解像度: 1.67→1.76 Å / 冗長度: 30.2 % / Rmerge(I) obs: 0.262 / Mean I/σ(I) obs: 13.3 / Num. unique all: 3178 / % possible all: 96.9
-
解析
ソフトウェア
名称
バージョン
分類
MAR345dtb
データ収集
SHELXS
位相決定
REFMAC
5.6.0117
精密化
XDS
データ削減
SCALA
データスケーリング
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.67→19.31 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / SU B: 1.252 / SU ML: 0.044 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.078 / ESU R Free: 0.081 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
反射数
%反射
Selection details
Rfree
0.2146
1183
5.2 %
RANDOM
Rwork
0.18516
-
-
-
all
0.18662
21670
-
-
obs
0.18662
21670
99.38 %
-
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: 20.118 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.78 Å2
0 Å2
0 Å2
2-
-
0.78 Å2
0 Å2
3-
-
-
-1.57 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.67→19.31 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
940
0
17
102
1059
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.02
980
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.351
1.98
1329
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.052
5
121
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.752
23.696
46
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.242
15
151
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.669
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.121
0.2
144
X-RAY DIFFRACTION
r_gen_planes_refined
0.019
0.021
757
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
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: 1.667→1.71 Å / Rfactor Rfree error: 0.081 / Total num. of bins used: 20