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### CCP4 5.99: Scala version 5.99 : ##
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User: ccd Run date: 9/ 7/2006 Run time: 11:41:10
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_7_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
54.3176 58.2226 66.6710 90.0000 90.0000 90.0000
0.97940
* Number of Columns = 18
* Number of Reflections = 219770
* 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)
54.3176 58.2226 66.6710 90.0000 90.0000 90.0000
* Resolution Range :
0.00120 0.51515 ( 28.928 - 1.393 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: 54.318 58.223 66.671 90.000 90.000 90.000
* rms 0.000000 rms 0.006 0.008 0.000 0.000 0.000 0.000
Wavelength: 0.979400 Cell: 54.318 58.223 66.671 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: 28.9278 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 1.0426 1.0188 0.9676 1.0988 1.0558 1.0520 1.0640 1.0616 1.0734
1.1158 1.0950 0.9697 1.0561 1.0940 1.0847 1.1671 1.1547 1.0297 1.0694
1.0891 0.9872 1.0566 0.9860 1.0097 0.9643 1.1283 1.1544 1.1587 1.2435
1.1580 1.0581 1.0949 1.0475 1.1563 1.1247 1.1300 1.0954 1.1647 1.1739
1.0270 1.0325 1.1184 1.0585 1.0533 1.0430 1.2093 1.1715 1.1873 1.1593
1.1204 1.2687 1.2503 1.0747 1.1143 1.1478 1.2896 1.1859 1.1499 1.2505
1.3080 1.2856 1.2745 1.3991 1.2180 1.2226 1.1819 1.3279 1.3011 1.4824
1.3463 1.3515 1.2694 1.2545 1.2518 1.2513 1.2767 1.3163 1.3373 1.4195
1.3688 1.4464 1.3995 1.4540 1.3925 1.3603 1.3284 1.3146 1.4307 1.3072
1.3676 1.3978 1.4450 1.4094 1.4575 1.4739 1.3455 1.5844 1.6286 1.4741
1.4330 1.5239 1.4500 1.3633 1.2852 1.3593 1.4438 1.3860 1.3629 1.4382
1.3895 1.3970 1.4067 1.4633 1.3523 1.4607 1.3160 1.4265 1.4862 1.5221
1.3406 1.4762 1.4092 1.3830 1.3906 1.4612 1.5245 1.5486 1.3635 1.4364
1.5528 1.3615 1.4990 1.3533 1.5801
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.103E+07, restraint residual = 0.00 , total residual = 0.164E+07
Sum( w Del**2) / (m-n) = 8.237
2 eigenvalues filtered out, smallest = 0.740E-04, largest filtered = 0.126E-02 Damping factor = 0.000
125548 observations used from 26352 independent reflections
Whole reflections rejected (all observations):
2460 too weak
0 outliers
Observations rejected:
4385 resolution
B-factors normalised on point 41 in run 1
Mean and maximum shift/sd : 6.065 35.127 (parameter 205 K1.70.1 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.269E+06, restraint residual = 0.665E+10, total residual = 0.802E+06
Sum( w Del**2) / (m-n) = 2.447
2 eigenvalues filtered out, smallest = 0.164E-04, largest filtered = 0.210E-03 Damping factor = 0.000
110393 observations used from 23496 independent reflections
Whole reflections rejected (all observations):
2458 too weak
2858 outliers
Observations rejected:
4385 resolution
B-factors normalised on point 35 in run 1
Mean and maximum shift/sd : 2.937 28.321 (parameter 318 Y1.48 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.262E+06, restraint residual = 0.126E+10, total residual = 0.792E+06
Sum( w Del**2) / (m-n) = 2.388
2 eigenvalues filtered out, smallest = 0.137E-04, largest filtered = 0.124E-03 Damping factor = 0.000
109922 observations used from 23410 independent reflections
Whole reflections rejected (all observations):
2458 too weak
2944 outliers
Observations rejected:
4385 resolution
B-factors normalised on point 35 in run 1
Mean and maximum shift/sd : 0.621 5.904 (parameter 318 Y1.48 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.260E+06, restraint residual = 0.803E+09, total residual = 0.790E+06
Sum( w Del**2) / (m-n) = 2.378
2 eigenvalues filtered out, smallest = 0.135E-04, largest filtered = 0.118E-03 Damping factor = 0.000
109666 observations used from 23367 independent reflections
Whole reflections rejected (all observations):
2458 too weak
2987 outliers
Observations rejected:
4385 resolution
B-factors normalised on point 35 in run 1
Mean and maximum shift/sd : 0.192 1.549 (parameter 318 Y1.48 )
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.260E+06, restraint residual = 0.704E+09, total residual = 0.789E+06
Sum( w Del**2) / (m-n) = 2.378
2 eigenvalues filtered out, smallest = 0.134E-04, largest filtered = 0.116E-03 Damping factor = 0.000
109656 observations used from 23364 independent reflections
Whole reflections rejected (all observations):
2458 too weak
2990 outliers
Observations rejected:
4385 resolution
B-factors normalised on point 35 in run 1
Mean and maximum shift/sd : 0.087 0.415 (parameter 232 K1.97.1 )
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.260E+06, restraint residual = 0.685E+09, total residual = 0.789E+06
Sum( w Del**2) / (m-n) = 2.378
2 eigenvalues filtered out, smallest = 0.134E-04, largest filtered = 0.116E-03 Damping factor = 0.000
109646 observations used from 23362 independent reflections
Whole reflections rejected (all observations):
2458 too weak
2992 outliers
Observations rejected:
4385 resolution
B-factors normalised on point 35 in run 1
Mean and maximum shift/sd : 0.028 0.274 (parameter 107 B1.107 )
=== 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: -0.247 -0.341 -0.295 -0.347 -0.207 -0.339 -0.164 -0.292 -0.243 -0.265
Shift : 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.001 -0.007
New value: -0.246 -0.341 -0.295 -0.347 -0.207 -0.337 -0.164 -0.292 -0.242 -0.272
Error : 0.043 0.042 0.043 0.042 0.041 0.042 0.041 0.042 0.041 0.040
Number : 904 1185 1196 1209 1244 1229 1230 1184 1181 1203
Parameter: B1.11 B1.12 B1.13 B1.14 B1.15 B1.16 B1.17 B1.18 B1.19 B1.20
Old value: -0.291 -0.249 -0.333 -0.219 -0.366 -0.220 -0.187 -0.268 -0.306 -0.197
Shift : 0.003 -0.003 0.000 0.000 0.001 -0.009 0.001 0.000 0.000 0.000
New value: -0.288 -0.252 -0.333 -0.219 -0.365 -0.229 -0.186 -0.268 -0.306 -0.197
Error : 0.042 0.042 0.041 0.040 0.041 0.044 0.044 0.039 0.041 0.044
Number : 1151 1163 1135 1176 1182 1144 1135 1202 1153 1134
Parameter: B1.21 B1.22 B1.23 B1.24 B1.25 B1.26 B1.27 B1.28 B1.29 B1.30
Old value: -0.261 -0.309 -0.021 -0.191 -0.057 -0.222 -0.087 -0.123 -0.117 -0.043
Shift : 0.001 0.004 0.005 0.000 0.000 0.000 0.000 -0.003 0.000 0.001
New value: -0.261 -0.305 -0.016 -0.191 -0.057 -0.222 -0.086 -0.126 -0.117 -0.042
Error : 0.040 0.041 0.043 0.039 0.043 0.041 0.041 0.041 0.042 0.043
Number : 1181 1162 1157 1133 1147 1138 1132 1160 1123 1154
Parameter: B1.31 B1.32 B1.33 B1.34 B1.35 B1.36 B1.37 B1.38 B1.39 B1.40
Old value: -0.264 -0.121 -0.194 -0.117 0.000 -0.036 -0.187 -0.097 -0.106 -0.178
Shift : 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.001 0.001
New value: -0.264 -0.121 -0.191 -0.117 0.000 -0.036 -0.187 -0.097 -0.105 -0.177
Error : 0.039 0.043 0.040 0.041 0.041 0.044 0.041 0.044 0.042 0.044
Number : 1177 1084 1139 1134 1152 1089 1182 1079 1202 1129
Parameter: B1.41 B1.42 B1.43 B1.44 B1.45 B1.46 B1.47 B1.48 B1.49 B1.50
Old value: -0.052 -0.112 -0.179 -0.134 -0.136 -0.156 -0.196 -0.225 -0.149 -0.251
Shift : -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000
New value: -0.060 -0.112 -0.180 -0.135 -0.137 -0.157 -0.196 -0.225 -0.150 -0.251
Error : 0.043 0.043 0.042 0.042 0.043 0.040 0.043 0.041 0.043 0.043
Number : 1095 1118 1093 1148 1184 1127 1125 1143 1169 1132
Parameter: B1.51 B1.52 B1.53 B1.54 B1.55 B1.56 B1.57 B1.58 B1.59 B1.60
Old value: -0.237 -0.191 -0.349 -0.327 -0.249 -0.379 -0.287 -0.298 -0.266 -0.298
Shift : 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.008 -0.001
New value: -0.234 -0.192 -0.349 -0.327 -0.249 -0.379 -0.287 -0.297 -0.274 -0.299
Error : 0.043 0.042 0.042 0.044 0.041 0.041 0.043 0.043 0.043 0.042
Number : 1141 1154 1194 1162 1187 1182 1164 1127 1168 1194
Parameter: B1.61 B1.62 B1.63 B1.64 B1.65 B1.66 B1.67 B1.68 B1.69 B1.70
Old value: -0.474 -0.472 -0.321 -0.415 -0.383 -0.343 -0.470 -0.492 -0.374 -0.460
Shift : 0.000 0.000 0.000 0.001 0.003 0.005 0.000 0.001 0.000 0.000
New value: -0.474 -0.472 -0.321 -0.414 -0.380 -0.338 -0.469 -0.491 -0.375 -0.461
Error : 0.045 0.043 0.044 0.045 0.044 0.043 0.044 0.043 0.043 0.043
Number : 1175 1179 1137 1150 1182 1203 1179 1208 1200 1208
Parameter: B1.71 B1.72 B1.73 B1.74 B1.75 B1.76 B1.77 B1.78 B1.79 B1.80
Old value: -0.411 -0.441 -0.511 -0.459 -0.583 -0.427 -0.440 -0.530 -0.515 -0.551
Shift : 0.000 0.000 0.001 0.004 -0.001 0.000 0.000 0.000 0.007 0.000
New value: -0.411 -0.441 -0.510 -0.456 -0.584 -0.427 -0.440 -0.530 -0.508 -0.551
Error : 0.046 0.043 0.042 0.043 0.044 0.042 0.044 0.042 0.044 0.044
Number : 1203 1204 1239 1274 1267 1216 1192 1228 1231 1202
Parameter: B1.81 B1.82 B1.83 B1.84 B1.85 B1.86 B1.87 B1.88 B1.89 B1.90
Old value: -0.536 -0.609 -0.495 -0.414 -0.492 -0.476 -0.517 -0.387 -0.504 -0.345
Shift : 0.000 0.000 0.000 -0.007 0.000 0.000 0.005 0.000 0.001 0.001
New value: -0.536 -0.609 -0.494 -0.421 -0.491 -0.476 -0.512 -0.387 -0.503 -0.344
Error : 0.043 0.044 0.043 0.042 0.044 0.044 0.044 0.044 0.046 0.046
Number : 1174 1252 1188 1176 1225 1223 1191 1227 1113 1166
Parameter: B1.91 B1.92 B1.93 B1.94 B1.95 B1.96 B1.97 B1.98 B1.99 B1.100
Old value: -0.540 -0.431 -0.434 -0.406 -0.399 -0.449 -0.427 -0.401 -0.427 -0.338
Shift : 0.000 -0.003 -0.001 -0.001 0.000 0.000 0.000 -0.001 0.000 0.000
New value: -0.540 -0.434 -0.435 -0.407 -0.399 -0.449 -0.427 -0.402 -0.427 -0.339
Error : 0.046 0.044 0.046 0.048 0.047 0.049 0.050 0.049 0.045 0.045
Number : 1139 1177 1122 1113 1107 1119 1101 1052 1091 1131
Parameter: B1.101 B1.102 B1.103 B1.104 B1.105 B1.106 B1.107 B1.108 B1.109 B1.110
Old value: -0.347 -0.422 -0.309 -0.350 -0.250 -0.243 -0.324 -0.295 -0.452 -0.303
Shift : -0.003 0.000 -0.001 0.006 -0.001 -0.001 0.013 0.001 0.000 0.000
New value: -0.350 -0.422 -0.310 -0.343 -0.252 -0.244 -0.311 -0.294 -0.453 -0.303
Error : 0.049 0.047 0.046 0.046 0.048 0.047 0.047 0.047 0.047 0.048
