構造決定の手法: 分子置換 / 解像度: 3→28.84 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.874 / SU B: 29.167 / SU ML: 0.238 / 交差検証法: THROUGHOUT / ESU R: 1.453 / ESU R Free: 0.343 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : RESIDUAL ONLY
Rfactor
反射数
%反射
Selection details
Rfree
0.22804
730
5 %
RANDOM
Rwork
0.17293
-
-
-
all
0.17558
16074
-
-
obs
0.17558
13768
99.84 %
-
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: 38.565 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.04 Å2
-0 Å2
0 Å2
2-
-
0.03 Å2
0 Å2
3-
-
-
0.01 Å2
精密化ステップ
サイクル: LAST / 解像度: 3→28.84 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3332
0
0
0
3332
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.02
3391
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.848
1.968
4615
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.948
5
432
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.659
25.29
138
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
20.058
15
590
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.848
15
16
X-RAY DIFFRACTION
r_chiral_restr
0.113
0.2
552
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
2500
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: 3→3.077 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.439
38
-
Rwork
0.313
895
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 1.4361 Å / Origin y: 23.6067 Å / Origin z: -0.4323 Å