解像度: 1.25→47.62 Å / Cor.coef. Fo:Fc: 0.985 / Cor.coef. Fo:Fc free: 0.979 / SU B: 0.852 / SU ML: 0.017 / 交差検証法: THROUGHOUT / ESU R: 0.028 / ESU R Free: 0.03 / 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
0.12851
21030
5 %
RANDOM
Rwork
0.10137
-
-
-
obs
0.10272
398321
97.76 %
-
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
原子変位パラメータ
Biso mean: 10.843 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.21 Å2
0 Å2
0 Å2
2-
-
0.27 Å2
0 Å2
3-
-
-
-0.48 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.25→47.62 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
10424
0
150
2209
12783
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.028
0.022
10846
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
7118
X-RAY DIFFRACTION
r_angle_refined_deg
2.355
1.965
14822
X-RAY DIFFRACTION
r_angle_other_deg
1.192
3.001
17222
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.494
5
1362
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.856
23.262
466
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.749
15
1558
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.227
15
72
X-RAY DIFFRACTION
r_chiral_restr
0.161
0.2
1636
X-RAY DIFFRACTION
r_gen_planes_refined
0.014
0.02
12234
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2260
X-RAY DIFFRACTION
r_nbd_refined
0.259
0.2
2420
X-RAY DIFFRACTION
r_nbd_other
0.227
0.2
8127
X-RAY DIFFRACTION
r_nbtor_refined
0.192
0.2
5443
X-RAY DIFFRACTION
r_nbtor_other
0.099
0.2
5420
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.233
0.2
1565
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.224
0.2
18
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.257
0.2
58
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.251
0.2
92
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
3.049
1.5
8551
X-RAY DIFFRACTION
r_mcbond_other
1.027
1.5
2768
X-RAY DIFFRACTION
r_mcangle_it
3.632
2
10890
X-RAY DIFFRACTION
r_scbond_it
5.206
3
4802
X-RAY DIFFRACTION
r_scangle_it
6.519
4.5
3932
X-RAY DIFFRACTION
r_rigid_bond_restr
2.522
3
22267
X-RAY DIFFRACTION
r_sphericity_free
22.952
5
2209
X-RAY DIFFRACTION
r_sphericity_bonded
8.169
5
17692
LS精密化 シェル
解像度: 1.25→1.283 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.188
1464
-
Rwork
0.15
27675
-
obs
-
-
92.39 %
精密化 TLS
手法: refined / Origin x: 84.316 Å / Origin y: 48.022 Å / Origin z: 96.817 Å