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: 1.639→46.535 Å / Num. obs: 49263 / % possible obs: 100 % / 冗長度: 6.95 % 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: 0.111 / Rmerge(I) obs: 0.0785 / Rpim(I) all: 0.032 / Rrim(I) all: 0.0848 / AbsDiff over sigma anomalous: 0.848 / Net I/σ(I): 14.02 / Num. measured all: 342597 / % possible anomalous: 98.5 / Redundancy anomalous: 3.55
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
4.447-46.535
6.94
0.058
33.47
17448
17448
2515
2515
0.996
0.111
0.0237
0.0628
1.187
98.7
3.61
99.9
3.53-4.447
6.97
0.0534
32.46
17274
17274
2479
2479
0.997
0.107
0.0218
0.0577
0.991
98.5
3.58
100
3.084-3.53
7.03
0.0572
29.37
17515
17515
2490
2490
0.997
0.169
0.0231
0.0617
0.964
97.8
3.62
100
2.802-3.084
7.11
0.0675
26
17429
17429
2452
2452
0.996
0.099
0.0272
0.0728
0.964
98.4
3.64
100
2.601-2.802
7.06
0.0744
23.24
17316
17316
2454
2454
0.996
0.025
0.03
0.0803
0.889
98.8
3.6
100
2.448-2.601
6.78
0.0913
20.01
16667
16667
2458
2458
0.995
0.091
0.0379
0.0989
0.897
98.8
3.46
100
2.325-2.448
6.88
0.1033
17.84
16945
16945
2463
2463
0.994
0.072
0.0424
0.1118
0.905
98.8
3.51
100
2.224-2.325
6.87
0.1202
15.9
16924
16924
2465
2465
0.993
0.111
0.0492
0.13
0.883
99
3.49
100
2.138-2.224
6.87
0.1401
14.19
16948
16948
2467
2467
0.99
0.057
0.0576
0.1517
0.869
98.6
3.5
100
2.064-2.138
6.92
0.1629
12.45
17006
17006
2458
2458
0.991
0.031
0.0667
0.1762
0.844
98.8
3.52
100
2-2.064
6.95
0.1972
10.5
17041
17041
2451
2451
0.978
-0.01
0.0806
0.2134
0.821
98.6
3.53
100
1.943-2
7
0.2334
8.99
17316
17316
2472
2472
0.98
0.024
0.0945
0.2521
0.808
98.1
3.58
100
1.892-1.943
7
0.2852
7.43
17207
17207
2457
2457
0.972
0.034
0.1154
0.308
0.789
98.3
3.58
100
1.845-1.892
7.05
0.3244
6.48
17115
17115
2426
2426
0.966
0.002
0.1307
0.3501
0.759
98.5
3.59
100
1.804-1.845
7
0.407
5.08
17486
17486
2498
2498
0.945
0.06
0.165
0.4397
0.768
98.4
3.57
100
1.765-1.804
6.97
0.4849
4.31
16697
16697
2396
2396
0.919
-0.019
0.1963
0.5236
0.742
98.6
3.54
100
1.73-1.765
6.96
0.5371
3.77
17371
17371
2496
2496
0.911
0.019
0.2177
0.5802
0.735
98.5
3.54
100
1.697-1.73
6.94
0.6149
3.24
16904
16904
2434
2434
0.885
0.014
0.2502
0.6647
0.727
98.3
3.54
100
1.667-1.697
6.88
0.7418
2.64
16961
16961
2464
2464
0.834
0.011
0.3019
0.8018
0.723
98.3
3.5
100
1.639-1.667
6.9
0.9025
2.21
17027
17027
2468
2468
0.769
-0.021
0.367
0.9754
0.711
98.4
3.51
100
-
解析
ソフトウェア
名称
バージョン
分類
BUSTER
2.10.4
精密化
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
Xtrapol8
精密化
DIMPLE
位相決定
精密化
構造決定の手法: フーリエ合成 / 解像度: 1.639→46.53 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.953 / SU R Cruickshank DPI: 0.097 / 交差検証法: THROUGHOUT / SU R Blow DPI: 0.101 / SU Rfree Blow DPI: 0.097 / SU Rfree Cruickshank DPI: 0.095