構造決定の手法: 単波長異常分散 / 解像度: 2.1→24.85 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.933 / SU B: 8.19 / SU ML: 0.109 / 交差検証法: THROUGHOUT / ESU R Free: 0.161 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: Chain B has been translated with symmetry operation after refinement. Current TLS origin is inconsistent with the coordinates.
Rfactor
反射数
%反射
Selection details
Rfree
0.23842
2128
5 %
RANDOM
Rwork
0.2027
-
-
-
all
0.2105
40060
-
-
obs
0.20449
40056
99.39 %
-
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: 39.769 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.67 Å2
0 Å2
0 Å2
2-
-
3.6 Å2
0 Å2
3-
-
-
-2.93 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.1→24.85 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3783
0
0
208
3991
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
3844
X-RAY DIFFRACTION
r_angle_refined_deg
1.375
1.959
5175
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.182
5
462
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.953
24.213
197
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.153
15
726
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.402
15
30
X-RAY DIFFRACTION
r_chiral_restr
0.1
0.2
576
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2877
X-RAY DIFFRACTION
r_nbd_refined
0.205
0.2
1680
X-RAY DIFFRACTION
r_nbtor_refined
0.304
0.2
2712
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.155
0.2
167
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.246
0.2
94
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.184
0.2
22
X-RAY DIFFRACTION
r_mcbond_it
1.405
1.5
2390
X-RAY DIFFRACTION
r_mcangle_it
1.965
2
3724
X-RAY DIFFRACTION
r_scbond_it
3.169
3
1650
X-RAY DIFFRACTION
r_scangle_it
4.907
4.5
1451
LS精密化 シェル
解像度: 2.102→2.157 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.275
159
-
Rwork
0.212
2886
-
obs
-
-
98.16 %
精密化 TLS
手法: refined / Origin x: 27.0344 Å / Origin y: 32.2088 Å / Origin z: -1.828 Å