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### CCP4 5.99: Scala version 5.99 : ##
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User: ccd Run date: 8/ 7/2006 Run time: 23:10:20
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: 3.2.17 *
* Date : 23/9/2005 *
* *
* 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: tryp_11_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
Unspecified
Unspecified
54.3831 58.2761 66.6776 90.0000 90.0000 90.0000
0.97940
* Number of Columns = 18
* Number of Reflections = 204775
* Missing value set to NaN in input mtz file
* Number of Batches = 135
* 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)
54.3831 58.2761 66.6776 90.0000 90.0000 90.0000
* Resolution Range :
0.00118 0.51824 ( 29.136 - 1.389 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P212121' (number 19)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/ccd/ccp4_v6/ccp4-5.99.5/lib/data/syminfo.lib
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/ccd/ccp4_v6/ccp4-5.99.5/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
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/ccd/ccp4_v6/ccp4-5.99.5/lib/data/syminfo.lib
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/ccd/ccp4_v6/ccp4-5.99.5/lib/data/syminfo.lib
Data line--- run 1 batch 1 to 999
Data line--- cycles 8
Comment line--- #sdcorr 1.5 0.03
Comment line--- #output polish unmerged
Comment line--- #
Comment line--- #scales batch
Comment line--- #scales rotation spacing 2 bfactor on secondary 6
Data line--- scales batch bfactor on secondary 6
Data line--- intensities integrated
Data line--- resolution 30 1.49
Data line--- reject merge 5
Comment line--- #anomalous on
Data line--- partials test 0.9 1.2 maxwidth 6
Input keyworded commands (click for documentation):
RUN
1 batch 1 to 999
CYCLES
8
SCALES
batch bfactor on secondary 6
INTENSITIES
integrated
RESOLUTION
30 1.49
REJECT
merge 5
PARTIALS
test 0.9 1.2 maxwidth 6
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
===== Dataset: Unspecified/Unspecified/Unspecified
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 0.979400 Cell: 54.383 58.276 66.678 90.000 90.000 90.000
* rms 0.000000 rms 0.000 0.000 0.017 0.000 0.000 0.000
Wavelength: 0.979400 Cell: 54.383 58.276 66.678 90.000 90.000 90.000
INTEGRATED intensities will be used
Fully-recorded and summed partial reflections will be used in scaling
Summed partials will be checked for consistent MPART flags
Summed partials must contain not more than 6 parts
Summed partials accepted for scaling if total fraction lies between 0.900 and 1.200
Partials with missing parts in the middle will be rejected
Overall resolution limits: 29.1358 1.4900
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 |--
Reflections measured 3 or more times: 5.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 5.000 maximum deviation from weighted mean
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/Unspecified/Unspecified
Relative B-factor for each of 135 batches
Scales:
Along rotation axis: scales for each of 135 batches
No variation of scale with detector coordinate
Spherical harmonic correction on SECONDARY beam direction in camera frame, l-order 6 non-centrosymmetric
===========================================
SURFACE parameters will be TIED to zero (ie restrained to a spherical correction)
with a standard deviation of 0.0010, number of ties = 48
Working array size = 321
Each rotation range is one batch
Initial scales for run 1
1.0000 0.9099 0.9272 0.9078 0.9313 1.1058 1.0523 0.9486 0.9415 0.9656
0.9868 1.0334 0.8806 0.9926 0.9094 0.9325 1.0467 0.8319 0.8728 0.8579
0.8756 0.8874 0.8359 0.7964 0.7900 0.8201 0.7701 0.8987 0.8348 0.8288
1.0124 0.8470 0.8586 0.8680 0.9540 0.8787 0.8980 0.9843 0.9349 0.8779
0.8318 0.8356 0.7383 0.8620 0.8349 0.9138 0.8578 0.8765 0.8707 0.8719
0.8400 0.8085 0.8522 0.8699 0.9282 0.8320 0.8611 0.9150 0.8927 0.9449
0.8234 0.8670 0.9036 0.9364 0.8969 0.8847 0.8263 0.7580 0.8608 0.8839
0.8252 0.8620 0.9124 0.9488 0.9329 0.8934 0.9285 1.0105 0.8803 0.9035
0.8528 0.9935 0.9940 0.8978 0.8620 0.8792 1.1244 0.9978 0.9816 0.8766
0.9373 0.9285 0.9367 1.0296 1.0160 0.9361 1.0705 0.9393 0.9399 0.9950
0.9838 1.0058 0.9602 0.8964 0.9746 0.9591 1.0635 1.0145 0.9823 0.8367
0.9129 0.9751 1.0867 1.0363 1.0299 1.0266 1.0605 0.9537 1.1057 1.0178
0.9896 0.9810 1.1883 1.0885 0.9922 0.9632 1.1167 1.1651 1.1711 1.0247
0.8908 1.0095 1.1588 0.9797 1.0954
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.423E+06, restraint residual = 0.00 , total residual = 0.897E+06
Sum( w Del**2) / (m-n) = 3.559
2 eigenvalues filtered out, smallest = 0.125E-03, largest filtered = 0.192E-02 Damping factor = 0.000
119143 observations used from 21918 independent reflections
Whole reflections rejected (all observations):
4466 too weak
0 outliers
Observations rejected:
4292 resolution
B-factors normalised on point 118 in run 1
Mean and maximum shift/sd : 5.839 29.229 (parameter 203 K1.68.1 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.150E+06, restraint residual = 0.746E+09, total residual = 0.620E+06
Sum( w Del**2) / (m-n) = 1.269
2 eigenvalues filtered out, smallest = 0.339E-04, largest filtered = 0.288E-03 Damping factor = 0.000
118222 observations used from 21714 independent reflections
Whole reflections rejected (all observations):
4455 too weak
