解像度: 2.443→30 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.885 / SU B: 18.161 / SU ML: 0.215 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R Free: 0.342 / 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
0.26137
683
9.9 %
RANDOM
Rwork
0.1994
-
-
-
obs
0.20516
6195
99.96 %
-
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: 33.673 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.49 Å2
0 Å2
0 Å2
2-
-
1.11 Å2
0 Å2
3-
-
-
-0.63 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.443→30 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1540
0
33
86
1659
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
1599
X-RAY DIFFRACTION
r_angle_refined_deg
1.06
1.987
2155
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.369
5
192
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.731
23.944
71
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.486
15
289
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.732
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.074
0.2
240
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
1163
X-RAY DIFFRACTION
r_nbd_refined
0.187
0.2
658
X-RAY DIFFRACTION
r_nbtor_refined
0.297
0.2
1078
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.145
0.2
84
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.222
0.2
38
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.105
0.2
13
X-RAY DIFFRACTION
r_mcbond_it
0.605
1.5
990
X-RAY DIFFRACTION
r_mcangle_it
0.936
2
1557
X-RAY DIFFRACTION
r_scbond_it
0.98
3
675
X-RAY DIFFRACTION
r_scangle_it
1.581
4.5
598
LS精密化 シェル
解像度: 2.443→2.506 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.339
57
-
Rwork
0.229
451
-
obs
-
-
99.8 %
精密化 TLS
手法: refined / Origin x: -9.4557 Å / Origin y: 6.7386 Å / Origin z: 14.9936 Å