解像度: 1.65→19.81 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.958 / SU B: 3.23 / SU ML: 0.051 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.079 / ESU R Free: 0.085 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; TLS-Refinement was used throughout (1 TLS body)
Rfactor
反射数
%反射
Selection details
Rfree
0.1939
2447
5 %
RANDOM
Rwork
0.15469
-
-
-
obs
0.15662
46189
99.99 %
-
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: 24.467 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.65→19.81 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2619
0
34
377
3030
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.031
0.021
2841
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
2018
X-RAY DIFFRACTION
r_angle_refined_deg
2.319
1.92
3863
X-RAY DIFFRACTION
r_angle_other_deg
1.103
3.001
4816
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.014
5
342
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.323
23.023
172
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.549
15
469
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.758
15
34
X-RAY DIFFRACTION
r_chiral_restr
0.162
0.2
375
X-RAY DIFFRACTION
r_gen_planes_refined
0.014
0.02
3268
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
662
X-RAY DIFFRACTION
r_nbd_refined
0.241
0.2
522
X-RAY DIFFRACTION
r_nbd_other
0.223
0.2
2109
X-RAY DIFFRACTION
r_nbtor_refined
0.19
0.2
1306
X-RAY DIFFRACTION
r_nbtor_other
0.089
0.2
1528
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.222
0.2
256
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.41
0.2
7
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.342
0.2
36
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.361
0.2
14
X-RAY DIFFRACTION
r_mcbond_it
2.205
1.5
2117
X-RAY DIFFRACTION
r_mcbond_other
0.53
1.5
657
X-RAY DIFFRACTION
r_mcangle_it
2.457
2
2623
X-RAY DIFFRACTION
r_scbond_it
4
3
1428
X-RAY DIFFRACTION
r_scangle_it
5.686
4.5
1227
LS精密化 シェル
解像度: 1.65→1.693 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.245
165
-
Rwork
0.171
3361
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 37.0061 Å / Origin y: 5.9718 Å / Origin z: 79.8364 Å