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: 1.574→46.418 Å / Num. obs: 54902 / % possible obs: 99.3 % / 冗長度: 6.9 % 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: 0.998 / CC1/2 anomalous: -0.061 / Rmerge(I) obs: 0.1091 / Rpim(I) all: 0.0451 / Rrim(I) all: 0.1182 / AbsDiff over sigma anomalous: 0.768 / Net I/σ(I): 13.33 / Num. measured all: 378678 / % possible anomalous: 97.6 / Redundancy anomalous: 3.53
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
4.27-46.418
6.71
0.0516
31.9
18786
18786
2800
2800
0.996
-0.001
0.0217
0.056
0.905
98.1
3.49
99.5
3.39-4.27
6.86
0.0494
30.77
18971
18971
2764
2764
0.997
-0.14
0.0204
0.0535
0.766
98.4
3.52
99.6
2.961-3.39
6.94
0.0608
27.78
19412
19412
2799
2799
0.997
-0.057
0.0249
0.0658
0.83
99.7
3.53
100
2.691-2.961
7.03
0.0796
24.7
19390
19390
2757
2757
0.996
-0.085
0.0324
0.0861
0.839
99.8
3.57
100
2.498-2.691
6.74
0.1064
21.57
18790
18790
2786
2786
0.994
-0.058
0.0444
0.1155
0.832
98.3
3.46
99.8
2.351-2.498
6.82
0.1343
19.44
18734
18734
2745
2745
0.993
-0.091
0.0559
0.1457
0.809
98.2
3.48
99.6
2.233-2.351
6.68
0.1673
17.02
18210
18210
2728
2728
0.988
-0.046
0.0701
0.1818
0.783
94.7
3.48
99.2
2.136-2.233
6.66
0.2083
15.36
18281
18281
2743
2743
0.981
-0.044
0.0882
0.2268
0.781
96.6
3.43
99.3
2.053-2.136
6.75
0.251
13.55
18590
18590
2753
2753
0.974
-0.068
0.1061
0.2731
0.756
97.5
3.45
99.2
1.983-2.053
6.82
0.3274
11.49
18498
18498
2712
2712
0.95
-0.07
0.1378
0.3559
0.762
97.9
3.47
99.3
1.921-1.983
6.9
0.3704
9.75
19032
19032
2757
2757
0.954
-0.062
0.1537
0.4017
0.781
98.7
3.51
99.7
1.866-1.921
6.95
0.4524
8.48
19126
19126
2750
2750
0.929
-0.118
0.186
0.4899
0.748
98.6
3.52
99
1.817-1.866
7.11
0.4914
7.06
19349
19349
2722
2722
0.944
0.01
0.198
0.5303
0.736
98.8
3.59
99
1.772-1.817
7
0.5605
5.87
19177
19177
2739
2739
0.927
-0.035
0.2261
0.605
0.719
98.6
3.55
99.7
1.732-1.772
7.05
0.6253
4.96
19418
19418
2755
2755
0.917
-0.03
0.2514
0.6745
0.728
98
3.57
98.7
1.695-1.732
7.04
0.6488
4.35
19089
19089
2712
2712
0.905
-0.061
0.2608
0.6999
0.723
98.1
3.58
99.7
1.661-1.695
6.95
0.8142
3.51
18860
18860
2714
2714
0.837
0.01
0.3281
0.8787
0.727
95.2
3.58
98.2
1.63-1.661
6.96
0.8897
2.92
19033
19033
2735
2735
0.797
-0.06
0.3584
0.9603
0.697
95.4
3.61
99.7
1.601-1.63
6.95
1.0005
2.5
18707
18707
2690
2690
0.753
-0.034
0.4032
1.0799
0.734
94.9
3.58
97.8
1.574-1.601
7.01
1.1744
2.11
19225
19225
2741
2741
0.639
-0.065
0.4715
1.2667
0.707
97.6
3.58
99.6
-
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: 1.574→46.42 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.946 / SU R Cruickshank DPI: 0.086 / 交差検証法: THROUGHOUT / SU R Blow DPI: 0.089 / SU Rfree Blow DPI: 0.088 / SU Rfree Cruickshank DPI: 0.086