解像度: 2.3→40.78 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.911 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 11.237 / SU ML: 0.127 / SU R Cruickshank DPI: 0.257 / 交差検証法: THROUGHOUT / ESU R: 0.257 / ESU R Free: 0.193 / 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
0.22137
819
5 %
RANDOM
Rwork
0.1972
-
-
-
obs
0.19843
15560
100 %
-
all
-
16379
-
-
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: 19.832 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.05 Å2
-0.53 Å2
-0 Å2
2-
-
-1.05 Å2
0 Å2
3-
-
-
1.58 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.3→40.78 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1995
0
10
140
2145
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.005
0.022
2056
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1356
X-RAY DIFFRACTION
r_angle_refined_deg
0.898
1.938
2788
X-RAY DIFFRACTION
r_angle_other_deg
0.778
3
3355
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.907
5
255
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.819
26.667
87
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.858
15
372
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
9.882
15
1
X-RAY DIFFRACTION
r_chiral_restr
0.052
0.2
306
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
2260
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
363
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
0.22
1.5
1274
X-RAY DIFFRACTION
r_mcbond_other
0.032
1.5
519
X-RAY DIFFRACTION
r_mcangle_it
0.438
2
2051
X-RAY DIFFRACTION
r_scbond_it
0.7
3
782
X-RAY DIFFRACTION
r_scangle_it
1.165
4.5
737
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: 2.3→2.36 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.26
59
-
Rwork
0.217
1137
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 16.9555 Å / Origin y: -6.4325 Å / Origin z: 47.3776 Å