Number : 1128 1130 1163 1179 1160 1198 1150 1148 1193 1217
Parameter: B1.111 B1.112 B1.113 B1.114 B1.115 B1.116 B1.117 B1.118 B1.119 B1.120
Old value: -0.399 -0.210 -0.233 -0.282 -0.258 -0.395 -0.253 -0.205 -0.176 -0.251
Shift : 0.000 -0.002 -0.005 -0.001 0.000 0.000 0.000 -0.001 0.000 0.000
New value: -0.399 -0.212 -0.237 -0.283 -0.258 -0.395 -0.253 -0.206 -0.176 -0.250
Error : 0.047 0.046 0.044 0.045 0.045 0.047 0.044 0.046 0.046 0.045
Number : 1214 1190 1216 1252 1227 1234 1265 1226 1272 1261
Parameter: B1.121 B1.122 B1.123 B1.124 B1.125 B1.126 B1.127 B1.128 B1.129 B1.130
Old value: -0.450 -0.267 -0.254 -0.388 -0.268 -0.367 -0.260 -0.198 -0.292 -0.251
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.001 -0.008 0.001
New value: -0.450 -0.267 -0.254 -0.388 -0.267 -0.368 -0.257 -0.197 -0.299 -0.250
Error : 0.047 0.046 0.046 0.045 0.046 0.046 0.046 0.047 0.047 0.049
Number : 1237 1242 1240 1305 1254 1213 1256 1253 1215 1216
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: -0.252 -0.243 -0.206 -0.195 -0.117 1.000 0.989 0.999 0.995 1.017
Shift : 0.000 0.001 -0.005 0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.252 -0.242 -0.211 -0.194 -0.117 1.000 0.989 0.999 0.995 1.017
Error : 0.048 0.049 0.049 0.050 0.052 0.005 0.004 0.004 0.005 0.004
Number : 1188 1157 1153 1182 842 904 1185 1196 1209 1244
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: 1.006 1.028 1.017 1.028 1.028 1.024 1.036 1.033 1.043 1.032
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.006 1.028 1.017 1.028 1.028 1.024 1.036 1.033 1.043 1.032
Error : 0.004 0.004 0.005 0.005 0.004 0.005 0.005 0.004 0.004 0.004
Number : 1229 1230 1184 1181 1203 1151 1163 1135 1176 1182
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: 1.055 1.059 1.050 1.043 1.062 1.049 1.052 1.077 1.066 1.074
Shift : -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.054 1.059 1.050 1.043 1.062 1.049 1.053 1.078 1.066 1.074
Error : 0.005 0.005 0.004 0.005 0.005 0.004 0.004 0.005 0.004 0.005
Number : 1144 1135 1202 1153 1134 1181 1162 1157 1133 1147
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: 1.056 1.075 1.069 1.073 1.075 1.065 1.076 1.071 1.081 1.093
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
New value: 1.056 1.075 1.069 1.072 1.075 1.065 1.076 1.072 1.081 1.093
Error : 0.005 0.005 0.005 0.005 0.005 0.004 0.005 0.004 0.005 0.005
Number : 1138 1132 1160 1123 1154 1177 1084 1139 1134 1152
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: 1.087 1.075 1.088 1.080 1.085 1.098 1.093 1.093 1.101 1.106
Shift : 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000
New value: 1.087 1.075 1.088 1.080 1.085 1.097 1.093 1.093 1.101 1.106
Error : 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005
Number : 1089 1182 1079 1202 1129 1095 1118 1093 1148 1184
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: 1.107 1.106 1.107 1.119 1.118 1.122 1.136 1.126 1.135 1.150
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.107 1.106 1.107 1.119 1.117 1.122 1.136 1.126 1.135 1.150
Error : 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005
Number : 1127 1125 1143 1169 1132 1141 1154 1194 1162 1187
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: 1.141 1.163 1.163 1.176 1.179 1.169 1.180 1.201 1.200 1.214
Shift : 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.141 1.163 1.163 1.175 1.179 1.169 1.179 1.201 1.200 1.214
Error : 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.006 0.006
Number : 1182 1164 1127 1168 1194 1175 1179 1137 1150 1182
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: 1.223 1.219 1.227 1.243 1.246 1.256 1.261 1.258 1.277 1.266
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.224 1.219 1.227 1.243 1.246 1.256 1.261 1.258 1.277 1.266
Error : 0.006 0.005 0.006 0.006 0.006 0.006 0.006 0.006 0.006 0.006
Number : 1203 1179 1208 1200 1208 1203 1204 1239 1274 1267
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: 1.285 1.296 1.292 1.302 1.298 1.313 1.303 1.320 1.344 1.336
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000
New value: 1.285 1.296 1.292 1.302 1.298 1.313 1.303 1.320 1.343 1.336
Error : 0.006 0.006 0.006 0.006 0.006 0.006 0.006 0.006 0.006 0.006
Number : 1216 1192 1228 1231 1202 1174 1252 1188 1176 1225
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: 1.338 1.339 1.355 1.354 1.377 1.367 1.379 1.387 1.393 1.401
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.338 1.340 1.355 1.354 1.377 1.367 1.379 1.387 1.393 1.401
Error : 0.006 0.006 0.006 0.006 0.007 0.006 0.006 0.007 0.007 0.007
Number : 1223 1191 1227 1113 1166 1139 1177 1122 1113 1107
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: 1.397 1.398 1.398 1.409 1.411 1.421 1.411 1.433 1.424 1.438
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.397 1.398 1.398 1.408 1.411 1.421 1.411 1.433 1.425 1.438
