解像度: 1.35→35.92 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.959 / SU B: 1.954 / SU ML: 0.04 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.074 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. ARG 142 SIDE CHAIN CONFORMATION IS SUSPICIOUS. ITS DENSITY IS POOR. 3. THE NOMINAL RESOLUTION IS 1.50 A WITH 2779 OBSERVED REFLECTIONS ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. ARG 142 SIDE CHAIN CONFORMATION IS SUSPICIOUS. ITS DENSITY IS POOR. 3. THE NOMINAL RESOLUTION IS 1.50 A WITH 2779 OBSERVED REFLECTIONS BETWEEN 1.50-1.35A (35% COMPLETE FOR THIS SHELL) INCLUDED IN THE REFINEMENT. 4. TEMPERATURE FACTORS WERE REFINED AS ISOTROPIC
Rfactor
反射数
%反射
Selection details
Rfree
0.19411
1141
5.1 %
RANDOM
Rwork
0.1581
-
-
-
obs
0.15996
21048
76.55 %
-
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: 14.682 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.6 Å2
0.34 Å2
-0.31 Å2
2-
-
-0.24 Å2
-0.02 Å2
3-
-
-
-0.54 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.35→35.92 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1133
0
5
183
1321
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1183
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1087
X-RAY DIFFRACTION
r_angle_refined_deg
1.564
1.972
1599
X-RAY DIFFRACTION
r_angle_other_deg
0.836
3
2546
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.978
5
139
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.283
23.966
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.456
15
230
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.945
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.095
0.2
177
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1275
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
238
X-RAY DIFFRACTION
r_nbd_refined
0.23
0.2
254
X-RAY DIFFRACTION
r_nbd_other
0.192
0.2
1156
X-RAY DIFFRACTION
r_nbtor_other
0.091
0.2
787
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.17
0.2
145
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.132
0.2
8
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.305
0.2
26
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.114
0.2
26
X-RAY DIFFRACTION
r_mcbond_it
1.995
3
722
X-RAY DIFFRACTION
r_mcbond_other
0.499
3
274
X-RAY DIFFRACTION
r_mcangle_it
2.812
5
1154
X-RAY DIFFRACTION
r_scbond_it
4.18
8
514
X-RAY DIFFRACTION
r_scangle_it
6.302
11
444
LS精密化 シェル
解像度: 1.35→1.385 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.371
25
4.83 %
Rwork
0.27
493
-
精密化 TLS
手法: refined / Origin x: -0.052 Å / Origin y: 1.213 Å / Origin z: -1.971 Å