解像度: 2.32→102.6 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.88 / SU B: 15.88 / SU ML: 0.246 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.428 / ESU R Free: 0.274 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.275
2530
5.7 %
RANDOM
Rwork
0.247
-
-
-
obs
0.249
44314
90.98 %
-
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: 52.352 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.54 Å2
0 Å2
0 Å2
2-
-
-0.25 Å2
0 Å2
3-
-
-
-1.29 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.32→102.6 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
6756
0
134
91
6981
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.022
6997
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
6669
X-RAY DIFFRACTION
r_angle_refined_deg
1.337
2.006
9504
X-RAY DIFFRACTION
r_angle_other_deg
0.982
3
15522
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.845
5
911
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.461
24.788
236
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.832
15
1211
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.154
15
36
X-RAY DIFFRACTION
r_chiral_restr
0.068
0.2
1151
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
7626
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
1220
X-RAY DIFFRACTION
r_nbd_refined
0.14
0.3
1266
X-RAY DIFFRACTION
r_nbd_other
0.129
0.3
6537
X-RAY DIFFRACTION
r_nbtor_refined
0.146
0.5
3307
X-RAY DIFFRACTION
r_nbtor_other
0.079
0.5
3720
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.168
0.5
324
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.027
0.5
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.055
0.3
7
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.102
0.3
32
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.09
0.5
5
X-RAY DIFFRACTION
r_mcbond_it
1.127
2
5876
X-RAY DIFFRACTION
r_mcbond_other
0.152
2
1863
X-RAY DIFFRACTION
r_mcangle_it
1.326
3
7322
X-RAY DIFFRACTION
r_scbond_it
0.705
2
2716
X-RAY DIFFRACTION
r_scangle_it
1.091
3
2182
LS精密化 シェル
解像度: 2.32→2.38 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.318
128
-
Rwork
0.295
2055
-
obs
-
2183
62.07 %
精密化 TLS
手法: refined / Origin x: -15.4552 Å / Origin y: -19.2289 Å / Origin z: 23.594 Å
11
12
13
21
22
23
31
32
33
T
-0.1292 Å2
0.0701 Å2
-0.0218 Å2
-
-0.1017 Å2
-0.0344 Å2
-
-
-0.213 Å2
L
2.0127 °2
0.6683 °2
-0.4505 °2
-
0.6291 °2
-0.1561 °2
-
-
0.8324 °2
S
-0.0179 Å °
0.2393 Å °
0.0294 Å °
0.0549 Å °
0.1074 Å °
0.0297 Å °
-0.0792 Å °
0.0028 Å °
-0.0895 Å °
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Refine TLS-ID: 1 / Selection: ALL