解像度: 1→28.2 Å / Cor.coef. Fo:Fc: 0.982 / Cor.coef. Fo:Fc free: 0.976 / SU B: 0.56 / SU ML: 0.013 / Isotropic thermal model: Isotropic with TLS / 交差検証法: THROUGHOUT / ESU R Free: 0.021 / 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
0.142
12371
5 %
RANDOM
Rwork
0.12221
-
-
-
obs
0.1232
246043
97.77 %
-
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: 12.344 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.54 Å2
0 Å2
-0.43 Å2
2-
-
0.02 Å2
0 Å2
3-
-
-
0.43 Å2
精密化ステップ
サイクル: LAST / 解像度: 1→28.2 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3819
0
36
708
4563
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
4072
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.409
1.945
5568
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.981
5
506
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.422
24.306
216
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
10.649
15
642
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.775
15
23
X-RAY DIFFRACTION
r_chiral_restr
0.094
0.2
577
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
3225
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
1.281
1.5
2400
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.866
2
3884
X-RAY DIFFRACTION
r_scbond_it
2.657
3
1672
X-RAY DIFFRACTION
r_scangle_it
3.84
4.5
1667
X-RAY DIFFRACTION
r_rigid_bond_restr
1.272
3
4072
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 0.999→1.053 Å / Total num. of bins used: 10
Rfactor
反射数
%反射
Rfree
0.245
1754
-
Rwork
0.229
33139
-
obs
-
34893
95.2 %
精密化 TLS
手法: refined / Origin x: -29.0814 Å / Origin y: 87.744 Å / Origin z: 15.5711 Å