解像度: 2.05→61.9 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.885 / SU B: 13.472 / SU ML: 0.157 / 交差検証法: THROUGHOUT / ESU R: 0.198 / ESU R Free: 0.187 / 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
0.26912
2248
5.1 %
RANDOM
Rwork
0.21426
-
-
-
obs
0.21701
42144
95.36 %
-
all
-
44839
-
-
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: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 26.505 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.11 Å2
0 Å2
-0.96 Å2
2-
-
3.77 Å2
0 Å2
3-
-
-
-2.24 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.05→61.9 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4229
0
73
216
4518
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
4411
X-RAY DIFFRACTION
r_bond_other_d
0.006
0.02
4067
X-RAY DIFFRACTION
r_angle_refined_deg
1.403
1.991
5974
X-RAY DIFFRACTION
r_angle_other_deg
0.831
3
9388
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.795
5
547
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.054
23.699
173
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.372
15
732
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.722
15
28
X-RAY DIFFRACTION
r_chiral_restr
0.087
0.2
673
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
4821
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
845
X-RAY DIFFRACTION
r_nbd_refined
0.204
0.2
865
X-RAY DIFFRACTION
r_nbd_other
0.194
0.2
3871
X-RAY DIFFRACTION
r_nbtor_refined
0.176
0.2
2117
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
2318
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.159
0.2
201
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.082
0.2
7
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.293
0.2
38
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.145
0.2
11
X-RAY DIFFRACTION
r_mcbond_it
0.915
1.5
2874
X-RAY DIFFRACTION
r_mcbond_other
0.459
1.5
1113
X-RAY DIFFRACTION
r_mcangle_it
1.245
2
4417
X-RAY DIFFRACTION
r_scbond_it
2.45
3
1829
X-RAY DIFFRACTION
r_scangle_it
3.149
4.5
1557
LS精密化 シェル
解像度: 2.05→2.103 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.389
149
-
Rwork
0.315
3028
-
obs
-
-
93.77 %
精密化 TLS
手法: refined / Origin x: 58.2529 Å / Origin y: -0.0891 Å / Origin z: 16.3069 Å