Error : 0.007 0.007 0.007 0.006 0.006 0.007 0.007 0.007 0.007 0.007
Number : 1119 1101 1052 1091 1131 1128 1130 1163 1179 1160
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: 1.440 1.426 1.438 1.421 1.441 1.430 1.459 1.451 1.450 1.451
Shift : 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.440 1.427 1.438 1.421 1.441 1.430 1.459 1.451 1.450 1.451
Error : 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007
Number : 1198 1150 1148 1193 1217 1214 1190 1216 1252 1227
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: 1.433 1.452 1.456 1.463 1.449 1.436 1.464 1.463 1.453 1.461
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.433 1.452 1.456 1.463 1.449 1.436 1.464 1.463 1.453 1.461
Error : 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007
Number : 1234 1265 1226 1272 1261 1237 1242 1240 1305 1254
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: 1.446 1.470 1.476 1.462 1.483 1.478 1.490 1.497 1.499 1.529
Shift : 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.446 1.470 1.476 1.461 1.483 1.478 1.490 1.497 1.499 1.529
Error : 0.007 0.007 0.007 0.007 0.008 0.008 0.008 0.008 0.008 0.009
Number : 1213 1256 1253 1215 1216 1188 1157 1153 1182 842
Parameter: Y1.1 Y1.2 Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10
Old value: 0.008 0.002 0.000 -0.002 -0.001 0.003 0.000 -0.004 0.001 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: 0.008 0.002 0.000 -0.002 -0.001 0.003 0.000 -0.004 0.001 0.007
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 109646 109646 109646 109646 109646 109646 109646 109646 109646 109646
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 -0.004 0.001 0.008 0.000 -0.002 0.000 -0.003 0.001 0.010
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 -0.004 0.000 0.007 0.000 -0.002 0.000 -0.003 0.000 0.010
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 109646 109646 109646 109646 109646 109646 109646 109646 109646 109646
Parameter: Y1.21 Y1.22 Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30
Old value: -0.001 -0.002 -0.001 0.002 -0.002 0.005 -0.001 0.001 -0.005 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: -0.001 -0.002 -0.001 0.002 -0.002 0.005 -0.001 0.001 -0.005 0.003
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 109646 109646 109646 109646 109646 109646 109646 109646 109646 109646
Parameter: Y1.31 Y1.32 Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40
Old value: 0.000 -0.002 -0.003 -0.005 -0.001 -0.006 -0.002 0.001 0.002 0.010
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 -0.003 -0.005 -0.001 -0.006 -0.002 0.001 0.002 0.010
Error : 0.001 0.001 0.001 0.001 0.001 0.000 0.000 0.000 0.000 0.001
Number : 109646 109646 109646 109646 109646 109646 109646 109646 109646 109646
Parameter: Y1.41 Y1.42 Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: -0.005 -0.002 0.001 0.002 -0.004 -0.003 0.001 0.008
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.005 -0.002 0.001 0.002 -0.004 -0.003 0.001 0.008
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 109646 109646 109646 109646 109646 109646 109646 109646
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: -0.2 -0.3 -0.3 -0.3 -0.2 -0.3 -0.2 -0.3 -0.2 -0.3 -0.3 -0.3 -0.3 -0.2 -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: 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: -0.2 -0.2 -0.3 -0.3 -0.2 -0.3 -0.3 0.0 -0.2 -0.1 -0.2 -0.1 -0.1 -0.1 0.0
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 -0.1 -0.2 -0.1 0.0 0.0 -0.2 -0.1 -0.1 -0.2 -0.1 -0.1 -0.2 -0.1 -0.1
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: -0.2 -0.2 -0.2 -0.2 -0.3 -0.2 -0.2 -0.3 -0.3 -0.2 -0.4 -0.3 -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: 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: -0.5 -0.5 -0.3 -0.4 -0.4 -0.3 -0.5 -0.5 -0.4 -0.5 -0.4 -0.4 -0.5 -0.5 -0.6
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: -0.4 -0.4 -0.5 -0.5 -0.6 -0.5 -0.6 -0.5 -0.4 -0.5 -0.5 -0.5 -0.4 -0.5 -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: 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: -0.5 -0.4 -0.4 -0.4 -0.4 -0.4 -0.4 -0.4 -0.4 -0.3 -0.4 -0.4 -0.3 -0.3 -0.3
sd: 0.0 0.0 0.0 0.0 0.0 0.0 0.1 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: -0.2 -0.3 -0.3 -0.5 -0.3 -0.4 -0.2 -0.2 -0.3 -0.3 -0.4 -0.3 -0.2 -0.2 -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: 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: -0.5 -0.3 -0.3 -0.4 -0.3 -0.4 -0.3 -0.2 -0.3 -0.3 -0.3 -0.2 -0.2 -0.2 -0.1
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 0.1
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 0.989 0.999 0.995 1.017 1.006 1.028 1.017
(0.005) (0.004) (0.004) (0.005) (0.004) (0.004) (0.004) (0.005)
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
1.028 1.028 1.024 1.036 1.033 1.043 1.032 1.054
(0.005) (0.004) (0.005) (0.005) (0.004) (0.004) (0.004) (0.005)
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
1.059 1.050 1.043 1.062 1.049 1.053 1.078 1.066
(0.005) (0.004) (0.005) (0.005) (0.004) (0.004) (0.005) (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
1.074 1.056 1.075 1.069 1.072 1.075 1.065 1.076
(0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.004) (0.005)
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
1.072 1.081 1.093 1.087 1.075 1.088 1.080 1.085
(0.004) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005)
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
1.097 1.093 1.093 1.101 1.106 1.107 1.106 1.107
(0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005)
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
1.119 1.117 1.122 1.136 1.126 1.135 1.150 1.141
(0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005)
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
1.163 1.163 1.175 1.179 1.169 1.179 1.201 1.200
(0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.005) (0.006)
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
1.214 1.224 1.219 1.227 1.243 1.246 1.256 1.261
(0.006) (0.006) (0.005) (0.006) (0.006) (0.006) (0.006) (0.006)
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
1.258 1.277 1.266 1.285 1.296 1.292 1.302 1.298
(0.006) (0.006) (0.006) (0.006) (0.006) (0.006) (0.006) (0.006)
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
1.313 1.303 1.320 1.343 1.336 1.338 1.340 1.355
(0.006) (0.006) (0.006) (0.006) (0.006) (0.006) (0.006) (0.006)
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
1.354 1.377 1.367 1.379 1.387 1.393 1.401 1.397
(0.006) (0.007) (0.006) (0.006) (0.007) (0.007) (0.007) (0.007)
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
1.398 1.398 1.408 1.411 1.421 1.411 1.433 1.425
(0.007) (0.007) (0.006) (0.006) (0.007) (0.007) (0.007) (0.007)
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
1.438 1.440 1.427 1.438 1.421 1.441 1.430 1.459
(0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007)
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
1.451 1.450 1.451 1.433 1.452 1.456 1.463 1.449
(0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007)
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
1.436 1.464 1.463 1.453 1.461 1.446 1.470 1.476
(0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007)
Rotation 120.50 121.50 122.50 123.50 124.50 125.50 126.50 127.50
129 130 131 132 133 134 135
1.461 1.483 1.478 1.490 1.497 1.499 1.529
(0.007) (0.008) (0.008) (0.008) (0.008) (0.008) (0.009)
Rotation 128.50 129.50 130.50 131.50 132.50 133.50 134.50
Spherical harmonic expansion coefficients in SECONDARY beam frame
0.008 0.002 0.000 -0.002 -0.001 0.003 0.000 -0.004 0.001 0.007
0.000 -0.004 0.000 0.007 0.000 -0.002 0.000 -0.003 0.000 0.010
-0.001 -0.002 -0.001 0.002 -0.002 0.005 -0.001 0.001 -0.005 0.003
0.000 -0.002 -0.003 -0.005 -0.001 -0.006 -0.002 0.001 0.002 0.010
-0.005 -0.002 0.001 0.002 -0.004 -0.003 0.001 0.008
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 = 9049.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 75138 2.198 0.145
Data within expected delta 0.90: 47478 1.767 0.145
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 135218 2.404 0.056
Data within expected delta 0.90: 85442 1.812 0.119
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.7671 1.8123
==========================================
================================================================================
================================================================================
================================================================================
------ 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_7_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
54.3176 58.2226 66.6710 90.0000 90.0000 90.0000
0.97940
* Number of Columns = 9
* Number of Reflections = 32715
* 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)
54.3176 58.2226 66.6710 90.0000 90.0000 90.0000
* Resolution Range :
0.00119 0.51515 ( 28.929 - 1.393 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P212121' (number 19)
Number of observations read : 219770
Number of unique reflections read : 32798
Number of observations output : 32715
Number of outliers rejected : 1035
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 1971
(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 228 0 14.960 0.430
Negative < 5sigma 44 0
BG gradient too large 37 0 0.076 0.030
Profile-fitted overloads 821 0
Spots on edge 8847 0
Statistics below are accumulated from:- 28747 unique reflections, 134183 observations
(of which 74879 are fully recorded, 59304 are summed partials, 0 are scaled partials)
this excludes 3968 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
1775 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 1.03 1.02 1.02 1.02 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.07 1.07 1.07
