解像度: 2.1→40 Å / Num. obs: 51547 / % possible obs: 96.6 % / 冗長度: 3.6 % / Rmerge(I) obs: 0.072 / Χ2: 0.964 / Net I/σ(I): 11.3
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.1-2.18
2.7
0.265
4563
0.771
1
85.9
2.18-2.26
3.2
0.257
4969
0.968
1
93
2.26-2.37
3.5
0.24
5250
0.759
1
97.3
2.37-2.49
3.6
0.213
5173
0.833
1
97.6
2.49-2.65
3.7
0.176
5231
0.928
1
98
2.65-2.85
3.8
0.13
5245
1.097
1
98.2
2.85-3.14
3.9
0.088
5249
1.072
1
98.5
3.14-3.59
3.9
0.065
5267
1.07
1
98.8
3.59-4.52
3.9
0.047
5291
1.005
1
99.1
4.52-40
3.9
0.039
5309
1
1
99.5
-
位相決定
位相決定
手法: 多波長異常分散
Phasing MAD set site
ID
Atom type symbol
B iso
Fract x
Fract y
Fract z
Occupancy
1
Se
40.976
0.988
0.001
0.013
0.66
2
Se
26.405
0.569
0.346
0.513
0.677
3
Se
60
0.725
0.56
0.453
0.781
4
Se
41.338
0.265
0.298
0.072
0.618
5
Se
39.15
0.384
0.656
0.287
0.8
6
Se
23.181
0.823
0.968
0.891
0.683
7
Se
39.915
0.971
0.091
0.275
0.729
8
Se
43.872
0.423
0.515
0.015
0.827
9
Se
41.208
0.988
0.85
0.541
0.645
10
Se
30.775
0.151
0.887
0.348
0.519
11
Se
36.817
0.63
0.32
0.698
0.539
12
Se
32.239
0.345
0.53
0.218
0.484
13
Se
38.689
0.001
0.761
0.832
0.467
14
Se
25.012
0.603
0.209
0.832
0.407
15
Se
58.326
0.164
0.966
0.963
0.65
16
Se
57.783
0.811
0.88
0.541
0.519
Phasing dm
手法: Solvent flattening and Histogram matching / 反射: 22156
Phasing dm shell
解像度 (Å)
Delta phi final
FOM
反射
9.13-100
56.6
0.905
512
7.51-9.13
52.8
0.911
501
6.65-7.51
60
0.896
516
6.09-6.65
63.3
0.891
503
5.65-6.09
60.7
0.894
556
5.3-5.65
52.7
0.897
596
5-5.3
60.1
0.898
601
4.75-5
53.3
0.914
660
4.53-4.75
52.2
0.909
700
4.34-4.53
57.5
0.882
720
4.18-4.34
54.4
0.881
755
4.03-4.18
68.8
0.848
774
3.89-4.03
65.7
0.812
794
3.77-3.89
65.6
0.832
847
3.66-3.77
66
0.833
859
3.56-3.66
64.4
0.829
877
3.46-3.56
71.6
0.815
915
3.38-3.46
73.5
0.799
932
3.3-3.38
68.4
0.787
955
3.22-3.3
70.9
0.76
963
3.15-3.22
72.1
0.747
997
3.08-3.15
70.4
0.749
1033
3.02-3.08
75.5
0.735
1045
2.96-3.02
77.2
0.712
1072
2.91-2.96
76.2
0.692
1066
2.86-2.91
80.4
0.639
1103
2.8-2.86
77.4
0.599
1304
-
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
SOLVE
2.05
位相決定
直接法
位相決定
REFMAC
精密化
PDB_EXTRACT
2
データ抽出
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.1→20 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.935 / SU B: 10.098 / SU ML: 0.137 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.193 / ESU R Free: 0.175 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: The authors state that the following water molecules have shown varying quality of electron density as refinement of the model progressed and are therefore considered not reliably known: HOH ...詳細: The authors state that the following water molecules have shown varying quality of electron density as refinement of the model progressed and are therefore considered not reliably known: HOH 5158, HOH 5216, HOH 5223, HOH 5261, HOH 5256, HOH 5273, HOH 5285, HOH 5302, HOH 5312, HOH 5322, HOH 5336, HOH 5360, HOH 5364, HOH 5373, HOH 5379, HOH 5411, HOH 5429.
Rfactor
反射数
%反射
Selection details
Rfree
0.233
2577
5 %
RANDOM
Rwork
0.184
-
-
-
all
0.186
-
-
-
obs
0.18607
51492
100 %
-
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: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK