解像度: 1.76→1.82 Å / Rmerge(I) obs: 0.276 / % possible all: 96
-
解析
ソフトウェア
名称
バージョン
分類
SOLVE
位相決定
REFMAC
5.5.0109
精密化
DENZO
データ削減
SCALEPACK
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: 1.76→50 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.947 / SU B: 5.063 / SU ML: 0.076 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.122 / 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
0.22316
830
5 %
RANDOM
Rwork
0.17792
-
-
-
obs
0.1802
15617
99.88 %
-
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: MASK
原子変位パラメータ
Biso mean: 28.056 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.53 Å2
-0.27 Å2
0 Å2
2-
-
-0.53 Å2
0 Å2
3-
-
-
0.8 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.76→50 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1306
0
14
95
1415
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
1394
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
972
X-RAY DIFFRACTION
r_angle_refined_deg
1.069
1.96
1878
X-RAY DIFFRACTION
r_angle_other_deg
1.612
3
2386
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
3.993
5
162
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.068
24.722
72
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.402
15
275
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.496
15
4
X-RAY DIFFRACTION
r_chiral_restr
0.07
0.2
198
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1507
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
284
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
1.774
1.5
781
X-RAY DIFFRACTION
r_mcbond_other
0.644
1.5
313
X-RAY DIFFRACTION
r_mcangle_it
2.991
2
1277
X-RAY DIFFRACTION
r_scbond_it
5.176
3
613
X-RAY DIFFRACTION
r_scangle_it
7.782
4.5
597
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: 1.762→1.807 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.238
47
-
Rwork
0.23
1134
-
obs
-
-
98.66 %
精密化 TLS
手法: refined / Origin x: -8.038 Å / Origin y: 32.5633 Å / Origin z: 13.4902 Å