3.33 1.02 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.07 1.07 1.07
2.72 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07
2.36 1.01 1.01 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.05 1.04 1.05 1.06 1.06 1.06 1.07 1.07 1.07
2.11 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07
1.92 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.07 1.07 1.07 1.08
1.78 1.02 1.02 1.02 1.03 1.03 1.04 1.03 1.04 1.05 1.05 1.05 1.06 1.07 1.06 1.07 1.08 1.08 1.08
1.67 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.08
1.57 1.02 1.03 1.03 1.04 1.04 1.05 1.04 1.05 1.05 1.06 1.06 1.07 1.08 1.07 1.09 1.09 1.08 1.09
1.49 1.03 1.04 1.04 1.05 1.04 1.06 1.05 1.06 1.06 1.07 1.07 1.07 1.09 1.08 1.09 1.09 1.09 1.09
Overall 1.02 1.02 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.08 1.08 1.08
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
4.71 1.06 1.07 1.07 1.06 1.07 1.08 1.08 1.06 1.07 1.07 1.07 1.07 1.06 1.07 1.06 1.07 1.08 1.07
3.33 1.06 1.08 1.06 1.07 1.08 1.08 1.07 1.07 1.07 1.08 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.08
2.72 1.06 1.07 1.07 1.07 1.08 1.08 1.07 1.07 1.08 1.08 1.08 1.07 1.08 1.08 1.08 1.08 1.09 1.09
2.36 1.07 1.08 1.07 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.09 1.08 1.08 1.09 1.09 1.09
2.11 1.07 1.08 1.07 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.09
1.92 1.08 1.08 1.08 1.09 1.08 1.08 1.08 1.08 1.08 1.08 1.09 1.08 1.10 1.09 1.10 1.09 1.09 1.09
1.78 1.08 1.08 1.08 1.09 1.08 1.09 1.08 1.09 1.09 1.09 1.09 1.08 1.10 1.10 1.10 1.10 1.09 1.09
1.67 1.09 1.09 1.09 1.10 1.08 1.09 1.08 1.09 1.09 1.09 1.09 1.08 1.10 1.10 1.10 1.10 1.09 1.10
1.57 1.09 1.09 1.09 1.10 1.08 1.09 1.08 1.09 1.08 1.09 1.09 1.08 1.11 1.10 1.10 1.10 1.09 1.09
1.49 1.10 1.10 1.09 1.11 1.08 1.09 1.08 1.09 1.09 1.09 1.09 1.08 1.11 1.10 1.11 1.10 1.09 1.09
Overall 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.09
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
4.71 1.06 1.07 1.07 1.07 1.08 1.08 1.07 1.08 1.08 1.09 1.09 1.09 1.10 1.10 1.10 1.11 1.11 1.11
3.33 1.07 1.08 1.07 1.08 1.08 1.08 1.08 1.09 1.09 1.09 1.10 1.10 1.10 1.11 1.11 1.12 1.12 1.13
2.72 1.08 1.09 1.08 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.14
2.36 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.11 1.11 1.11 1.11 1.12 1.13 1.13 1.14 1.14 1.15
2.11 1.09 1.10 1.09 1.10 1.10 1.10 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.13 1.14 1.14 1.15 1.16
1.92 1.10 1.10 1.09 1.10 1.11 1.10 1.11 1.12 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.15 1.16 1.17
1.78 1.10 1.11 1.10 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.17 1.18
1.67 1.10 1.11 1.10 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.15 1.16 1.16 1.18 1.19
1.57 1.10 1.11 1.10 1.11 1.10 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.16 1.16 1.16 1.19 1.19
1.49 1.11 1.10 1.10 1.11 1.11 1.11 1.12 1.13 1.13 1.13 1.14 1.15 1.14 1.16 1.17 1.17 1.19 1.20
Overall 1.09 1.10 1.09 1.10 1.10 1.10 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.14 1.14 1.15 1.16 1.16
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
4.71 1.13 1.13 1.14 1.14 1.15 1.16 1.15 1.16 1.18 1.18 1.19 1.20 1.20 1.21 1.22 1.23 1.24 1.24
3.33 1.14 1.14 1.15 1.15 1.16 1.17 1.17 1.18 1.19 1.19 1.20 1.21 1.22 1.22 1.23 1.24 1.25 1.26
2.72 1.15 1.15 1.16 1.16 1.17 1.18 1.18 1.19 1.20 1.20 1.22 1.22 1.23 1.24 1.24 1.25 1.26 1.27
2.36 1.16 1.16 1.17 1.17 1.18 1.19 1.19 1.20 1.21 1.22 1.23 1.23 1.24 1.25 1.26 1.27 1.27 1.28
2.11 1.16 1.17 1.18 1.18 1.19 1.19 1.21 1.21 1.22 1.23 1.24 1.25 1.25 1.27 1.27 1.28 1.29 1.29
1.92 1.17 1.18 1.19 1.19 1.20 1.20 1.22 1.23 1.23 1.24 1.25 1.26 1.27 1.28 1.28 1.30 1.30 1.31
1.78 1.18 1.19 1.20 1.20 1.21 1.21 1.23 1.24 1.24 1.25 1.26 1.27 1.28 1.30 1.29 1.31 1.31 1.32
1.67 1.19 1.20 1.21 1.21 1.22 1.22 1.25 1.26 1.25 1.26 1.28 1.28 1.30 1.31 1.31 1.32 1.33 1.34
1.57 1.19 1.21 1.21 1.22 1.22 1.23 1.25 1.27 1.26 1.28 1.29 1.29 1.31 1.33 1.32 1.34 1.34 1.35
1.49 1.20 1.22 1.22 1.22 1.23 1.24 1.27 1.29 1.27 1.29 1.30 1.30 1.33 1.34 1.34 1.35 1.36 1.37
Overall 1.17 1.17 1.18 1.19 1.19 1.20 1.21 1.23 1.23 1.24 1.25 1.25 1.26 1.28 1.28 1.29 1.30 1.31
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
4.71 1.24 1.26 1.26 1.27 1.28 1.28 1.28 1.29 1.29 1.29 1.30 1.32 1.32 1.32 1.33 1.34 1.34 1.36
3.33 1.26 1.27 1.27 1.28 1.29 1.29 1.30 1.30 1.31 1.31 1.32 1.34 1.34 1.34 1.34 1.35 1.35 1.37
2.72 1.27 1.28 1.29 1.29 1.30 1.31 1.31 1.32 1.32 1.33 1.33 1.35 1.35 1.35 1.36 1.36 1.37 1.38
2.36 1.29 1.30 1.30 1.31 1.31 1.32 1.33 1.33 1.34 1.34 1.35 1.36 1.37 1.37 1.37 1.37 1.38 1.39
2.11 1.30 1.31 1.32 1.32 1.33 1.34 1.35 1.35 1.36 1.36 1.36 1.38 1.38 1.38 1.39 1.39 1.40 1.40
1.92 1.32 1.33 1.34 1.34 1.34 1.36 1.36 1.37 1.38 1.38 1.38 1.39 1.40 1.40 1.40 1.40 1.41 1.41
