手法: 蒸気拡散法 / pH: 7.5 詳細: PROTEIN WAS CRYSTALLIZED FROM SOLUTIONS CONTAINING 10 MG/ML PROTEIN, 4 MM TRIS BUFFER (PH7.5), AND 16% PEG 4000 (W/V), EQUILIBRATED AGAINST 12% PEG 4000 BY VAPOR DIFFUSION AT ROOM TEMPERATURE., vapor diffusion
モノクロメーター: GRAPHITE(002) / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 1.5418 Å / 相対比: 1
反射
解像度: 1.6→8 Å / Num. obs: 9073 / % possible obs: 77.9 % / Observed criterion σ(I): 2 / Biso Wilson estimate: 21.5 Å2 / Rmerge(I) obs: 0.043
反射 シェル
解像度: 1.6→2 Å / % possible all: 60.8
-
解析
ソフトウェア
名称
バージョン
分類
X-PLOR
3.1
モデル構築
X-PLOR
3.1
精密化
R-AXIS
IIC
データ削減
R-AXIS
II
データスケーリング
X-PLOR
3.1
位相決定
精密化
構造決定の手法: DIFFERENCE FOURIERS / 解像度: 1.6→8 Å / Rfactor Rfree error: 0.0094 / Data cutoff high absF: 100000 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2 詳細: MEAN B FACTOR INCLUDES THE CONTRIBUTION FROM ALL HYDROGEN ATOMS. THE B-FACTORS OF ALL HYDROGEN ATOMS IN WATER ARE SET TO 35.
Rfactor
反射数
%反射
Selection details
Rfree
0.288
941
10.4 %
RANDOM
Rwork
0.209
-
-
-
obs
0.209
9016
77.9 %
-
原子変位パラメータ
Biso mean: 29.6 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.4616 Å2
0 Å2
2.8596 Å2
2-
-
-0.996 Å2
0 Å2
3-
-
-
1.4576 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.3 Å
0.23 Å
Luzzati d res low
-
6 Å
精密化ステップ
サイクル: LAST / 解像度: 1.6→8 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
682
0
0
53
735
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
x_bond_d
0.017
X-RAY DIFFRACTION
x_bond_d_na
X-RAY DIFFRACTION
x_bond_d_prot
X-RAY DIFFRACTION
x_angle_d
X-RAY DIFFRACTION
x_angle_d_na
X-RAY DIFFRACTION
x_angle_d_prot
X-RAY DIFFRACTION
x_angle_deg
3.4
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
27.63
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
1.39
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
2.5
1.5
X-RAY DIFFRACTION
x_mcangle_it
4.15
2
X-RAY DIFFRACTION
x_scbond_it
4.21
2
X-RAY DIFFRACTION
x_scangle_it
6.76
2.5
LS精密化 シェル
解像度: 1.6→1.67 Å / Rfactor Rfree error: 0.058 / Total num. of bins used: 8