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: 2.381→59.446 Å / Num. obs: 19992 / % possible obs: 100 % / 冗長度: 13.36 % 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: 0.997 / CC1/2 anomalous: 0.096 / Rmerge(I) obs: 0.1386 / Rpim(I) all: 0.0393 / Rrim(I) all: 0.1442 / AbsDiff over sigma anomalous: 0.863 / Net I/σ(I): 16.99 / Num. measured all: 267045 / % possible anomalous: 100 / Redundancy anomalous: 7.15
反射 シェル
% possible anomalous: 100
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
Redundancy anomalous
% possible all
6.461-59.446
12.12
0.0441
45.67
13351
13351
1102
1102
0.997
0.423
0.0136
0.0463
1.367
7.23
99.7
5.129-6.461
12.86
0.065
37.16
13337
13337
1037
1037
0.998
0.226
0.0187
0.0677
1.184
7.2
100
4.481-5.129
13.03
0.062
38.31
13204
13204
1013
1013
0.998
0.105
0.0178
0.0646
1.025
7.1
100
4.071-4.481
13.16
0.0718
34.76
13421
13421
1020
1020
0.999
-0.03
0.0204
0.0747
0.958
7.14
100
3.78-4.071
13.43
0.0895
30.88
13529
13529
1007
1007
0.998
0.054
0.0251
0.093
0.89
7.23
100
3.557-3.78
13.41
0.1371
25.04
13555
13555
1011
1011
0.997
-0.073
0.0389
0.1426
0.922
7.19
100
3.379-3.557
13.79
0.1467
21.71
13678
13678
992
992
0.996
-0.083
0.041
0.1525
0.867
7.36
100
3.232-3.379
13.43
0.1881
17.84
13307
13307
991
991
0.995
-0.072
0.0533
0.1956
0.794
7.14
100
3.107-3.232
12.97
0.2255
15.17
12854
12854
991
991
0.995
-0.019
0.0648
0.2348
0.824
6.91
100
3-3.107
13.36
0.285
12.86
13298
13298
995
995
0.992
0.048
0.0806
0.2963
0.859
7.09
100
2.906-3
13.46
0.3458
10.56
13301
13301
988
988
0.991
-0.006
0.0972
0.3594
0.812
7.13
100
2.823-2.906
13.4
0.4605
8.4
13157
13157
982
982
0.984
-0.089
0.1298
0.4787
0.759
7.08
100
2.749-2.823
13.45
0.5467
7.34
13368
13368
994
994
0.979
0.016
0.1537
0.5682
0.816
7.1
100
2.682-2.749
13.52
0.678
5.7
13481
13481
997
997
0.962
-0.022
0.1899
0.7045
0.756
7.13
100
2.621-2.682
13.64
0.6843
5.28
13022
13022
955
955
0.962
0.013
0.1911
0.7109
0.803
7.15
100
2.565-2.621
13.55
0.8241
4.49
13455
13455
993
993
0.928
0.048
0.2306
0.8563
0.79
7.16
100
2.514-2.565
13.7
1.0055
3.76
13535
13535
988
988
0.913
0.04
0.2801
1.0444
0.743
7.17
100
2.466-2.514
13.66
1.1045
3.25
13357
13357
978
978
0.892
-0.014
0.3079
1.1472
0.741
7.18
100
2.422-2.466
13.7
1.3062
2.65
13234
13234
966
966
0.84
0.013
0.3638
1.3566
0.716
7.16
100
2.381-2.422
13.71
1.3901
2.42
13601
13601
992
992
0.783
-0.039
0.3864
1.4435
0.739
7.18
100
-
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: 2.381→59.45 Å / Cor.coef. Fo:Fc: 0.919 / Cor.coef. Fo:Fc free: 0.904 / SU R Cruickshank DPI: 0.364 / 交差検証法: THROUGHOUT / SU R Blow DPI: 0.392 / SU Rfree Blow DPI: 0.243 / SU Rfree Cruickshank DPI: 0.24