プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.97625 Å / 相対比: 1
反射
解像度: 1.425→50.196 Å / Num. obs: 74469 / % possible obs: 99.3 % / 冗長度: 6.98 % 詳細: Some remarks regarding the mmCIF items written, the PDB Exchange Dictionary (PDBx/mmCIF) Version 5.0 supporting the data files in the current PDB archive (dictionary version 5.325, last ...詳細: Some remarks regarding the mmCIF items written, the PDB Exchange Dictionary (PDBx/mmCIF) Version 5.0 supporting the data files in the current PDB archive (dictionary version 5.325, last updated 2020-04-13: http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Index/) and the actual quantities provided by MRFANA (https://github.com/githubgphl/MRFANA) from the autoPROC package (https://www.globalphasing.com/autoproc/). In general, the mmCIF categories here should provide items that are currently used in the PDB archive. If there are alternatives, the one recommended by the PDB developers has been selected. The distinction between *_all and *_obs quantities is not always clear: often only one version is actively used within the PDB archive (or is the one recommended by PDB developers). The intention of distinguishing between classes of reflections before and after some kind of observation criterion was applied, can in principle be useful - but such criteria change in various ways throughout the data processing steps (rejection of overloaded or too partial reflections, outlier/misfit rejections during scaling etc) and there is no retrospect computation of data scaling/merging statistics for the reflections used in the final refinement (where another observation criterion might have been applied). Typical data processing will usually only provide one version of statistics at various stages and these are given in the recommended item here, irrespective of the "_all" and "_obs" connotation, see e.g. the use of _reflns.pdbx_Rmerge_I_obs, _reflns.pdbx_Rrim_I_all and _reflns.pdbx_Rpim_I_all. Please note that all statistics related to "merged intensities" (or "merging") are based on inverse-variance weighting of the individual measurements making up a symmetry-unique reflection. This is standard for several decades now, even if some of the dictionary definitions seem to suggest that a simple "mean" or "average" intensity is being used instead. R-values are always given for all symmetry-equivalent reflections following Friedel's law, i.e. Bijvoet pairs are not treated separately (since we want to describe the overall mean intensity and not the mean I(+) and I(-) here). The Rrim metric is identical to the Rmeas R-value and only differs in name. _reflns.pdbx_number_measured_all is the number of measured intensities just before the final merging step (at which point no additional rejection takes place). _reflns.number_obs is the number of symmetry-unique observations, i.e. the result of merging those measurements via inverse-variance weighting. _reflns.pdbx_netI_over_sigmaI is based on the merged intensities (_reflns.number_obs) as expected. _reflns.pdbx_redundancy is synonymous with "multiplicity". The per-shell item _reflns_shell.number_measured_all corresponds to the overall value _reflns.pdbx_number_measured_all. The per-shell