解像度: 1.7→29.98 Å / Num. obs: 38398 / % possible obs: 100 % / 冗長度: 9.4 % / Rmerge(I) obs: 0.089 / Rsym value: 0.089 / Net I/σ(I): 4.4
反射 シェル
Diffraction-ID: 1,2
解像度 (Å)
% possible obs (%)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Rsym value
1.7-1.74
100
9.6
0.513
1.3
2808
0.513
1.74-1.79
100
9.6
0.426
1.7
2698
0.426
1.79-1.84
100
9.6
0.355
2
2645
0.355
1.84-1.9
100
9.6
0.262
2.8
2577
0.262
1.9-1.96
100
9.5
0.23
3
2504
0.23
1.96-2.03
100
9.6
0.187
3.8
2429
0.187
2.03-2.11
100
9.6
0.147
4.7
2325
0.147
2.11-2.19
100
9.6
0.134
5.2
2241
0.134
2.19-2.29
100
9.5
0.112
6
2172
0.112
2.29-2.4
100
9.5
0.096
6.6
2086
0.096
2.4-2.53
100
9.5
0.092
6.9
1979
0.092
2.53-2.69
100
9.4
0.097
6.4
1884
0.097
2.69-2.87
100
9.4
0.094
6.4
1774
0.094
2.87-3.1
100
9.4
0.081
7.5
1652
0.081
3.1-3.4
100
9.3
0.073
8.3
1548
0.073
3.4-3.8
100
9.2
0.066
8.4
1384
0.066
3.8-4.39
100
9.1
0.063
8.2
1256
0.063
4.39-5.38
100
8.8
0.061
7.3
1076
0.061
5.38-7.6
100
8.5
0.057
8.2
854
0.057
7.6-29.98
98.1
7.3
0.068
7.2
506
0.068
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.2.0005
精密化
SCALA
データスケーリング
PDB_EXTRACT
1.601
データ抽出
MOSFLM
データ削減
CCP4
(SCALA)
データスケーリング
SOLVE
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.7→29.98 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.963 / SU B: 2.776 / SU ML: 0.046 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.072 / ESU R Free: 0.071 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE MAY BE A MINOR DUAL CONFORMATION FROM RESIDUE 104 TO RESIDUE 116. THE SIDE CHAIN OF TYR110 CAN BE MODEL IN TWO ORIENTATION. IN ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE MAY BE A MINOR DUAL CONFORMATION FROM RESIDUE 104 TO RESIDUE 116. THE SIDE CHAIN OF TYR110 CAN BE MODEL IN TWO ORIENTATION. IN THIS MODEL ONLY ONE MODEL IS BUILT AND FIT IN THE DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.175
1937
5 %
RANDOM
Rwork
0.155
-
-
-
all
0.156
-
-
-
obs
-
36426
99.98 %
-
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: MASK
原子変位パラメータ
Biso mean: 20.293 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.19 Å2
0 Å2
0 Å2
2-
-
-1.19 Å2
0 Å2
3-
-
-
2.38 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.7→29.98 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1758
0
0
240
1998
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
1826
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1620
X-RAY DIFFRACTION
r_angle_refined_deg
1.304
1.937
2481
X-RAY DIFFRACTION
r_angle_other_deg
1.272
3
3753
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.933
5
224
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.219
24.624
93
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.866
15
298
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.404
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
268
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2061
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
400
X-RAY DIFFRACTION
r_nbd_refined
0.225
0.2
417
X-RAY DIFFRACTION
r_nbd_other
0.165
0.2
1576
X-RAY DIFFRACTION
r_nbtor_refined
0.192
0.2
923
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
1031
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.151
0.2
157
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.096
0.2
3
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.136
0.2
30
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.162
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
2.192
3
1164
X-RAY DIFFRACTION
r_mcbond_other
0.467
3
450
X-RAY DIFFRACTION
r_mcangle_it
2.797
5
1748
X-RAY DIFFRACTION
r_scbond_it
4.702
8
826
X-RAY DIFFRACTION
r_scangle_it
6.349
11
730
LS精密化 シェル
解像度: 1.7→1.744 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.243
137
-
Rwork
0.187
2665
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 21.1713 Å / Origin y: 44.5958 Å / Origin z: 23.1674 Å