解像度: 3.2→37.02 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.863 / SU B: 51.06 / SU ML: 0.388 / 交差検証法: THROUGHOUT / ESU R Free: 0.532 / 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
0.29189
1335
5.1 %
RANDOM
Rwork
0.21092
-
-
-
all
0.22
25000
-
-
obs
0.21484
24996
99.45 %
-
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: 69.991 Å2
Baniso -1
Baniso -2
Baniso -3
1-
7.05 Å2
0 Å2
0 Å2
2-
-
-1.12 Å2
0 Å2
3-
-
-
-5.93 Å2
精密化ステップ
サイクル: LAST / 解像度: 3.2→37.02 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
7806
0
0
0
7806
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
7988
X-RAY DIFFRACTION
r_angle_refined_deg
1.701
1.949
10860
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.677
5
1012
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.282
24.472
322
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
22.717
15
1310
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.725
15
34
X-RAY DIFFRACTION
r_chiral_restr
0.112
0.2
1218
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
6002
X-RAY DIFFRACTION
r_nbd_refined
0.264
0.2
3774
X-RAY DIFFRACTION
r_nbtor_refined
0.318
0.2
5354
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.157
0.2
307
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.215
0.2
41
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.131
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
0.546
1.5
5154
X-RAY DIFFRACTION
r_mcangle_it
0.984
2
8206
X-RAY DIFFRACTION
r_scbond_it
1.243
3
3258
X-RAY DIFFRACTION
r_scangle_it
2.122
4.5
2654
LS精密化 シェル
解像度: 3.197→3.28 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.338
101
-
Rwork
0.276
1695
-
obs
-
-
94.48 %
精密化 TLS
手法: refined / Origin x: 25.7373 Å / Origin y: -8.6688 Å / Origin z: -7.6906 Å