解像度: 2.42→28.94 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.935 / SU B: 16.654 / SU ML: 0.179 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.339 / ESU R Free: 0.25 / 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. HIS 87 AND GLU 88 ARE NOT VISIBLE IN THE ELECTRON DENSITY MAPS.
Rfactor
反射数
%反射
Selection details
Rfree
0.243
257
4.6 %
RANDOM
Rwork
0.182
-
-
-
all
0.185
-
-
-
obs
-
5309
98.78 %
-
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: 30.123 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.68 Å2
0 Å2
0 Å2
2-
-
0.68 Å2
0 Å2
3-
-
-
-1.35 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.42→28.94 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
889
0
8
25
922
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.021
912
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
589
X-RAY DIFFRACTION
r_angle_refined_deg
1.732
1.966
1237
X-RAY DIFFRACTION
r_angle_other_deg
0.995
3
1455
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.017
5
114
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.418
25
36
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.545
15
150
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
27.805
15
2
X-RAY DIFFRACTION
r_chiral_restr
0.104
0.2
152
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
985
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
165
X-RAY DIFFRACTION
r_nbd_refined
0.211
0.2
158
X-RAY DIFFRACTION
r_nbd_other
0.195
0.2
558
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.2
455
X-RAY DIFFRACTION
r_nbtor_other
0.094
0.2
455
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.176
0.2
28
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.116
0.2
12
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.247
0.2
24
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.145
0.2
2
X-RAY DIFFRACTION
r_mcbond_it
2.372
3
602
X-RAY DIFFRACTION
r_mcbond_other
0.443
3
228
X-RAY DIFFRACTION
r_mcangle_it
3.815
5
940
X-RAY DIFFRACTION
r_scbond_it
6.309
8
347
X-RAY DIFFRACTION
r_scangle_it
8.326
11
297
LS精密化 シェル
解像度: 2.42→2.483 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.494
19
-
Rwork
0.289
326
-
obs
-
-
89.15 %
精密化 TLS
手法: refined / Origin x: 28.6778 Å / Origin y: 16.2032 Å / Origin z: 73.4553 Å