解像度: 2.35→29.801 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.913 / WRfactor Rfree: 0.234 / WRfactor Rwork: 0.192 / SU B: 9.137 / SU ML: 0.21 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.325 / ESU R Free: 0.254 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY. Hemicholinium-3 restraints were generated by the PRODRG server.
Rfactor
反射数
%反射
Selection details
Rfree
0.275
1072
2.887 %
THIN SHELLS (SFTOOLS)
Rwork
0.221
-
-
-
obs
0.222
37136
99.715 %
-
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 BULK SOLVENT
原子変位パラメータ
Biso mean: 36.43 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.121 Å2
0 Å2
0 Å2
2-
-
1.925 Å2
0 Å2
3-
-
-
-1.804 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.35→29.801 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
5335
0
64
56
5455
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
5542
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3871
X-RAY DIFFRACTION
r_angle_refined_deg
1.399
1.979
7493
X-RAY DIFFRACTION
r_angle_other_deg
0.889
3.001
9304
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.072
5
646
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.794
23.32
259
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.225
15
953
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.196
15
33
X-RAY DIFFRACTION
r_chiral_restr
0.08
0.2
779
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
6032
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1205
X-RAY DIFFRACTION
r_mcbond_it
2.342
2
3264
X-RAY DIFFRACTION
r_mcbond_other
0.575
2
1305
X-RAY DIFFRACTION
r_mcangle_it
3.672
3
5234
X-RAY DIFFRACTION
r_scbond_it
2.457
2
2278
X-RAY DIFFRACTION
r_scangle_it
3.507
3
2259
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20