解像度: 1.5→39 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.831 / SU ML: 0.038 / 交差検証法: THROUGHOUT / σ(I): 0 / ESU R: 0.054 / ESU R Free: 0.054 / 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
0.17879
3005
5.1 %
RANDOM
Rwork
0.16446
-
-
-
obs
0.16521
56486
99.79 %
-
all
-
56486
-
-
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: 24.165 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.27 Å2
0 Å2
0 Å2
2-
-
-0.27 Å2
0 Å2
3-
-
-
0.54 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.5→39 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1800
0
99
189
2088
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
2084
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1442
X-RAY DIFFRACTION
r_angle_refined_deg
1.796
2.008
2843
X-RAY DIFFRACTION
r_angle_other_deg
0.974
3
3474
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.193
5
237
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.744
22.041
98
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.008
15
352
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.543
15
20
X-RAY DIFFRACTION
r_chiral_restr
0.114
0.2
299
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
2260
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
476
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
1.022
1.5
1157
X-RAY DIFFRACTION
r_mcbond_other
0.308
1.5
457
X-RAY DIFFRACTION
r_mcangle_it
1.822
2
1886
X-RAY DIFFRACTION
r_scbond_it
2.624
3
927
X-RAY DIFFRACTION
r_scangle_it
4.036
4.5
954
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: 1.5→1.539 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.265
204
-
Rwork
0.264
4121
-
obs
-
-
99.93 %
精密化 TLS
手法: refined / Origin x: -39.025 Å / Origin y: -4.642 Å / Origin z: 19.721 Å