解像度: 2.2→20 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.917 / SU B: 14.78 / SU ML: 0.153 / Isotropic thermal model: TLS and isotropic individual / 交差検証法: THROUGHOUT / ESU R Free: 0.206 / 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
0.22942
333
5.4 %
RANDOM
Rwork
0.19343
-
-
-
obs
0.19545
5833
89.35 %
-
all
-
6166
-
-
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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 30.524 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.09 Å2
0.55 Å2
0 Å2
2-
-
1.09 Å2
0 Å2
3-
-
-
-1.64 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.2→20 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
804
0
20
46
870
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
838
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.704
2.031
1150
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.958
5
112
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
43.634
26.667
21
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.957
15
130
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
30.593
15
1
X-RAY DIFFRACTION
r_chiral_restr
0.1
0.2
147
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.022
595
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
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
0.688
1.5
562
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.315
2
915
X-RAY DIFFRACTION
r_scbond_it
5.012
6
276
X-RAY DIFFRACTION
r_scangle_it
7.228
20
235
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: 2.2→2.257 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.491
19
-
Rwork
0.497
432
-
obs
-
-
88.61 %
精密化 TLS
手法: refined / Origin x: 2.581 Å / Origin y: 58.7623 Å / Origin z: 30.3218 Å