モノクロメーター: Numerical link type Si(111) double crystal monochromator, liquid nitrogen cooling. プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
構造決定の手法: 分子置換 / 解像度: 2.34→36.37 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.921 / SU B: 7.336 / SU ML: 0.174 / 交差検証法: THROUGHOUT / ESU R Free: 0.254 / 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
0.2402
5554
5 %
RANDOM
Rwork
0.19425
-
-
-
obs
0.19658
104898
93.76 %
-
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: 29.738 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.08 Å2
0 Å2
0.01 Å2
2-
-
-0.01 Å2
0 Å2
3-
-
-
0.1 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.34→36.37 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
18909
0
238
599
19746
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.022
19567
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.605
1.976
26466
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.347
5
2437
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.762
23.791
815
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.305
15
3346
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.692
15
118
X-RAY DIFFRACTION
r_chiral_restr
0.097
0.2
2961
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
14572
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
0.576
1.5
12132
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.108
2
19562
X-RAY DIFFRACTION
r_scbond_it
1.838
3
7435
X-RAY DIFFRACTION
r_scangle_it
3.03
4.5
6896
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
Refine LS restraints NCS
Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION