解像度: 1.7→30 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.922 / WRfactor Rfree: 0.25 / WRfactor Rwork: 0.213 / SU B: 2.363 / SU ML: 0.079 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.112 / ESU R Free: 0.113 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HEMICHOLINIUM-3 RESTRAINTS WERE PREPARED BY THE PRODRG SERVER.
Rfactor
反射数
%反射
Selection details
Rfree
0.257
2122
2.272 %
thin shells (sftools)
Rwork
0.22
-
-
-
obs
0.221
93409
96.694 %
-
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: 22.163 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.522 Å2
0 Å2
0 Å2
2-
-
1.292 Å2
0 Å2
3-
-
-
-0.77 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.7→30 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
5354
0
149
324
5827
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
5670
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
3911
X-RAY DIFFRACTION
r_angle_refined_deg
1.388
1.992
7696
X-RAY DIFFRACTION
r_angle_other_deg
2.189
3.007
9476
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.454
5
669
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.119
23.424
257
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.758
15
961
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.077
15
31
X-RAY DIFFRACTION
r_chiral_restr
0.083
0.2
802
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
6164
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
1241
X-RAY DIFFRACTION
r_mcbond_it
2.012
2
3322
X-RAY DIFFRACTION
r_mcbond_other
0.586
2
1327
X-RAY DIFFRACTION
r_mcangle_it
2.992
3
5332
X-RAY DIFFRACTION
r_scbond_it
2.41
2
2348
X-RAY DIFFRACTION
r_scangle_it
3.479
3
2357
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20