プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
相対比: 1
反射
解像度: 2.1→52.7 Å / Num. obs: 24626
-
解析
ソフトウェア
名称
バージョン
分類
HKL-2000
データ収集
SOLVE
位相決定
REFMAC
5.5.0110
精密化
HKL-2000
データ削減
HKL-2000
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: 2.1→36.53 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.927 / SU B: 8.988 / SU ML: 0.107 / 交差検証法: THROUGHOUT / ESU R Free: 0.157 / 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
0.23401
1314
5.1 %
RANDOM
Rwork
0.19324
-
-
-
obs
0.19531
24626
97.47 %
-
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: 22.404 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.14 Å2
0 Å2
0 Å2
2-
-
-0.17 Å2
0 Å2
3-
-
-
0.31 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.1→36.53 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2238
0
44
109
2391
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.025
0.022
2324
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.012
1.976
3152
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.631
5
284
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.886
24.135
104
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.237
15
396
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.722
15
14
X-RAY DIFFRACTION
r_chiral_restr
0.127
0.2
359
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.021
1728
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
1.534
1.5
1422
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.456
2
2285
X-RAY DIFFRACTION
r_scbond_it
4.209
3
902
X-RAY DIFFRACTION
r_scangle_it
5.914
4.5
867
X-RAY DIFFRACTION
r_rigid_bond_restr
2.652
3
2324
X-RAY DIFFRACTION
r_sphericity_free
12.054
3
111
X-RAY DIFFRACTION
r_sphericity_bonded
5.158
3
2278
LS精密化 シェル
解像度: 2.1→2.154 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.304
71
-
Rwork
0.251
1553
-
obs
-
-
83.8 %
精密化 TLS
手法: refined / Origin x: 29.3647 Å / Origin y: 19.6273 Å / Origin z: 36.7441 Å