構造決定の手法: 単一同系置換・異常分散 開始モデル: SIRAS 解像度: 2.424→47.18 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.91 / SU B: 15.779 / SU ML: 0.183 / 交差検証法: THROUGHOUT / ESU R: 0.345 / ESU R Free: 0.267 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
反射数
%反射
Selection details
Rfree
0.26971
1988
5 %
RANDOM
Rwork
0.21059
-
-
-
obs
0.21354
37660
98.31 %
-
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: 58.82 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.81 Å2
0 Å2
0 Å2
2-
-
-3.35 Å2
0 Å2
3-
-
-
1.54 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.424→47.18 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
5890
0
8
69
5967
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.02
6018
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.029
1.945
8114
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.681
5
744
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.922
25.397
315
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
22.066
15
1114
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.658
15
33
X-RAY DIFFRACTION
r_chiral_restr
0.165
0.2
871
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
4597
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
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: 2.424→2.487 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.361
124
-
Rwork
0.296
2225
-
obs
-
-
84.59 %
精密化 TLS
手法: refined / Origin x: -2.4762 Å / Origin y: 45.9109 Å / Origin z: 22.0993 Å