解像度: 2.5→20 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.928 / SU B: 23.475 / SU ML: 0.232 / 交差検証法: THROUGHOUT / σ(F): 3 / ESU R Free: 0.305 / 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
0.2365
733
5 %
RANDOM
Rwork
0.18642
-
-
-
all
0.219
14690
-
-
obs
0.189
13957
96.45 %
-
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: 51.092 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-3.61 Å2
0 Å2
0 Å2
2-
-
-3.61 Å2
0 Å2
3-
-
-
7.22 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.5→20 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3419
0
21
61
3501
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.022
3543
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2423
X-RAY DIFFRACTION
r_angle_refined_deg
1.155
1.957
4823
X-RAY DIFFRACTION
r_angle_other_deg
0.844
3
5846
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.793
5
429
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.881
22.84
169
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.589
15
541
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.092
15
28
X-RAY DIFFRACTION
r_chiral_restr
0.065
0.2
513
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
3960
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
781
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
1.77
5.5
2155
X-RAY DIFFRACTION
r_mcbond_other
0.588
5.5
858
X-RAY DIFFRACTION
r_mcangle_it
2.724
5.5
3475
X-RAY DIFFRACTION
r_scbond_it
2.347
6
1388
X-RAY DIFFRACTION
r_scangle_it
3.335
6.5
1347
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: 2.5→2.564 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.335
53
-
Rwork
0.22
1016
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: -19.7675 Å / Origin y: 17.3886 Å / Origin z: 1.0318 Å