item _reflns_shell.number_unique_all corresponds to the overall value _reflns.number_obs. The per-shell item _reflns_shell.percent_possible_all corresponds to the overall value _reflns.percent_possible_obs. The per-shell item _reflns_shell.meanI_over_sigI_obs corresponds to the overall value given as _reflns.pdbx_netI_over_sigmaI. But be aware of the incorrect definition of the former in the current dictionary! CC1/2: 0.999 / CC1/2 anomalous: 0.166 / Rmerge(I) obs: 0.0498 / Rpim(I) all: 0.0202 / Rrim(I) all: 0.0538 / AbsDiff over sigma anomalous: 0.844 / Net I/σ(I): 17.51 / Num. measured all: 519663 / % possible anomalous: 97.6 / Redundancy anomalous: 3.56
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. measured obs
Num. unique all
Num. unique obs
CC1/2
CC1/2 anomalous
Rpim(I) all
Rrim(I) all
AbsDiff over sigma anomalous
% possible anomalous
Redundancy anomalous
% possible all
3.868-50.196
6.92
0.035
51
26402
26402
3813
3813
0.999
0.211
0.0142
0.0378
1.22
97
3.63
99.7
3.07-3.868
7.01
0.035
46.75
26438
26438
3770
3770
0.999
0.099
0.0142
0.0378
1.041
97.5
3.62
99.9
2.682-3.07
6.96
0.0411
39.25
26125
26125
3755
3755
0.998
0.153
0.0167
0.0444
1.075
97.8
3.57
99.9
2.437-2.682
7.03
0.0491
34.1
26275
26275
3737
3737
0.998
0.11
0.0199
0.053
1.014
99.3
3.57
99.9
2.262-2.437
7.07
0.056
29.78
26743
26743
3780
3780
0.997
0.086
0.0226
0.0604
1.001
99.3
3.59
99.9
2.129-2.262
7.13
0.0628
26.48
26693
26693
3746
3746
0.997
0.084
0.0253
0.0678
0.948
99.5
3.61
99.9
2.022-2.129
7.02
0.0743
22.38
26315
26315
3751
3751
0.996
0.08
0.0301
0.0802
0.907
99.1
3.56
99.8
1.934-2.022
6.69
0.0912
17.76
24961
24961
3729
3729
0.995
0.044
0.038
0.099
0.871
97.8
3.42
99.7
1.86-1.934
6.89
0.1117
14.98
25668
25668
3727
3727
0.993
0.045
0.0457
0.1208
0.862
97.8
3.51
99.6
1.796-1.86
6.91
0.1414
11.86
25709
25709
3721
3721
0.99
0.089
0.0576
0.1528
0.818
96.8
3.54
99.4
1.739-1.796
6.91
0.1671
9.97
25634
25634
3710
3710
0.987
0.017
0.0679
0.1806
0.789
96.8
3.54
99.2
1.69-1.739
6.96
0.1956
8.68
25762
25762
3702
3702
0.982
-0.002
0.0793
0.2113
0.748
97.1
3.55
99.1
1.645-1.69
6.96
0.2351
7.15
25951
25951
3731
3731
0.974
0.013
0.0951
0.2539
0.751
97.4
3.54
99.3
1.605-1.645
6.99
0.2896
5.84
25798
25798
3689
3689
0.966
0.031
0.1169
0.3126
0.741
96.8
3.56
98.8
1.569-1.605
7.01
0.3235
5.23
25706
25706
3667
3667
0.953
0.008
0.1304
0.3492
0.719
97.6
3.56
99
1.535-1.569
7.02
0.3983
4.37
26272
26272
3744
3744
0.931
-0.004
0.1603
0.4297
0.707
97.5
3.56
98.6
1.504-1.535
7.04
0.4743
3.76
25576
25576
3635
3635
0.912
-0.011
0.1907
0.5116
0.685
97.4
3.56
98.6
1.476-1.504
7.04
0.5525
3.2
26080
26080
3703
3703
0.892
-0.018
0.2219
0.5959
0.664
97.4
3.57
98.5
1.45-1.476
7.04
0.6748
2.66
25956
25956
3689
3689
0.85
-0.011
0.2705
0.7277
0.665
96.8
3.58
98.3
1.425-1.45
6.98
0.7946
2.24
25599
25599
3670
3670
0.792
0.008
0.3198
0.8574
0.654
96.2
3.55
98.1
-
解析
ソフトウェア
名称
バージョン
分類
autoPROC
dataprocessing
XDS
Jan10, 2022
データ削減
Aimless
0.7.7
データスケーリング
TRUNCATE
7.1.015
dataprocessing
BUSTER
2.10.4
精密化
精密化
構造決定の手法: フーリエ合成 / 解像度: 1.425→20.29 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.961 / SU R Cruickshank DPI: 0.066 / 交差検証法: THROUGHOUT / SU R Blow DPI: 0.07 / SU Rfree Blow DPI: 0.067 / SU Rfree Cruickshank DPI: 0.064