解像度: 1.83→20 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.958 / SU B: 5.855 / SU ML: 0.078 / Isotropic thermal model: TLS and isotropic individual / 交差検証法: THROUGHOUT / ESU R Free: 0.101 / 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
0.18213
618
5.3 %
RANDOM
Rwork
0.15743
-
-
-
obs
0.15878
11017
99.12 %
-
all
-
11635
-
-
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: 30.311 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.97 Å2
0.49 Å2
0 Å2
2-
-
0.97 Å2
0 Å2
3-
-
-
-1.46 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.83→20 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
823
0
20
97
940
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
889
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.807
2.032
1222
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
12.64
5.161
124
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.95
25.769
26
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.875
15
151
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
23.332
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.119
0.2
153
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
637
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.229
0.2
402
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.325
0.2
613
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.166
0.2
95
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
0.17
0.2
71
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.185
0.2
20
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
1.815
2
585
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
3.281
6
948
X-RAY DIFFRACTION
r_scbond_it
5.355
6
328
X-RAY DIFFRACTION
r_scangle_it
7.824
20
269
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 1.83→1.878 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.264
35
-
Rwork
0.211
802
-
obs
-
-
98.94 %
精密化 TLS
手法: refined / Origin x: 2.4311 Å / Origin y: 58.5649 Å / Origin z: 30.0478 Å