215 outliers
Observations rejected:
4292 resolution
B-factors normalised on point 118 in run 1
Mean and maximum shift/sd : 0.975 4.380 (parameter 206 K1.71.1 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.149E+06, restraint residual = 0.558E+09, total residual = 0.619E+06
Sum( w Del**2) / (m-n) = 1.261
2 eigenvalues filtered out, smallest = 0.323E-04, largest filtered = 0.273E-03 Damping factor = 0.000
118161 observations used from 21700 independent reflections
Whole reflections rejected (all observations):
4456 too weak
228 outliers
Observations rejected:
4292 resolution
B-factors normalised on point 118 in run 1
Mean and maximum shift/sd : 0.070 0.660 (parameter 173 K1.38.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.149E+06, restraint residual = 0.550E+09, total residual = 0.619E+06
Sum( w Del**2) / (m-n) = 1.260
2 eigenvalues filtered out, smallest = 0.323E-04, largest filtered = 0.272E-03 Damping factor = 0.000
118155 observations used from 21699 independent reflections
Whole reflections rejected (all observations):
4456 too weak
229 outliers
Observations rejected:
4292 resolution
B-factors normalised on point 118 in run 1
Mean and maximum shift/sd : 0.010 0.268 (parameter 60 B1.60 )
=== 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: -0.277 -0.278 -0.359 -0.360 -0.269 -0.387 -0.372 -0.300 -0.288 -0.357
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.277 -0.278 -0.359 -0.360 -0.269 -0.387 -0.373 -0.300 -0.288 -0.357
Error : 0.042 0.041 0.041 0.041 0.040 0.041 0.040 0.041 0.040 0.040
Number : 943 1159 1170 1128 1158 1121 1145 1133 1119 1131
Parameter: B1.11 B1.12 B1.13 B1.14 B1.15 B1.16 B1.17 B1.18 B1.19 B1.20
Old value: -0.270 -0.375 -0.270 -0.303 -0.292 -0.274 -0.296 -0.289 -0.212 -0.241
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.270 -0.375 -0.270 -0.303 -0.292 -0.274 -0.296 -0.289 -0.212 -0.242
Error : 0.040 0.039 0.042 0.039 0.038 0.038 0.040 0.041 0.039 0.040
Number : 1130 1178 1113 1122 1143 1157 1143 1113 1199 1105
Parameter: B1.21 B1.22 B1.23 B1.24 B1.25 B1.26 B1.27 B1.28 B1.29 B1.30
Old value: -0.272 -0.211 -0.184 -0.179 -0.255 -0.209 -0.209 -0.152 -0.227 -0.156
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.272 -0.211 -0.185 -0.179 -0.255 -0.209 -0.209 -0.153 -0.227 -0.157
Error : 0.040 0.040 0.040 0.040 0.040 0.042 0.039 0.041 0.040 0.038
Number : 1181 1147 1177 1168 1162 1149 1232 1138 1145 1169
Parameter: B1.31 B1.32 B1.33 B1.34 B1.35 B1.36 B1.37 B1.38 B1.39 B1.40
Old value: -0.275 -0.411 -0.344 -0.302 -0.287 -0.351 -0.256 -0.281 -0.331 -0.220
Shift : -0.001 0.000 -0.001 -0.002 -0.001 0.000 0.000 0.000 0.000 0.000
New value: -0.276 -0.411 -0.345 -0.304 -0.288 -0.351 -0.256 -0.281 -0.332 -0.220
Error : 0.042 0.041 0.040 0.041 0.041 0.041 0.040 0.046 0.042 0.043
Number : 1142 1178 1209 1155 1194 1190 1166 1162 1177 1196
Parameter: B1.41 B1.42 B1.43 B1.44 B1.45 B1.46 B1.47 B1.48 B1.49 B1.50
Old value: -0.255 -0.274 -0.244 -0.320 -0.234 -0.318 -0.324 -0.370 -0.392 -0.320
Shift : 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.007
New value: -0.255 -0.274 -0.244 -0.320 -0.233 -0.318 -0.324 -0.369 -0.392 -0.312
Error : 0.042 0.041 0.041 0.041 0.042 0.041 0.043 0.042 0.042 0.041
Number : 1195 1214 1233 1247 1180 1222 1226 1230 1202 1271
Parameter: B1.51 B1.52 B1.53 B1.54 B1.55 B1.56 B1.57 B1.58 B1.59 B1.60
Old value: -0.374 -0.345 -0.364 -0.336 -0.429 -0.416 -0.504 -0.457 -0.463 -0.417
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.011
New value: -0.375 -0.345 -0.364 -0.336 -0.430 -0.416 -0.504 -0.457 -0.463 -0.428
Error : 0.040 0.041 0.042 0.042 0.042 0.043 0.042 0.041 0.043 0.043
Number : 1262 1227 1192 1195 1232 1183 1190 1189 1189 1168
Parameter: B1.61 B1.62 B1.63 B1.64 B1.65 B1.66 B1.67 B1.68 B1.69 B1.70
Old value: -0.260 -0.189 -0.192 -0.189 -0.218 -0.226 -0.197 -0.196 -0.282 -0.176
Shift : 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.260 -0.189 -0.192 -0.189 -0.218 -0.226 -0.197 -0.196 -0.282 -0.176
Error : 0.040 0.042 0.043 0.042 0.041 0.042 0.042 0.043 0.041 0.042
Number : 1220 1178 1168 1155 1180 1138 1171 1161 1197 1182
Parameter: B1.71 B1.72 B1.73 B1.74 B1.75 B1.76 B1.77 B1.78 B1.79 B1.80
Old value: -0.275 -0.196 -0.253 -0.332 -0.275 -0.295 -0.323 -0.284 -0.315 -0.304
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.275 -0.196 -0.253 -0.332 -0.275 -0.295 -0.324 -0.284 -0.315 -0.304
Error : 0.042 0.042 0.042 0.041 0.043 0.041 0.042 0.041 0.040 0.041
Number : 1157 1197 1123 1198 1138 1191 1154 1171 1210 1148
Parameter: B1.81 B1.82 B1.83 B1.84 B1.85 B1.86 B1.87 B1.88 B1.89 B1.90
Old value: -0.261 -0.364 -0.231 -0.377 -0.331 -0.361 -0.267 -0.385 -0.370 -0.360
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.261 -0.364 -0.231 -0.377 -0.331 -0.361 -0.267 -0.385 -0.370 -0.360
Error : 0.042 0.042 0.042 0.042 0.042 0.042 0.041 0.045 0.043 0.040
Number : 1168 1155 1138 1152 1155 1138 1137 1139 1141 1149
Parameter: B1.91 B1.92 B1.93 B1.94 B1.95 B1.96 B1.97 B1.98 B1.99 B1.100
Old value: -0.336 -0.397 -0.350 -0.315 -0.376 -0.457 -0.408 -0.301 -0.272 -0.357
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.336 -0.397 -0.350 -0.315 -0.376 -0.457 -0.408 -0.301 -0.272 -0.357
Error : 0.043 0.042 0.042 0.044 0.046 0.047 0.045 0.045 0.047 0.048
Number : 1174 1151 1215 1143 1185 1139 1174 1189 1166 1157
Parameter: B1.101 B1.102 B1.103 B1.104 B1.105 B1.106 B1.107 B1.108 B1.109 B1.110
Old value: -0.327 -0.338 -0.279 -0.334 -0.196 -0.259 -0.180 -0.316 -0.302 -0.233
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.327 -0.338 -0.279 -0.334 -0.196 -0.259 -0.180 -0.316 -0.302 -0.233
Error : 0.045 0.047 0.045 0.047 0.047 0.047 0.049 0.047 0.049 0.049
Number : 1231 1176 1207 1164 1163 1179 1168 1192 1169 1178
Parameter: B1.111 B1.112 B1.113 B1.114 B1.115 B1.116 B1.117 B1.118 B1.119 B1.120
Old value: -0.222 -0.141 -0.225 -0.079 -0.077 -0.110 -0.147 0.000 -0.090 -0.064
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.222 -0.141 -0.225 -0.079 -0.077 -0.109 -0.147 0.000 -0.090 -0.064
Error : 0.051 0.052 0.056 0.053 0.050 0.052 0.055 0.049 0.051 0.051
Number : 1183 1147 1234 1130 1220 1185 1136 1260 1190 1188
Parameter: B1.121 B1.122 B1.123 B1.124 B1.125 B1.126 B1.127 B1.128 B1.129 B1.130
Old value: -0.284 -0.370 -0.162 -0.253 -0.238 -0.187 -0.154 -0.081 -0.214 -0.217
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 -0.001
New value: -0.284 -0.369 -0.162 -0.253 -0.238 -0.186 -0.154 -0.081 -0.219 -0.218
Error : 0.050 0.050 0.050 0.049 0.046 0.047 0.049 0.049 0.047 0.047
Number : 1187 1166 1140 1201 1233 1242 1179 1231 1225 1228
Parameter: B1.131 B1.132 B1.133 B1.134 B1.135 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1
Old value: -0.173 -0.096 -0.160 -0.164 -0.120 1.000 0.998 0.992 0.999 0.999
Shift : 0.001 0.002 0.012 0.001 0.001 0.000 0.000 0.000 0.000 0.000
New value: -0.173 -0.094 -0.148 -0.163 -0.119 1.000 0.998 0.992 0.999 0.999
Error : 0.047 0.046 0.047 0.048 0.049 0.004 0.004 0.004 0.004 0.004
Number : 1223 1233 1219 1200 967 943 1159 1170 1128 1158
Parameter: K1.6.1 K1.7.1 K1.8.1 K1.9.1 K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1
Old value: 0.992 0.994 1.000 0.994 0.987 0.986 0.977 0.987 0.973 0.976
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.992 0.994 1.000 0.994 0.987 0.986 0.977 0.986 0.973 0.976
Error : 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 1121 1145 1133 1119 1131 1130 1178 1113 1122 1143
Parameter: K1.16.1 K1.17.1 K1.18.1 K1.19.1 K1.20.1 K1.21.1 K1.22.1 K1.23.1 K1.24.1 K1.25.1
Old value: 0.970 0.963 0.961 0.965 0.952 0.949 0.943 0.945 0.940 0.930
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.970 0.963 0.961 0.965 0.952 0.949 0.943 0.945 0.940 0.930
Error : 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.003
Number : 1157 1143 1113 1199 1105 1181 1147 1177 1168 1162
Parameter: K1.26.1 K1.27.1 K1.28.1 K1.29.1 K1.30.1 K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1
Old value: 0.930 0.926 0.924 0.914 0.913 0.902 0.892 0.881 0.893 0.894
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.930 0.926 0.924 0.914 0.913 0.902 0.892 0.881 0.893 0.894
Error : 0.004 0.003 0.004 0.003 0.003 0.004 0.003 0.003 0.004 0.004
Number : 1149 1232 1138 1145 1169 1142 1178 1209 1155 1194
Parameter: K1.36.1 K1.37.1 K1.38.1 K1.39.1 K1.40.1 K1.41.1 K1.42.1 K1.43.1 K1.44.1 K1.45.1
Old value: 0.877 0.891 0.884 0.890 0.889 0.886 0.894 0.894 0.891 0.898
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.877 0.891 0.884 0.890 0.889 0.886 0.894 0.894 0.891 0.898
Error : 0.003 0.003 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 1190 1166 1162 1177 1196 1195 1214 1233 1247 1180
Parameter: K1.46.1 K1.47.1 K1.48.1 K1.49.1 K1.50.1 K1.51.1 K1.52.1 K1.53.1 K1.54.1 K1.55.1
Old value: 0.896 0.894 0.894 0.897 0.902 0.905 0.909 0.905 0.915 0.910
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.896 0.894 0.894 0.897 0.903 0.905 0.909 0.905 0.915 0.910
Error : 0.004 0.004 0.004 0.004 0.003 0.004 0.004 0.004 0.004 0.004
Number : 1222 1226 1230 1202 1271 1262 1227 1192 1195 1232
Parameter: K1.56.1 K1.57.1 K1.58.1 K1.59.1 K1.60.1 K1.61.1 K1.62.1 K1.63.1 K1.64.1 K1.65.1
Old value: 0.917 0.906 0.918 0.912 0.932 0.935 0.941 0.946 0.953 0.951
Shift : 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000
New value: 0.917 0.906 0.918 0.912 0.931 0.935 0.941 0.946 0.953 0.951
Error : 0.004 0.004 0.003 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 1183 1190 1189 1189 1168 1220 1178 1168 1155 1180
Parameter: K1.66.1 K1.67.1 K1.68.1 K1.69.1 K1.70.1 K1.71.1 K1.72.1 K1.73.1 K1.74.1 K1.75.1
Old value: 0.954 0.967 0.966 0.961 0.975 0.969 0.985 0.984 0.976 0.989
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.954 0.967 0.966 0.961 0.975 0.969 0.985 0.984 0.976 0.989
Error : 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 1138 1171 1161 1197 1182 1157 1197 1123 1198 1138
Parameter: K1.76.1 K1.77.1 K1.78.1 K1.79.1 K1.80.1 K1.81.1 K1.82.1 K1.83.1 K1.84.1 K1.85.1
Old value: 0.998 0.984 0.998 0.998 0.998 1.008 1.005 1.022 1.008 1.013
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.998 0.984 0.998 0.998 0.998 1.008 1.005 1.022 1.008 1.013
Error : 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 1191 1154 1171 1210 1148 1168 1155 1138 1152 1155
Parameter: K1.86.1 K1.87.1 K1.88.1 K1.89.1 K1.90.1 K1.91.1 K1.92.1 K1.93.1 K1.94.1 K1.95.1
Old value: 1.010 1.027 1.021 1.022 1.019 1.029 1.016 1.027 1.029 1.018
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.010 1.027 1.021 1.022 1.019 1.029 1.016 1.027 1.029 1.018
Error : 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 1138 1137 1139 1141 1149 1174 1151 1215 1143 1185
Parameter: K1.96.1 K1.97.1 K1.98.1 K1.99.1 K1.100.1 K1.101.1 K1.102.1 K1.103.1 K1.104.1 K1.105.1
Old value: 1.020 1.027 1.032 1.038 1.035 1.040 1.024 1.036 1.025 1.048
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.020 1.027 1.032 1.038 1.035 1.040 1.024 1.036 1.025 1.048
Error : 0.005 0.004 0.004 0.005 0.005 0.004 0.005 0.004 0.005 0.005
Number : 1139 1174 1189 1166 1157 1231 1176 1207 1164 1163
Parameter: K1.106.1 K1.107.1 K1.108.1 K1.109.1 K1.110.1 K1.111.1 K1.112.1 K1.113.1 K1.114.1 K1.115.1
Old value: 1.035 1.045 1.029 1.039 1.032 1.039 1.047 1.040 1.054 1.055
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.035 1.045 1.029 1.039 1.032 1.039 1.047 1.040 1.054 1.055
Error : 0.004 0.005 0.005 0.005 0.005 0.005 0.005 0.006 0.005 0.005
Number : 1179 1168 1192 1169 1178 1183 1147 1234 1130 1220
Parameter: K1.116.1 K1.117.1 K1.118.1 K1.119.1 K1.120.1 K1.121.1 K1.122.1 K1.123.1 K1.124.1 K1.125.1
Old value: 1.050 1.047 1.057 1.063 1.064 1.049 1.055 1.070 1.059 1.064
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.050 1.047 1.057 1.063 1.064 1.049 1.055 1.070 1.059 1.064
Error : 0.005 0.006 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005
Number : 1185 1136 1260 1190 1188 1187 1166 1140 1201 1233
Parameter: K1.126.1 K1.127.1 K1.128.1 K1.129.1 K1.130.1 K1.131.1 K1.132.1 K1.133.1 K1.134.1 K1.135.1
Old value: 1.074 1.078 1.080 1.076 1.064 1.082 1.081 1.083 1.080 1.086
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
New value: 1.074 1.078 1.080 1.076 1.064 1.082 1.081 1.084 1.080 1.086
Error : 0.005 0.006 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005
Number : 1242 1179 1231 1225 1228 1223 1233 1219 1200 967
Parameter: Y1.1 Y1.2 Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10
Old value: 0.004 0.000 -0.005 -0.006 -0.004 -0.003 0.004 0.000 -0.007 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: 0.004 0.000 -0.005 -0.006 -0.004 -0.003 0.004 0.000 -0.007 0.007
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 118155 118155 118155 118155 118155 118155 118155 118155 118155 118155
Parameter: Y1.11 Y1.12 Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20
Old value: 0.000 0.000 0.000 0.000 0.007 -0.003 0.000 -0.003 0.000 0.000
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 0.000 0.000 0.000 0.007 -0.003 0.000 -0.003 0.000 0.000
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 118155 118155 118155 118155 118155 118155 118155 118155 118155 118155
Parameter: Y1.21 Y1.22 Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30
Old value: -0.002 0.001 -0.003 0.001 -0.009 0.002 0.001 0.001 0.001 0.003
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.002 0.001 -0.003 0.001 -0.009 0.002 0.001 0.001 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 : 118155 118155 118155 118155 118155 118155 118155 118155 118155 118155
Parameter: Y1.31 Y1.32 Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40
Old value: -0.002 0.001 -0.007 -0.001 0.001 -0.001 -0.006 -0.002 0.000 0.003
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.002 0.001 -0.007 -0.001 0.001 -0.001 -0.006 -0.002 0.000 0.003
Error : 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.001
Number : 118155 118155 118155 118155 118155 118155 118155 118155 118155 118155
Parameter: Y1.41 Y1.42 Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 0.000 -0.001 -0.002 0.006 0.005 -0.002 0.000
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 0.000 -0.001 -0.002 0.006 0.005 -0.002 0.000
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 118155 118155 118155 118155 118155 118155 118155 118155
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
B-factor: -0.3 -0.3 -0.4 -0.4 -0.3 -0.4 -0.4 -0.3 -0.3 -0.4 -0.3 -0.4 -0.3 -0.3 -0.3
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 0.5 1.5 2.5 3.5 4.5 5.5 6.5 7.5 8.5 9.5 10.5 11.5 12.5 13.5 14.5
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
B-factor: -0.3 -0.3 -0.3 -0.2 -0.2 -0.3 -0.2 -0.2 -0.2 -0.3 -0.2 -0.2 -0.2 -0.2 -0.2
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 15.5 16.5 17.5 18.5 19.5 20.5 21.5 22.5 23.5 24.5 25.5 26.5 27.5 28.5 29.5
31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
B-factor: -0.3 -0.4 -0.3 -0.3 -0.3 -0.4 -0.3 -0.3 -0.3 -0.2 -0.3 -0.3 -0.2 -0.3 -0.2
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 30.5 31.5 32.5 33.5 34.5 35.5 36.5 37.5 38.5 39.5 40.5 41.5 42.5 43.5 44.5
46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
B-factor: -0.3 -0.3 -0.4 -0.4 -0.3 -0.4 -0.3 -0.4 -0.3 -0.4 -0.4 -0.5 -0.5 -0.5 -0.4
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 45.5 46.5 47.5 48.5 49.5 50.5 51.5 52.5 53.5 54.5 55.5 56.5 57.5 58.5 59.5
61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
B-factor: -0.3 -0.2 -0.2 -0.2 -0.2 -0.2 -0.2 -0.2 -0.3 -0.2 -0.3 -0.2 -0.3 -0.3 -0.3
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 60.5 61.5 62.5 63.5 64.5 65.5 66.5 67.5 68.5 69.5 70.5 71.5 72.5 73.5 74.5
76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
B-factor: -0.3 -0.3 -0.3 -0.3 -0.3 -0.3 -0.4 -0.2 -0.4 -0.3 -0.4 -0.3 -0.4 -0.4 -0.4
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 75.5 76.5 77.5 78.5 79.5 80.5 81.5 82.5 83.5 84.5 85.5 86.5 87.5 88.5 89.5
91 92 93 94 95 96 97 98 99 100 101 102 103 104 105
B-factor: -0.3 -0.4 -0.4 -0.3 -0.4 -0.5 -0.4 -0.3 -0.3 -0.4 -0.3 -0.3 -0.3 -0.3 -0.2
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 90.5 91.5 92.5 93.5 94.5 95.5 96.5 97.5 98.5 99.5 100.5 101.5 102.5 103.5 104.5
106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
B-factor: -0.3 -0.2 -0.3 -0.3 -0.2 -0.2 -0.1 -0.2 -0.1 -0.1 -0.1 -0.1 0.0 -0.1 -0.1
sd: 0.0 0.0 0.0 0.0 0.0 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.0 0.1 0.1
Position: 105.5 106.5 107.5 108.5 109.5 110.5 111.5 112.5 113.5 114.5 115.5 116.5 117.5 118.5 119.5
121 122 123 124 125 126 127 128 129 130 131 132 133 134 135
B-factor: -0.3 -0.4 -0.2 -0.3 -0.2 -0.2 -0.2 -0.1 -0.2 -0.2 -0.2 -0.1 -0.1 -0.2 -0.1
sd: 0.1 0.1 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
Position: 120.5 121.5 122.5 123.5 124.5 125.5 126.5 127.5 128.5 129.5 130.5 131.5 132.5 133.5 134.5
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
1.000 0.998 0.992 0.999 0.999 0.992 0.994 1.000
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 0.50 1.50 2.50 3.50 4.50 5.50 6.50 7.50
9 10 11 12 13 14 15 16
0.994 0.987 0.986 0.977 0.986 0.973 0.976 0.970
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 8.50 9.50 10.50 11.50 12.50 13.50 14.50 15.50
17 18 19 20 21 22 23 24
0.963 0.961 0.965 0.952 0.949 0.943 0.945 0.940
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 16.50 17.50 18.50 19.50 20.50 21.50 22.50 23.50
25 26 27 28 29 30 31 32
0.930 0.930 0.926 0.924 0.914 0.913 0.902 0.892
(0.003) (0.004) (0.003) (0.004) (0.003) (0.003) (0.004) (0.003)
Rotation 24.50 25.50 26.50 27.50 28.50 29.50 30.50 31.50
33 34 35 36 37 38 39 40
0.881 0.893 0.894 0.877 0.891 0.884 0.890 0.889
(0.003) (0.004) (0.004) (0.003) (0.003) (0.004) (0.004) (0.004)
Rotation 32.50 33.50 34.50 35.50 36.50 37.50 38.50 39.50
41 42 43 44 45 46 47 48
0.886 0.894 0.894 0.891 0.898 0.896 0.894 0.894
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 40.50 41.50 42.50 43.50 44.50 45.50 46.50 47.50
49 50 51 52 53 54 55 56
0.897 0.903 0.905 0.909 0.905 0.915 0.910 0.917
(0.004) (0.003) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 48.50 49.50 50.50 51.50 52.50 53.50 54.50 55.50
57 58 59 60 61 62 63 64
0.906 0.918 0.912 0.931 0.935 0.941 0.946 0.953
(0.004) (0.003) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 56.50 57.50 58.50 59.50 60.50 61.50 62.50 63.50
65 66 67 68 69 70 71 72
0.951 0.954 0.967 0.966 0.961 0.975 0.969 0.985
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 64.50 65.50 66.50 67.50 68.50 69.50 70.50 71.50
73 74 75 76 77 78 79 80
0.984 0.976 0.989 0.998 0.984 0.998 0.998 0.998
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 72.50 73.50 74.50 75.50 76.50 77.50 78.50 79.50
81 82 83 84 85 86 87 88
1.008 1.005 1.022 1.008 1.013 1.010 1.027 1.021
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004)
Rotation 80.50 81.50 82.50 83.50 84.50 85.50 86.50 87.50
89 90 91 92 93 94 95 96
1.022 1.019 1.029 1.016 1.027 1.029 1.018 1.020
(0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.004) (0.005)
Rotation 88.50 89.50 90.50 91.50 92.50 93.50 94.50 95.50
97 98 99 100 101 102 103 104
1.027 1.032 1.038 1.035 1.040 1.024 1.036 1.025
(0.004) (0.004) (0.005) (0.005) (0.004) (0.005) (0.004) (0.005)
Rotation 96.50 97.50 98.50 99.50 100.50 101.50 102.50 103.50
105 106 107 108 109 110 111 112
1.048 1.035 1.045 1.029 1.039 1.032 1.039 1.047
(0.005) (0.004) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005)
Rotation 104.50 105.50 106.50 107.50 108.50 109.50 110.50 111.50
113 114 115 116 117 118 119 120
1.040 1.054 1.055 1.050 1.047 1.057 1.063 1.064
(0.006) (0.005) (0.005) (0.005) (0.006) (0.005) (0.005) (0.005)
Rotation 112.50 113.50 114.50 115.50 116.50 117.50 118.50 119.50
121 122 123 124 125 126 127 128
1.049 1.055 1.070 1.059 1.064 1.074 1.078 1.080
(0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.006) (0.005)
Rotation 120.50 121.50 122.50 123.50 124.50 125.50 126.50 127.50
129 130 131 132 133 134 135
1.076 1.064 1.082 1.081 1.084 1.080 1.086
(0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005)
Rotation 128.50 129.50 130.50 131.50 132.50 133.50 134.50
Spherical harmonic expansion coefficients in SECONDARY beam frame
0.004 0.000 -0.005 -0.006 -0.004 -0.003 0.004 0.000 -0.007 0.007
0.000 0.000 0.000 0.000 0.007 -0.003 0.000 -0.003 0.000 0.000
-0.002 0.001 -0.003 0.001 -0.009 0.002 0.001 0.001 0.001 0.003
-0.002 0.001 -0.007 -0.001 0.001 -0.001 -0.006 -0.002 0.000 0.003
0.000 0.000 -0.001 -0.002 0.006 0.005 -0.002 0.000
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 6 parts
Summed partials accepted if total fraction lies between 0.900 and 1.200
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 = 2157.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 93352 1.207 0.047
Data within expected delta 0.90: 58988 1.129 0.053
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 142043 1.337 0.028
Data within expected delta 0.90: 89755 1.156 0.033
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.1290 1.1558
==========================================
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: ROGUES
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
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: tryp_11_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
Unspecified
Unspecified
54.3831 58.2761 66.6776 90.0000 90.0000 90.0000
0.97940
* Number of Columns = 9
* Number of Reflections = 26956
* 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)
54.3831 58.2761 66.6776 90.0000 90.0000 90.0000
* Resolution Range :
0.00118 0.51824 ( 29.136 - 1.389 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P212121' (number 19)
Number of observations read : 204775
Number of unique reflections read : 26979
Number of observations output : 26956
Number of outliers rejected : 237
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 955
(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 26 0 7.370 0.000
Negative < 5sigma 66 0
BG gradient too large 52 0 0.057 0.030
Profile-fitted overloads 61 0
Spots on edge 6404 0
Statistics below are accumulated from:- 26329 unique reflections, 141806 observations
(of which 93309 are fully recorded, 48497 are summed partials, 0 are scaled partials)
this excludes 627 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
1150 partial sets with total fraction too small
0 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
4.71 1.05 1.04 1.04 1.05 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.01 1.02 1.00 1.01 1.00 0.99 0.99
3.33 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.00 0.99 0.99
2.72 1.04 1.03 1.03 1.04 1.04 1.03 1.03 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.00 1.00 0.99
2.36 1.03 1.03 1.03 1.04 1.03 1.03 1.04 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.01 1.00 0.99
2.11 1.03 1.03 1.03 1.04 1.03 1.04 1.04 1.04 1.03 1.03 1.02 1.02 1.02 1.02 1.01 1.01 1.00 1.00
1.92 1.03 1.03 1.03 1.04 1.03 1.04 1.04 1.04 1.03 1.03 1.02 1.03 1.03 1.02 1.02 1.01 1.01 1.00
1.78 1.03 1.03 1.04 1.05 1.04 1.04 1.05 1.04 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.01 1.01 1.01
1.67 1.04 1.04 1.04 1.05 1.04 1.05 1.05 1.05 1.04 1.04 1.03 1.04 1.03 1.02 1.02 1.02 1.01 1.01
1.57 1.04 1.04 1.05 1.06 1.04 1.06 1.06 1.05 1.04 1.05 1.03 1.04 1.04 1.03 1.03 1.02 1.02 1.01
1.49 1.05 1.05 1.06 1.06 1.05 1.06 1.06 1.06 1.05 1.05 1.04 1.05 1.04 1.03 1.03 1.03 1.02 1.02
Overall 1.04 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.01 1.00 1.00
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
4.71 0.99 0.97 0.97 0.96 0.96 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.90 0.88 0.89 0.89 0.88
3.33 0.99 0.97 0.98 0.96 0.96 0.96 0.94 0.95 0.94 0.94 0.93 0.92 0.92 0.91 0.89 0.90 0.90 0.89
2.72 0.99 0.98 0.98 0.97 0.97 0.96 0.95 0.95 0.94 0.94 0.93 0.92 0.92 0.91 0.90 0.91 0.91 0.89
2.36 0.99 0.98 0.98 0.97 0.96 0.97 0.95 0.96 0.95 0.94 0.94 0.93 0.93 0.92 0.91 0.92 0.92 0.90
2.11 0.99 0.99 0.99 0.98 0.97 0.97 0.96 0.96 0.95 0.95 0.94 0.93 0.93 0.94 0.92 0.92 0.92 0.91
1.92 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.96 0.96 0.95 0.95 0.94 0.94 0.94 0.93 0.93 0.93 0.92
1.78 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.95 0.95 0.94 0.95 0.95 0.94 0.94 0.94 0.93
1.67 1.00 1.00 1.00 0.98 0.98 0.97 0.98 0.97 0.96 0.95 0.96 0.94 0.94 0.96 0.94 0.94 0.94 0.93
1.57 1.01 1.00 1.00 0.98 0.98 0.97 0.98 0.97 0.96 0.95 0.95 0.94 0.95 0.96 0.94 0.94 0.94 0.94
1.49 1.01 1.00 1.00 0.99 0.98 0.98 0.98 0.97 0.97 0.95 0.96 0.95 0.95 0.97 0.95 0.95 0.95 0.94
Overall 1.00 0.99 0.99 0.98 0.97 0.97 0.96 0.96 0.95 0.95 0.94 0.93 0.94 0.94 0.92 0.93 0.93 0.91
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
4.71 0.88 0.88 0.89 0.88 0.88 0.88 0.89 0.88 0.89 0.89 0.89 0.89 0.89 0.89 0.90 0.90 0.90 0.90
3.33 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.89 0.90 0.90 0.90 0.91 0.90 0.91
2.72 0.90 0.89 0.90 0.90 0.89 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.91 0.91 0.91 0.91 0.91 0.92
2.36 0.91 0.90 0.91 0.90 0.90 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.92 0.92 0.92 0.93
2.11 0.91 0.91 0.92 0.91 0.91 0.92 0.91 0.92 0.91 0.92 0.92 0.92 0.92 0.92 0.93 0.93 0.93 0.93
1.92 0.92 0.91 0.93 0.92 0.91 0.92 0.92 0.92 0.92 0.92 0.93 0.93 0.93 0.93 0.94 0.94 0.94 0.94
1.78 0.93 0.92 0.93 0.92 0.92 0.93 0.93 0.93 0.93 0.93 0.93 0.94 0.94 0.94 0.95 0.95 0.95 0.95
1.67 0.93 0.93 0.94 0.93 0.92 0.93 0.93 0.93 0.93 0.94 0.94 0.94 0.95 0.94 0.95 0.95 0.95 0.96
1.57 0.93 0.93 0.94 0.93 0.93 0.93 0.93 0.94 0.93 0.94 0.94 0.95 0.96 0.95 0.96 0.96 0.96 0.96
1.49 0.94 0.93 0.95 0.93 0.93 0.94 0.93 0.95 0.94 0.95 0.95 0.96 0.97 0.96 0.96 0.97 0.97 0.97
Overall 0.92 0.91 0.92 0.91 0.91 0.92 0.91 0.92 0.92 0.92 0.92 0.92 0.93 0.93 0.93 0.94 0.93 0.94
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
4.71 0.90 0.91 0.90 0.91 0.90 0.92 0.92 0.93 0.93 0.94 0.94 0.94 0.95 0.96 0.95 0.96 0.96 0.97
3.33 0.91 0.91 0.91 0.92 0.91 0.93 0.93 0.93 0.94 0.94 0.94 0.95 0.96 0.96 0.96 0.96 0.97 0.97
2.72 0.92 0.92 0.92 0.93 0.92 0.94 0.94 0.94 0.94 0.95 0.95 0.95 0.96 0.96 0.96 0.97 0.97 0.98
2.36 0.93 0.93 0.93 0.94 0.93 0.95 0.94 0.94 0.95 0.95 0.95 0.96 0.97 0.97 0.97 0.97 0.98 0.98
2.11 0.94 0.94 0.94 0.95 0.94 0.96 0.95 0.95 0.95 0.96 0.96 0.96 0.97 0.97 0.97 0.98 0.98 0.99
1.92 0.95 0.95 0.95 0.96 0.96 0.97 0.96 0.95 0.96 0.96 0.96 0.97 0.98 0.98 0.98 0.98 0.99 1.00
1.78 0.96 0.96 0.97 0.97 0.97 0.98 0.97 0.96 0.96 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00
1.67 0.96 0.97 0.97 0.98 0.97 0.99 0.97 0.96 0.96 0.97 0.97 0.98 0.99 0.99 0.99 0.99 1.00 1.01
1.57 0.97 0.98 0.98 0.99 0.98 1.00 0.98 0.96 0.97 0.97 0.98 0.98 0.99 0.99 1.00 0.99 1.01 1.01
1.49 0.98 0.99 0.99 1.00 1.00 1.00 0.98 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.00 1.01 1.02
Overall 0.94 0.95 0.95 0.95 0.95 0.96 0.95 0.95 0.95 0.96 0.96 0.97 0.97 0.97 0.98 0.98 0.99 0.99
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
4.71 0.97 0.97 0.98 0.99 0.98 0.99 0.99 0.99 1.00 1.00 1.01 1.00 1.00 1.00 1.02 1.02 1.02 1.01
3.33 0.98 0.98 0.98 0.99 0.98 0.99 1.00 1.00 1.00 1.01 1.02 1.01 1.01 1.01 1.02 1.02 1.02 1.02
2.72 0.99 0.98 0.99 1.00 0.99 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03
2.36 0.99 0.99 0.99 1.01 1.00 1.01 1.01 1.01 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04
2.11 1.00 1.00 1.00 1.01 1.00 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05
1.92 1.00 1.00 1.01 1.02 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.05 1.06 1.06 1.06
1.78 1.01 1.01 1.02 1.03 1.02 1.03 1.03 1.03 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.07 1.07 1.06
1.67 1.01 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.06 1.05 1.06 1.06 1.06 1.06 1.08 1.08 1.08
1.57 1.02 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.07 1.06 1.07 1.07 1.07 1.08 1.09 1.09 1.09
1.49 1.03 1.03 1.04 1.05 1.04 1.05 1.06 1.06 1.06 1.08 1.07 1.08 1.08 1.08 1.08 1.10 1.10 1.10
Overall 1.00 1.00 1.01 1.02 1.01 1.02 1.02 1.02 1.03 1.04 1.04 1.04 1.04 1.04 1.05 1.06 1.06 1.05
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
4.71 1.02 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.02 1.03 1.02 1.04 1.03 1.04 1.03
3.33 1.03 1.02 1.03 1.03 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.03 1.04 1.03 1.04 1.04 1.04 1.03
2.72 1.04 1.03 1.03 1.04 1.03 1.04 1.04 1.04 1.04 1.05 1.05 1.04 1.04 1.04 1.05 1.04 1.05 1.04
2.36 1.05 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.05 1.05 1.04 1.05 1.05 1.05 1.05
2.11 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.07 1.05 1.06 1.05 1.06 1.06 1.06 1.06
1.92 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.06 1.07 1.07 1.07 1.07 1.06 1.06 1.07 1.07 1.06 1.07
1.78 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.07 1.07 1.08 1.08 1.07 1.07 1.07 1.07 1.07 1.07 1.08
1.67 1.08 1.08 1.08 1.08 1.08 1.10 1.09 1.09 1.08 1.09 1.10 1.09 1.08 1.08 1.09 1.08 1.08 1.08
1.57 1.09 1.09 1.09 1.09 1.09 1.11 1.11 1.10 1.09 1.10 1.11 1.10 1.09 1.09 1.09 1.09 1.09 1.09
1.49 1.10 1.10 1.11 1.10 1.10 1.12 1.12 1.10 1.10 1.12 1.12 1.11 1.10 1.10 1.10 1.10 1.10 1.10
Overall 1.06 1.05 1.06 1.06 1.06 1.07 1.07 1.06 1.06 1.07 1.07 1.06 1.06 1.06 1.07 1.06 1.06 1.06
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
4.71 1.03 1.03 1.03 1.04 1.03 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.04 1.05 1.06 1.05 1.06 1.07
3.33 1.04 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.05 1.06 1.07 1.07 1.07 1.08
2.72 1.05 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.06 1.07 1.06 1.07 1.08 1.08 1.08 1.09
2.36 1.06 1.05 1.05 1.06 1.05 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.07 1.09 1.09 1.08 1.09 1.09
2.11 1.07 1.06 1.06 1.06 1.06 1.06 1.07 1.06 1.06 1.06 1.07 1.08 1.08 1.10 1.10 1.09 1.10 1.10
1.92 1.07 1.06 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.06 1.08 1.08 1.09 1.11 1.10 1.10 1.11 1.11
1.78 1.08 1.07 1.07 1.07 1.08 1.07 1.07 1.07 1.08 1.07 1.08 1.08 1.10 1.12 1.11 1.11 1.11 1.11
1.67 1.10 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.07 1.09 1.09 1.11 1.13 1.12 1.12 1.12 1.12
1.57 1.11 1.09 1.09 1.08 1.09 1.08 1.09 1.08 1.09 1.07 1.09 1.09 1.12 1.14 1.13 1.13 1.13 1.13
1.49 1.11 1.10 1.10 1.09 1.10 1.09 1.08 1.09 1.09 1.07 1.10 1.09 1.12 1.16 1.13 1.13 1.14 1.13
Overall 1.07 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.06 1.07 1.08 1.09 1.10 1.10 1.10 1.10 1.11
Rotation 127 128 129 130 131 132 133 134 135
dmax
4.71 1.07 1.07 1.07 1.06 1.08 1.08 1.08 1.08 1.08
3.33 1.08 1.08 1.08 1.07 1.08 1.09 1.09 1.09 1.09
2.72 1.09 1.09 1.09 1.08 1.10 1.09 1.10 1.10 1.10
2.36 1.10 1.10 1.10 1.09 1.10 1.10 1.11 1.10 1.10
2.11 1.10 1.10 1.11 1.10 1.11 1.11 1.11 1.11 1.11
1.92 1.11 1.10 1.12 1.11 1.12 1.11 1.12 1.12 1.12
1.78 1.12 1.11 1.12 1.12 1.12 1.12 1.12 1.12 1.12
1.67 1.13 1.11 1.13 1.12 1.13 1.12 1.13 1.12 1.13
1.57 1.13 1.12 1.14 1.13 1.14 1.12 1.13 1.13 1.13
1.49 1.13 1.12 1.14 1.14 1.14 1.13 1.13 1.14 1.13
Overall 1.11 1.10 1.11 1.10 1.11 1.11 1.11 1.11 1.11
Spherical harmonic absorption correction(SECONDARY or ABSORPTION) for run 1
Minimum and maximum values: 0.941 1.038
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 0.976 0.970 0.959 0.982 1.010
20.0 0.991 0.997 0.994 1.000 1.013
180.0 0.972 0.991 0.986
200.0 0.945 0.959 0.988 0.986 0.974
220.0 0.946 0.965 1.004 1.001 0.988
240.0 0.967 0.982 1.011 1.014 1.009
260.0 0.987 0.994 1.009 1.021 1.027
280.0 0.998 1.004 1.013 1.028 1.036
300.0 1.002 1.010 1.015 1.027 1.035
320.0 0.999 1.006 1.008 1.022 1.033
340.0 0.983 0.982 0.976 1.001 1.025
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 -0.274 1.0123 0.9833 142433 237
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 1808.1 122.2 93309 48497 122.2 14.80 0.032 141806 237 0 0.002
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 relative to Mn(I))
______________________________________________________________
Overall: 0.032 0.029 0.032 0.000 0 1808. 122.2 14.8 79. 37.5 141806 26329 2505 0.004 43288
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 relative to Mn(I))
______________________________________________________________
Overall 0.032 0.029 0.000 0 1808. 122.2 14.8 79.1 141806 26329 2505 0.004 43288 7.4
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 142433 26956 2730 76.5 76.5 5.3 0.0 0.0 0.0 0.036 0.036 0.032 0.015 0.015 0.043 0.043
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 1.12900 0.00000 0.02000 1.15584 0.00000 0.02000
TOTALS:
0 -48. 70320. 3674. 93309 0.04 1.05 3601. 48497 -0.02 1.24
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 7 7 10 11 14 30 12 32 77 50 22 21 23 12 9 9 7 0 0
307 5 6 8 11 10 12 16 13 20 41 42 26 16 14 9 10 9 8 7 0
460 7 8 8 11 10 9 11 12 14 85 28 15 13 12 9 10 10 9 7 0
614 8 9 11 10 10 9 12 14 14 65 25 14 12 12 11 12 11 12 11 0
768 11 12 12 9 10 9 11 15 12 19 15 12 12 10 10 11 12 11 9 0
921 16 15 13 9 10 9 11 34 11 468 18 11 11 9 10 9 11 12 13 0
1075 17 16 15 11 10 10 20 40 19 44 19 22 27 12 10 11 11 15 21 0
1228 11 9 9 14 13 15 21 7 8 35 14 13 26 17 14 16 13 11 10 0
1382 10 9 9 12 10 10 10 8 7 455 10 11 13 11 12 12 12 11 10 0
1536 9 10 10 12 11 10 8 10 9 213 11 9 10 10 10 11 11 10 9 0
1689 9 9 10 13 11 11 11 10 9 141 8 8 9 9 11 11 11 11 10 0
1843 11 11 11 12 13 15 24 15 14 35 7 10 16 11 10 11 10 12 14 0
1996 10 9 10 11 11 12 23 20 17 31 10 15 27 11 9 12 11 10 15 0
2150 8 8 10 11 13 12 14 15 18 19 13 10 10 9 9 9 10 9 10 0
2304 7 9 11 11 11 11 13 15 16 26 13 9 11 9 9 10 9 9 9 0
2457 8 8 9 13 11 13 17 17 18 37 19 8 9 9 11 10 8 8 8 0
2611 7 8 8 9 11 12 15 18 24 44 17 9 13 10 10 12 11 10 9 0
2764 7 7 8 10 10 13 17 21 29 38 25 12 12 9 9 11 9 8 8 0
2918 0 8 8 11 9 14 19 18 37 40 37 14 18 8 10 9 8 9 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 1 0 -4 -4 -5 -10 3 -1 -5 3 5 5 8 4 1 2 1 0 0
307 0 0 0 -4 -5 -5 -6 3 2 -4 6 9 5 5 2 1 1 0 -1 0
460 0 0 1 -3 -4 -4 -4 3 4 -7 9 5 3 1 0 -1 0 -1 0 0
614 2 3 4 -1 -1 -1 -1 4 5 -3 10 5 2 -1 -1 -1 -3 -5 -4 0
768 5 6 5 1 1 0 -1 6 4 4 3 2 0 0 -1 -1 -3 -3 -3 0
921 7 7 6 2 1 1 2 14 6 5 2 -2 -2 1 -1 -1 -2 -4 -5 0
1075 5 6 4 0 0 -1 -2 14 6 4 1 -8 -4 2 0 -1 -2 -5 -8 0
1228 3 2 0 -6 -6 -7 -8 1 -1 -4 -2 -4 3 7 3 5 2 0 0 0
1382 2 1 0 -4 -4 -4 -4 1 -1 -6 -2 -2 1 3 3 3 3 0 1 0
1536 1 1 0 -3 -3 -2 -1 1 0 0 0 0 0 2 3 3 1 -1 0 0
1689 2 2 2 -3 -1 0 2 2 2 6 3 0 0 3 3 4 0 -2 -2 0
1843 3 1 1 -3 0 3 6 5 3 4 2 0 -4 1 3 3 -1 -3 -5 0
1996 -1 0 0 -1 0 0 -2 -4 -2 -1 -2 2 -9 -3 0 0 -1 -2 -5 0
2150 0 2 2 2 3 2 -1 -5 -5 -4 -1 1 -3 -2 -1 -1 0 -1 -2 0
2304 1 2 3 2 3 4 2 -4 -3 -5 -3 0 -3 -2 -2 -1 -1 -2 -2 0
2457 -1 1 1 1 2 4 2 -6 -4 -7 -4 0 -4 -2 -1 0 0 -1 -1 0
2611 -2 -2 -2 1 3 4 1 -5 -2 -10 -6 0 0 3 3 5 4 4 3 0
2764 -2 -3 -2 0 3 4 0 -5 -4 -12 -8 1 -3 2 2 3 3 3 2 0
2918 0 -4 -3 0 1 2 -2 -4 -4 -9 -4 0 -7 -1 2 2 3 4 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 0 156 357 350 301 255 201 161 99 37 68 140 168 245 296 341 322 233 0 0
307 172 430 446 400 377 305 221 193 127 60 113 230 243 289 328 412 440 420 250 0
460 404 479 484 435 400 364 244 220 129 50 89 159 195 342 431 454 424 521 462 0
614 474 509 506 465 461 363 276 230 141 77 143 232 259 364 376 487 541 489 477 0
768 479 566 529 529 467 413 287 251 160 87 144 247 282 414 467 466 543 589 538 0
921 509 601 574 553 492 454 310 272 173 85 146 256 290 432 490 546 526 603 579 0
1075 465 523 519 507 418 403 281 232 141 64 124 233 259 402 448 468 443 439 477 0
1228 558 643 632 580 530 525 328 291 191 122 193 309 314 478 529 567 642 624 569 0
1382 598 660 645 593 548 494 359 317 169 93 151 286 352 512 596 674 673 664 612 0
1536 1214 1328 1311 1274 1165 1023 666 640 395 190 364 614 682 934 1030 1220 1257 1365 1235 0
1689 595 662 642 610 563 488 377 334 223 102 157 255 313 517 537 605 628 644 608 0
1843 591 643 615 596 547 457 327 314 191 128 199 280 310 445 557 579 622 628 589 0
1996 444 480 487 507 478 398 268 250 166 83 125 217 246 402 408 442 565 468 458 0
2150 571 574 565 537 496 432 296 272 167 96 148 248 290 422 482 524 599 554 567 0
2304 518 581 527 501 467 407 282 264 167 90 144 230 262 407 446 496 536 572 509 0
2457 469 514 528 479 402 373 267 232 154 80 118 182 270 364 419 471 504 531 440 0
2611 445 495 454 448 420 330 241 205 116 48 121 229 224 312 412 397 496 470 441 0
2764 147 430 435 412 337 317 221 199 131 48 94 151 231 315 332 408 431 442 219 0
2918 0 141 354 336 302 254 175 164 104 34 83 152 168 255 304 331 356 211 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, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 93352 1.065 0.038
Data within expected delta 0.90: 58988 0.998 0.046
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 48691 1.290 -0.042
Data within expected delta 0.90: 30767 1.044 -0.012
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 91033 1.056 0.017
Data within expected delta 0.90: 57521 0.996 0.022
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Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.1290 1.1270 1.1246 1.1558 1.2073
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Summary data for Project: Unspecified Crystal: Unspecified Dataset: Unspecified
Overall OuterShell
Low resolution limit 29.14 1.57
High resolution limit 1.49 1.49
Rmerge 0.032 0.112
Rmeas (within I+/I-) 0.036 0.125
Rmeas (all I+ & I-) 0.036 0.125
Rpim (within I+/I-) 0.015 0.055
Rpim (all I+ & I-) 0.015 0.055
Fractional partial bias 0.004 0.005
Total number of observations 142433 6316
Total number unique 26956 1363
Mean((I)/sd(I)) 37.5 10.6
Completeness 76.5 27.4
Multiplicity 5.3 4.6
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Scala: ** Normal termination **
Times: User: 37.5s System: 0.2s Elapsed: 0:38