構造決定の手法: 分子置換 / 解像度: 1.59→30.58 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.951 / SU B: 3.44 / SU ML: 0.054 / 交差検証法: THROUGHOUT / ESU R Free: 0.079 / 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
0.21916
3091
5.1 %
RANDOM
Rwork
0.1936
-
-
-
all
0.19489
60954
-
-
obs
0.19489
57863
99.94 %
-
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: 1.4 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 26.591 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.01 Å2
0 Å2
0 Å2
2-
-
-0.03 Å2
0 Å2
3-
-
-
0.02 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.59→30.58 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2371
0
47
411
2829
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
2485
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.261
1.968
3377
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.197
5
309
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.611
24.364
110
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.616
15
395
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.928
15
12
X-RAY DIFFRACTION
r_chiral_restr
0.086
0.2
379
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
1899
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
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
0.605
1.5
1523
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.165
2
2465
X-RAY DIFFRACTION
r_scbond_it
1.834
3
962
X-RAY DIFFRACTION
r_scangle_it
2.913
4.5
910
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: 1.59→1.631 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.299
220
-
Rwork
0.281
4233
-
obs
-
-
99.46 %
精密化 TLS
手法: refined / Origin x: 7.3594 Å / Origin y: 42.8498 Å / Origin z: -10.907 Å