解像度: 1.95→29.59 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.934 / SU B: 8.198 / SU ML: 0.113 / 交差検証法: THROUGHOUT / ESU R: 0.143 / ESU R Free: 0.145 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
反射数
%反射
Selection details
Rfree
0.25194
1017
5.2 %
RANDOM
Rwork
0.20204
-
-
-
obs
0.20453
18522
99.93 %
-
溶媒の処理
イオンプローブ半径: 0.7 Å / 減衰半径: 0.7 Å / VDWプローブ半径: 1 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 54.275 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.77 Å2
0.39 Å2
0 Å2
2-
-
0.77 Å2
0 Å2
3-
-
-
-2.51 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.95→29.59 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1400
0
0
114
1514
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.018
1476
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1408
X-RAY DIFFRACTION
r_angle_refined_deg
1.621
1.883
1985
X-RAY DIFFRACTION
r_angle_other_deg
1.142
2.816
3275
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.09
5
179
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.11
23.857
70
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.895
15
257
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
11.894
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.097
0.2
204
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1630
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
309
X-RAY DIFFRACTION
r_mcbond_it
2.13
3.765
704
X-RAY DIFFRACTION
r_mcbond_other
2.119
3.762
703
X-RAY DIFFRACTION
r_mcangle_it
3.227
5.62
887
X-RAY DIFFRACTION
r_mcangle_other
3.227
5.624
888
X-RAY DIFFRACTION
r_scbond_it
2.762
4.102
772
X-RAY DIFFRACTION
r_scbond_other
2.759
4.103
772
X-RAY DIFFRACTION
r_scangle_other
4.379
6.008
1098
X-RAY DIFFRACTION
r_long_range_B_refined
7.393
70.964
6168
X-RAY DIFFRACTION
r_long_range_B_other
7.345
70.659
6091
LS精密化 シェル
解像度: 1.95→2.001 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.415
72
-
Rwork
0.34
1317
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 2.723 Å / Origin y: 21.3697 Å / Origin z: -1.5216 Å