モノクロメーター: double crystal Si(111) / 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: 0.979 Å / 相対比: 1
反射
解像度: 2.6→50 Å / Num. all: 43186 / Num. obs: 41968 / % possible obs: 97.1 % / 冗長度: 5.7 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 30
反射 シェル
解像度: 2.6→2.64 Å / 冗長度: 5.9 % / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 5.1 / % possible all: 100
-
解析
ソフトウェア
名称
バージョン
分類
HKL-2000
データ収集
MLPHARE
位相決定
REFMAC
5.6.0117
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: 2.6→40.01 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.903 / SU B: 11.706 / SU ML: 0.247 / 交差検証法: THROUGHOUT / ESU R: 1.012 / ESU R Free: 0.336 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
反射数
%反射
Selection details
Rfree
0.25566
2187
5.1 %
RANDOM
Rwork
0.18445
-
-
-
obs
0.18807
40953
93.04 %
-
all
-
43940
-
-
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: 47.418 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.16 Å2
0 Å2
0 Å2
2-
-
-0.27 Å2
0 Å2
3-
-
-
0.42 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.6→40.01 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
9494
0
20
138
9652
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.02
9740
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.797
1.982
13258
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.543
5
1226
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.619
24.798
396
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
21.209
15
1618
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.574
15
40
X-RAY DIFFRACTION
r_chiral_restr
0.126
0.2
1500
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
7352
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
Refine LS restraints NCS
Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION