解像度: 1.65→18.88 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.964 / SU B: 4.689 / SU ML: 0.066 / Isotropic thermal model: TLS and isotropic individual / 交差検証法: THROUGHOUT / ESU R Free: 0.082 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.182
822
5.3 %
RANDOM
Rwork
0.157
-
-
-
obs
0.159
14564
95.4 %
-
all
-
14564
-
-
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: 25.55 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.99 Å2
0.49 Å2
0 Å2
2-
-
0.99 Å2
0 Å2
3-
-
-
-1.48 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.65→18.88 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
830
0
45
120
995
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.022
921
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.984
2.064
1269
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.075
5
124
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.172
25.769
26
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.289
15
157
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
30.604
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.139
0.2
159
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
641
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.239
0.2
384
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.322
0.2
627
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.179
0.2
93
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
0.049
0.2
1
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.231
0.2
86
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.106
0.2
13
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
1.678
2
596
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.842
4
962
X-RAY DIFFRACTION
r_scbond_it
5.392
6
354
X-RAY DIFFRACTION
r_scangle_it
8.905
50
301
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 1.65→1.69 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.329
35
-
Rwork
0.303
700
-
obs
-
-
61.4 %
精密化 TLS
手法: refined / Origin x: 2.311 Å / Origin y: 58.2124 Å / Origin z: 30.5894 Å