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
波長: 0.954 Å / 相対比: 1
反射
解像度: 1.23→40 Å / Num. obs: 11526 / % possible obs: 97.7 %
反射 シェル
解像度: 1.23→1.27 Å / % possible all: 91.7
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0005
精密化
SCALEPACK
データスケーリング
MOLREP
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 1.23→25.58 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.976 / SU B: 1.06 / SU ML: 0.022 / 交差検証法: THROUGHOUT / ESU R: 0.045 / ESU R Free: 0.041 / 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
0.15067
1131
9.8 %
RANDOM
Rwork
0.12971
-
-
-
obs
0.13183
10393
97.56 %
-
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: 14.525 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.44 Å2
0 Å2
0.05 Å2
2-
-
0.3 Å2
0 Å2
3-
-
-
0.16 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.23→25.58 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
393
0
0
64
457
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.021
0.022
401
X-RAY DIFFRACTION
r_bond_other_d
0.011
0.02
331
X-RAY DIFFRACTION
r_angle_refined_deg
1.895
1.968
546
X-RAY DIFFRACTION
r_angle_other_deg
2.358
3
785
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.176
5
50
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
27.849
25.294
17
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.041
15
64
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
2.384
15
1
X-RAY DIFFRACTION
r_chiral_restr
0.138
0.2
60
X-RAY DIFFRACTION
r_gen_planes_refined
0.018
0.02
446
X-RAY DIFFRACTION
r_gen_planes_other
0.014
0.02
75
X-RAY DIFFRACTION
r_nbd_refined
0.174
0.13
69
X-RAY DIFFRACTION
r_nbd_other
0.112
0.13
313
X-RAY DIFFRACTION
r_nbtor_refined
0.145
0.1
210
X-RAY DIFFRACTION
r_nbtor_other
0.062
0.1
227
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.076
0.1
65
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
0.05
0.13
5
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.162
0.13
32
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.055
0.1
19
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
2.238
2
333
X-RAY DIFFRACTION
r_mcbond_other
0.912
2
104
X-RAY DIFFRACTION
r_mcangle_it
2.502
3
414
X-RAY DIFFRACTION
r_scbond_it
2.682
2
181
X-RAY DIFFRACTION
r_scangle_it
3.28
3
132
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: 1.23→1.262 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.201
68
-
Rwork
0.17
716
-
obs
-
-
91.48 %
精密化 TLS
手法: refined / Origin x: 9.138 Å / Origin y: -0.048 Å / Origin z: 3.471 Å