解像度: 2.76→50.17 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.901 / SU B: 38.632 / SU ML: 0.347 / 交差検証法: THROUGHOUT / ESU R Free: 0.439 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
反射数
%反射
Selection details
Rfree
0.28692
636
4.9 %
RANDOM
Rwork
0.21082
-
-
-
obs
0.21435
12407
99.96 %
-
all
-
12412
-
-
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: MASK
原子変位パラメータ
Biso mean: 87.913 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.25 Å2
0 Å2
0 Å2
2-
-
0.06 Å2
0 Å2
3-
-
-
0.19 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.76→50.17 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3605
0
78
0
3683
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.02
3776
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.969
2.017
5116
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.046
5
444
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.122
23.896
154
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
20.314
15
677
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.221
15
21
X-RAY DIFFRACTION
r_chiral_restr
0.099
0.2
567
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
2797
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
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: 2.76→2.832 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.372
54
-
Rwork
0.366
816
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 19.536 Å / Origin y: 23.6551 Å / Origin z: 13.0502 Å