0 1 2 0 4 0 -7 1 0 1 0 -1 -1 0
1996 0 -2 -2 -4 -3 -5 -10 1 4 -2 0 -6 -9 -4 -1 0 0 0 0 0
2150 -6 -1 -3 -4 -4 -5 -7 1 6 0 2 2 -3 2 2 -2 1 1 3 0
2304 0 -1 -1 -3 -3 -4 -6 0 4 -5 -2 4 0 2 3 1 2 1 0 0
2457 0 0 0 -2 -1 -2 -2 -1 -2 -13 -6 2 2 2 3 2 3 0 0 0
2611 0 0 0 1 1 1 1 1 -1 0 0 4 6 2 4 4 -9 0 0 0
2764 0 0 0 0 1 1 0 -1 -6 0 -1 6 3 5 0 0 0 0 0 0
2918 0 0 0 0 0 6 -1 -3 -3 0 -1 1 -1 -2 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 25 42 24 0 20 40 19 2 0 0 0 0 0 0
307 0 0 0 0 37 105 78 69 39 0 30 69 73 106 47 0 0 0 0 0
460 0 0 1 90 149 133 81 76 37 3 36 67 87 132 151 90 0 0 0 0
614 0 0 102 181 151 130 93 79 42 5 39 79 94 131 162 182 99 0 0 0
768 0 62 202 177 156 134 90 91 43 14 39 82 93 140 174 199 216 69 0 0
921 7 191 210 188 171 134 98 87 48 16 50 83 100 145 170 201 213 191 4 0
1075 56 194 176 164 139 126 70 64 40 18 43 68 80 120 147 172 193 195 56 0
1228 165 246 225 202 176 154 95 74 56 23 51 82 104 159 181 198 228 245 158 0
1382 208 254 229 206 175 164 104 84 47 16 50 86 98 155 190 202 231 251 218 0
1536 481 494 472 420 368 290 190 181 66 10 70 179 195 289 371 424 475 495 486 0
1689 220 250 232 198 182 157 98 86 49 18 45 85 101 162 179 203 233 254 207 0
1843 164 246 225 198 174 155 102 78 49 24 56 70 99 156 176 203 229 245 159 0
1996 57 196 188 169 149 125 80 66 40 19 39 64 62 114 130 169 182 195 58 0
2150 9 191 208 202 171 143 98 83 46 18 43 76 89 124 153 172 203 193 4 0
2304 0 69 209 189 168 142 88 83 42 13 41 74 74 120 143 154 181 48 0 0
2457 0 0 103 177 163 127 95 76 36 1 33 62 81 109 131 164 92 0 0 0
2611 0 0 0 92 143 132 83 75 35 2 24 53 68 107 127 80 1 0 0 0
2764 0 0 0 0 49 101 77 66 31 0 18 45 63 83 31 0 0 0 0 0
2918 0 0 0 0 0 3 22 36 18 0 12 20 20 1 0 0 0 0 0 0
3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9149 1.226 -0.010
Data within expected delta 0.90: 5781 1.105 -0.014
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 10405 1.106 -0.129
Data within expected delta 0.90: 6575 1.028 -0.127
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 26382 1.032 0.058
Data within expected delta 0.90: 16670 0.960 0.061
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 3676 1.138 0.001
Data within expected delta 0.90: 2322 1.069 0.001
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 2.3796 2.4457 2.5438 2.2165 2.1275
================================================================================
Summary data for Project: Unspecified Crystal: one4_2_E2 Dataset: Unspecified
Overall OuterShell
Low resolution limit 55.81 2.32
High resolution limit 2.20 2.20
Rmerge 0.045 0.241
Rmeas (within I+/I-) 0.060 0.325
Rmeas (all I+ & I-) 0.061 0.330
Rpim (within I+/I-) 0.040 0.217
Rpim (all I+ & I-) 0.030 0.162
Fractional partial bias -0.031 -0.147
Total number of observations 38974 5742
Total number unique 9692 1418
Mean((I)/sd(I)) 16.6 4.5
Completeness 99.3 99.8
Multiplicity 4.0 4.0
Anomalous completeness 98.3 97.9
Anomalous multiplicity 2.1 2.1
DelAnom correlation between half-sets 0.082 0.024
Mid-Slope of Anom Normal Probability 1.105
================================================================================
Scala: ** Normal termination **
Times: User: 4.8s System: 0.3s Elapsed: 0:06