解像度: 1.88→48.13 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.964 / Occupancy max: 1 / Occupancy min: 0 / SU B: 7.204 / SU ML: 0.093 / SU R Cruickshank DPI: 0.1251 / 交差検証法: THROUGHOUT / ESU R: 0.125 / ESU R Free: 0.118 / 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
0.23803
606
4.9 %
RANDOM
Rwork
0.21595
-
-
-
obs
0.21691
11875
99.55 %
-
all
-
12496
-
-
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: MASK
原子変位パラメータ
Biso mean: 51.106 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.8 Å2
0.4 Å2
0 Å2
2-
-
0.8 Å2
-0 Å2
3-
-
-
-1.2 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.88→48.13 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
780
0
6
42
828
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
766
X-RAY DIFFRACTION
r_bond_other_d
0.003
0.02
552
X-RAY DIFFRACTION
r_angle_refined_deg
1.742
1.969
1037
X-RAY DIFFRACTION
r_angle_other_deg
0.993
3
1318
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.692
5
102
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.008
23.75
32
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.419
15
123
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.394
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.106
0.2
116
X-RAY DIFFRACTION
r_gen_planes_refined
0.013
0.021
867
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
158
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
1.708
1.5
494
X-RAY DIFFRACTION
r_mcbond_other
0.569
1.5
207
X-RAY DIFFRACTION
r_mcangle_it
2.649
2
791
X-RAY DIFFRACTION
r_scbond_it
3.813
3
272
X-RAY DIFFRACTION
r_scangle_it
5.736
4.5
244
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: 1.884→1.932 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.37
44
-
Rwork
0.37
812
-
obs
-
-
95.86 %
精密化 TLS
手法: refined / Origin x: 4.732 Å / Origin y: 28.307 Å / Origin z: 88.663 Å