構造決定の手法: AB INITIO PHASING / 解像度: 1→25 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.975 / SU B: 0.254 / SU ML: 0.014 / 交差検証法: THROUGHOUT / σ(F): 1 / σ(I): 0 / ESU R: 0.023 / ESU R Free: 0.023 / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.15316
3165
5.1 %
RANDOM
Rwork
0.13706
-
-
-
obs
0.13789
58818
99.77 %
-
all
-
61978
-
-
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: 9.916 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.22 Å2
0 Å2
0.31 Å2
2-
-
-0.16 Å2
0 Å2
3-
-
-
0.17 Å2
精密化ステップ
サイクル: LAST / 解像度: 1→25 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1009
0
1
251
1261
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
1028
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
951
X-RAY DIFFRACTION
r_angle_refined_deg
1.402
1.994
1403
X-RAY DIFFRACTION
r_angle_other_deg
0.789
3
2235
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.61
5
138
X-RAY DIFFRACTION
r_chiral_restr
0.07
0.2
185
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1092
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
152
X-RAY DIFFRACTION
r_nbd_refined
0.445
0.2
279
X-RAY DIFFRACTION
r_nbd_other
0.247
0.2
1140
X-RAY DIFFRACTION
r_nbtor_other
0.081
0.2
561
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.161
0.2
149
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.094
0.2
9
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.199
0.2
35
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.133
0.2
51
X-RAY DIFFRACTION
r_mcbond_it
0.771
1.5
720
X-RAY DIFFRACTION
r_mcangle_it
1.248
2
1157
X-RAY DIFFRACTION
r_scbond_it
1.309
3
308
X-RAY DIFFRACTION
r_scangle_it
2.039
4.5
246
X-RAY DIFFRACTION
r_rigid_bond_restr
0.674
2
1028
X-RAY DIFFRACTION
r_sphericity_free
1.697
2
252
X-RAY DIFFRACTION
r_sphericity_bonded
1.506
2
1011
LS精密化 シェル
解像度: 1→1.026 Å / Total num. of bins used: 20 /
Rfactor
反射数
Rfree
0.186
240
Rwork
0.168
4333
精密化
*PLUS
最高解像度: 1 Å / 最低解像度: 25 Å / Rfactor Rfree: 0.155 / Rfactor Rwork: 0.138