解像度: 1.3→40 Å / Num. obs: 28982 / % possible obs: 99.8 % / 冗長度: 5.6 % / Rmerge(I) obs: 0.041 / Χ2: 1.566 / Net I/σ(I): 14.6
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.3-1.32
5.5
0.751
2847
1.66
100
1.32-1.35
5.5
0.663
2815
1.599
99.8
1.35-1.37
5.5
0.522
2882
1.61
99.9
1.37-1.4
5.5
0.421
2844
1.514
100
1.4-1.43
5.5
0.369
2821
1.491
99.9
1.43-1.46
5.6
0.32
2850
1.453
99.9
1.46-1.5
5.6
0.231
2899
1.41
99.9
1.5-1.54
5.6
0.189
2812
1.43
100
1.54-1.59
5.6
0.159
2852
1.419
100
1.59-1.64
5.6
0.128
2801
1.389
100
1.64-1.7
5.6
0.101
2904
1.441
100
1.7-1.76
5.6
0.084
2837
1.409
100
1.76-1.84
5.7
0.068
2877
1.459
100
1.84-1.94
5.7
0.054
2835
1.587
100
1.94-2.06
5.7
0.053
2809
2.031
100
2.06-2.22
5.6
0.049
2885
2.329
100
2.22-2.45
5.6
0.04
2849
1.918
100
2.45-2.8
5.5
0.03
2865
1.429
100
2.8-3.53
5.8
0.027
2837
1.419
100
3.53-40
5.5
0.025
2800
1.308
97.7
-
解析
ソフトウェア
名称
バージョン
分類
NB
DENZO
データ削減
SCALEPACK
データスケーリング
SHELX
位相決定
REFMAC
5.5.0109
精密化
PDB_EXTRACT
3.1
データ抽出
SHELXDE
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.3→33.308 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.958 / WRfactor Rfree: 0.195 / WRfactor Rwork: 0.192 / Occupancy max: 1 / Occupancy min: 0.01 / SU B: 1.195 / SU ML: 0.024 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.046 / ESU R Free: 0.042 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY . The structure was originally solved using data measured with the same crystal on a copper rotating anode. ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY . The structure was originally solved using data measured with the same crystal on a copper rotating anode. The model was refined against higher resolution synchrotron data. Scaled synchrotron intensities have been deposited along with the structure factors.
Rfactor
反射数
%反射
Selection details
Rfree
0.1908
1449
5.009 %
RANDOM
Rwork
0.1839
-
-
-
obs
0.184
28929
99.807 %
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK BULK SOLVENT