1.78 1.33 1.34 1.36 1.35 1.36 1.37 1.38 1.39 1.40 1.40 1.40 1.41 1.41 1.41 1.42 1.42 1.43 1.43
1.67 1.35 1.36 1.38 1.37 1.37 1.39 1.40 1.41 1.42 1.42 1.42 1.42 1.43 1.43 1.44 1.43 1.45 1.44
1.57 1.37 1.37 1.39 1.39 1.39 1.41 1.42 1.43 1.44 1.45 1.44 1.44 1.45 1.45 1.47 1.45 1.48 1.46
1.49 1.39 1.39 1.41 1.40 1.41 1.43 1.44 1.45 1.46 1.47 1.47 1.46 1.48 1.48 1.49 1.47 1.50 1.48
Overall 1.31 1.32 1.33 1.33 1.34 1.35 1.36 1.36 1.37 1.38 1.38 1.39 1.39 1.39 1.40 1.40 1.41 1.41
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
4.71 1.36 1.36 1.37 1.38 1.39 1.38 1.39 1.38 1.39 1.39 1.40 1.40 1.41 1.41 1.42 1.42 1.41 1.42
3.33 1.37 1.37 1.38 1.39 1.39 1.40 1.39 1.39 1.40 1.40 1.41 1.41 1.42 1.42 1.42 1.43 1.42 1.43
2.72 1.38 1.39 1.39 1.40 1.41 1.41 1.41 1.41 1.41 1.41 1.42 1.42 1.43 1.43 1.43 1.43 1.43 1.43
2.36 1.40 1.40 1.41 1.41 1.42 1.42 1.42 1.42 1.43 1.43 1.43 1.43 1.44 1.44 1.44 1.44 1.44 1.44
2.11 1.42 1.42 1.42 1.43 1.43 1.44 1.44 1.43 1.44 1.44 1.44 1.45 1.45 1.45 1.45 1.45 1.45 1.45
1.92 1.43 1.43 1.44 1.44 1.45 1.45 1.45 1.45 1.46 1.45 1.46 1.46 1.46 1.46 1.46 1.46 1.46 1.47
1.78 1.45 1.45 1.46 1.46 1.46 1.47 1.47 1.46 1.47 1.47 1.47 1.48 1.48 1.48 1.47 1.47 1.47 1.48
1.67 1.47 1.47 1.47 1.48 1.48 1.49 1.49 1.48 1.49 1.48 1.49 1.50 1.49 1.49 1.49 1.48 1.49 1.49
1.57 1.50 1.49 1.50 1.49 1.50 1.51 1.51 1.50 1.52 1.50 1.51 1.52 1.51 1.51 1.50 1.50 1.50 1.51
1.49 1.52 1.51 1.52 1.52 1.52 1.53 1.53 1.52 1.54 1.52 1.52 1.54 1.53 1.53 1.52 1.51 1.52 1.53
Overall 1.43 1.43 1.44 1.44 1.44 1.45 1.45 1.45 1.45 1.45 1.46 1.46 1.46 1.46 1.46 1.46 1.46 1.47
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
4.71 1.41 1.42 1.42 1.44 1.43 1.43 1.43 1.42 1.43 1.44 1.44 1.43 1.42 1.44 1.44 1.44 1.44 1.43
3.33 1.42 1.43 1.43 1.44 1.44 1.44 1.44 1.43 1.44 1.44 1.45 1.44 1.44 1.45 1.45 1.45 1.45 1.45
2.72 1.43 1.44 1.44 1.45 1.45 1.45 1.45 1.44 1.45 1.45 1.45 1.45 1.45 1.46 1.46 1.47 1.47 1.46
2.36 1.45 1.45 1.45 1.46 1.45 1.46 1.46 1.46 1.46 1.46 1.46 1.46 1.47 1.48 1.48 1.48 1.48 1.48
2.11 1.46 1.46 1.47 1.47 1.46 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.48 1.49 1.49 1.50 1.49 1.49
1.92 1.48 1.48 1.48 1.48 1.48 1.48 1.48 1.49 1.48 1.48 1.48 1.48 1.50 1.50 1.50 1.51 1.51 1.51
1.78 1.50 1.49 1.49 1.49 1.48 1.49 1.49 1.50 1.50 1.49 1.49 1.49 1.52 1.52 1.51 1.53 1.52 1.52
1.67 1.51 1.51 1.51 1.50 1.50 1.51 1.51 1.51 1.51 1.50 1.50 1.50 1.53 1.53 1.52 1.54 1.53 1.53
1.57 1.53 1.53 1.53 1.51 1.51 1.52 1.52 1.53 1.52 1.51 1.51 1.51 1.55 1.54 1.53 1.56 1.54 1.54
1.49 1.55 1.54 1.55 1.53 1.52 1.53 1.53 1.54 1.54 1.51 1.52 1.52 1.56 1.55 1.54 1.57 1.55 1.56
Overall 1.48 1.47 1.48 1.48 1.47 1.48 1.48 1.48 1.48 1.47 1.48 1.48 1.50 1.50 1.50 1.51 1.50 1.50
Rotation 127 128 129 130 131 132 133 134 135
dmax
4.71 1.45 1.45 1.44 1.46 1.46 1.47 1.47 1.48 1.50
3.33 1.46 1.46 1.46 1.47 1.47 1.48 1.49 1.49 1.51
2.72 1.47 1.48 1.47 1.49 1.49 1.50 1.50 1.51 1.52
2.36 1.49 1.49 1.49 1.50 1.50 1.51 1.52 1.52 1.54
2.11 1.50 1.50 1.50 1.51 1.52 1.53 1.53 1.53 1.55
1.92 1.51 1.51 1.52 1.52 1.53 1.54 1.54 1.55 1.56
1.78 1.53 1.52 1.53 1.54 1.54 1.55 1.55 1.55 1.57
1.67 1.54 1.53 1.54 1.55 1.54 1.55 1.56 1.56 1.56
1.57 1.55 1.53 1.54 1.55 1.56 1.56 1.56 1.56 1.56
1.49 1.55 1.54 1.55 1.56 1.56 1.57 1.57 1.56 1.57
Overall 1.51 1.50 1.51 1.52 1.52 1.53 1.53 1.54 1.55
Spherical harmonic absorption correction(SECONDARY or ABSORPTION) for run 1
Minimum and maximum values: 0.957 1.040
Average values by polar coordinates Phi & Theta
Theta 0.00 18.00 36.00 54.00 72.00 90.00 108.00 126.00 144.00 162.00 180.00
Phi
0.0 1.029 1.009 0.984 1.007 1.024
20.0 1.038 1.028 1.013 1.024 1.029
180.0 0.970 0.960 0.981
200.0 0.974 0.986 0.990 0.991 0.988
220.0 0.977 1.003 1.017 1.004 0.989
240.0 0.991 1.007 1.016 1.018 1.009
260.0 1.009 1.013 1.016 1.028 1.023
280.0 1.014 1.017 1.019 1.016 1.001
300.0 1.009 1.017 1.021 1.003 0.980
320.0 1.010 1.013 1.015 1.009 0.995
340.0 1.014 0.999 0.984 1.003 1.014
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 -0.301 1.2736 1.2420 138151 1035
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 9735.0 997.5 74879 59304 997.5 9.76 0.037 134183 1035 0 0.008
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: 0.037 0.032 0.037 0.000 0 9735. 997.5 9.8 444. 32.3 134183 28747 2599 0.001 53834
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 0.037 0.032 0.000 0 9735. 997.5 9.8 444.5 134183 28747 2599 0.001 53834 11.2
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 138151 32715 3114 93.3 93.3 4.2 0.0 0.0 0.0 0.042 0.042 0.037 0.019 0.019 0.050 0.050
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 1.76708 0.00000 0.02000 1.81228 0.00000 0.02000
TOTALS:
0 -208. 238251. 18348. 74879 0.04 1.11 17927. 59304 -0.01 1.23
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 4 4 9 10 13 35 67 71 77 54 57 29 10 8 6 5 5 0 0
307 4 4 8 9 11 8 11 48 66 57 59 45 14 11 15 13 8 6 5 0
460 5 7 12 13 14 9 9 23 40 67 44 24 9 9 12 18 16 6 7 0
614 8 7 12 11 9 9 7 9 12 38 14 13 10 8 7 9 15 10 6 0
768 7 9 12 10 9 8 7 10 23 25 19 13 10 7 8 9 12 14 6 0
921 9 9 11 9 8 7 10 20 53 43 25 13 19 8 8 9 10 10 9 0
1075 24 8 10 9 8 14 65 21 25 41 18 40 95 23 10 10 8 12 29 0
1228 18 9 8 9 8 16 40 10 12 21 10 23 60 18 10 8 10 14 29 0
1382 7 7 8 7 9 16 16 12 18 268 13 10 9 16 12 7 8 7 10 0
1536 7 7 8 7 15 22 15 10 13 136 76 8 12 26 17 9 9 7 7 0
1689 10 7 7 7 9 14 10 10 17 10 43 11 15 17 11 8 10 8 9 0
1843 20 10 8 10 8 14 44 20 11 27 11 17 42 17 9 9 10 11 25 0
1996 29 7 9 9 11 24 101 45 18 19 23 30 74 15 9 9 8 12 29 0
2150 10 11 14 8 9 8 27 11 13 37 54 15 18 6 9 10 13 11 11 0
2304 7 12 17 8 8 9 9 10 9 23 17 7 8 7 10 14 18 14 8 0
2457 6 7 17 9 9 8 11 11 11 28 13 11 10 9 8 14 18 10 8 0
2611 7 9 21 23 20 16 15 24 26 57 39 23 10 8 12 15 19 10 6 0
2764 5 7 10 11 21 18 18 37 51 59 61 44 20 11 8 9 12 6 4 0
2918 0 6 6 9 8 13 30 48 41 111 50 59 46 10 10 9 7 4 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 -3 -4 -5 -13 -20 -21 -23 -14 -13 -9 -1 0 -1 -1 -3 0 0
307 0 0 2 1 3 1 -4 -16 -18 -12 -11 -7 -3 4 5 2 1 -2 -2 0
460 -1 3 6 5 7 4 -1 -8 -12 -19 -7 -2 0 3 6 7 5 0 -3 0
614 -3 -1 5 1 1 -1 -2 -1 -1 -11 0 3 -4 -3 -2 0 8 4 1 0
768 -3 2 6 2 3 2 -1 5 11 5 7 6 -2 -1 0 -1 6 6 0 0
921 -3 4 6 3 4 2 -4 9 19 9 7 2 -9 -1 2 -1 4 4 -2 0
1075 -8 1 3 -1 0 -6 -21 -2 6 2 0 -14 -28 -10 -2 -2 0 -4 -11 0
1228 -7 -1 0 -5 -2 -2 -14 -1 -1 -4 -4 -8 -20 -5 -2 -2 -2 -6 -12 0
1382 -2 0 3 1 3 6 2 2 -1 -10 -3 -3 -1 6 6 2 2 -1 -5 0
1536 -2 0 3 1 7 10 6 2 2 0 1 -1 2 11 9 3 3 1 -2 0
1689 -3 0 2 0 4 6 3 4 1 1 2 1 0 6 5 2 4 1 -3 0
1843 -9 -4 -1 -5 -2 -4 -16 -2 2 -2 -1 -2 -14 -3 0 -1 1 -3 -9 0
1996 -12 -1 2 -3 -3 -11 -29 -17 -2 -1 6 -7 -23 -6 0 1 1 -2 -11 0
2150 -3 5 7 -1 2 1 -12 -6 1 11 19 3 -7 1 5 6 6 4 -2 0
2304 -2 5 8 0 1 2 -3 -2 2 4 5 1 -4 2 5 6 8 5 -2 0
2457 -1 2 7 -1 0 0 -4 -4 0 -11 -7 -5 -4 0 2 4 6 0 -3 0
2611 4 5 10 10 9 7 1 -8 -6 -16 -13 -9 -2 3 5 7 9 5 1 0
2764 3 3 5 2 8 7 -2 -10 -14 -20 -18 -15 -6 3 3 3 5 2 0 0
2918 0 4 1 -2 0 -2 -9 -15 -11 -30 -17 -18 -14 -3 -1 -1 1 1 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 0 107 279 283 281 256 164 131 55 17 55 141 160 252 267 241 239 136 0 0
307 131 359 377 388 358 323 204 189 87 17 89 172 208 310 351 354 334 305 150 0
460 338 436 446 438 402 352 227 219 137 32 105 202 228 341 403 438 420 363 305 0
614 412 495 507 477 438 366 255 228 142 66 131 224 238 373 431 462 507 481 355 0
768 467 533 545 504 463 421 268 254 163 78 145 237 268 395 455 511 534 550 429 0
921 529 594 569 539 505 436 295 267 162 73 132 242 283 428 490 539 561 596 503 0
1075 445 476 473 462 413 375 233 229 117 54 98 209 187 357 402 440 464 462 425 0
1228 563 636 634 599 541 478 318 283 171 86 141 262 278 449 518 556 599 632 554 0
1382 598 654 624 608 566 482 324 290 171 60 142 269 275 442 525 559 614 627 590 0
1536 1192 1324 1307 1218 1134 990 641 612 325 149 267 537 584 918 1064 1189 1287 1318 1188 0
1689 579 654 645 598 560 487 304 297 185 61 142 277 300 459 547 603 639 650 604 0
1843 582 634 621 589 543 478 311 289 165 87 148 263 286 459 532 574 614 650 567 0
1996 433 489 477 448 406 373 189 217 119 56 107 208 201 361 402 457 466 480 447 0
2150 521 582 569 537 501 431 298 264 166 81 127 242 284 421 499 514 563 593 530 0
2304 453 558 536 504 468 407 264 252 157 85 142 236 258 397 451 510 524 556 499 0
2457 352 483 496 474 437 373 243 235 148 67 135 220 244 363 421 461 502 511 453 0
2611 277 376 424 434 398 336 234 207 131 43 116 195 230 322 402 428 461 471 397 0
2764 104 308 320 350 359 326 207 186 107 35 85 183 194 308 355 388 416 412 190 0
2918 0 86 235 229 237 234 174 145 73 8 67 127 151 248 288 308 328 177 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: 75138 1.165 0.029
Data within expected delta 0.90: 47478 0.977 0.059
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 60080 1.428 -0.095
Data within expected delta 0.90: 37964 1.018 0.021
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 69371 1.141 -0.001
Data within expected delta 0.90: 43835 0.942 0.021
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.7671 1.7256 1.6643 1.8123 1.8450
================================================================================
Summary data for Project: Unspecified Crystal: Unspecified Dataset: Unspecified
Overall OuterShell
Low resolution limit 28.93 1.57
High resolution limit 1.49 1.49
Rmerge 0.037 0.060
Rmeas (within I+/I-) 0.042 0.077
Rmeas (all I+ & I-) 0.042 0.077
Rpim (within I+/I-) 0.019 0.048
Rpim (all I+ & I-) 0.019 0.048
Fractional partial bias 0.001 0.002
Total number of observations 138151 6195
Total number unique 32715 3350
Mean((I)/sd(I)) 32.3 9.7
Completeness 93.3 67.1
Multiplicity 4.2 1.8
================================================================================
Scala: ** Normal termination **
Times: User: 52.4s System: 0.3s Elapsed: 0:52