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: 0.9791 Å / 相対比: 1
反射
解像度: 2.61→50 Å / Num. obs: 37362 / % possible obs: 99.9 % / Observed criterion σ(I): -0.5 / 冗長度: 6.5 % / Rsym value: 0.132 / Net I/σ(I): 5
反射 シェル
解像度: 2.61→2.7 Å / 冗長度: 5 % / Rmerge(I) obs: 0.94 / Mean I/σ(I) obs: 0.8 / % possible all: 99.6
-
解析
ソフトウェア
名称
バージョン
分類
SHELXD
位相決定
REFMAC
5.3.0034
精密化
DENZO
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: 2.8→20 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.934 / SU B: 20.729 / SU ML: 0.338 / 交差検証法: THROUGHOUT / ESU R: 0.371 / ESU R Free: 0.285 / 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
0.28009
849
3.1 %
RANDOM
Rwork
0.26275
-
-
-
obs
0.26331
26642
90.51 %
-
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 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 127.928 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-4.25 Å2
0 Å2
0 Å2
2-
-
-4.25 Å2
0 Å2
3-
-
-
8.5 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.8→20 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3194
0
20
0
3214
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.021
3285
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.153
1.94
4477
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.92
5
404
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.26
24.834
151
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
20.321
15
551
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.03
15
15
X-RAY DIFFRACTION
r_chiral_restr
0.089
0.2
507
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
2465
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.129
0.3
1463
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.298
0.5
2169
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.131
0.5
155
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
0.078
0.3
55
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.111
0.5
2
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
1.895
2
2063
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
3.504
3
3260
X-RAY DIFFRACTION
r_scbond_it
3.932
4
1394
X-RAY DIFFRACTION
r_scangle_it
6.262
6
1216
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
Refine LS restraints NCS
Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION