SEQUENCE FOR 1QMT PDB CORRESPONDS TO RECOMBINANT HUMAN ECP. IT INCLUDES THE COMPLETE NATIVE PROTEIN ...SEQUENCE FOR 1QMT PDB CORRESPONDS TO RECOMBINANT HUMAN ECP. IT INCLUDES THE COMPLETE NATIVE PROTEIN AND AN ADDITIONAL MET AT THE N-TERMINAL. THE NATIVE ECP (RESIDUES 1 -133) CORRESPONDS TO RESIDUES 28-160 OF THE ECP PRECURSOR (SWS P12724). RESIDUES 1-27 OF P12724 ARE THE SIGNAL PEPTIDE.
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: 1 Å / 相対比: 1
反射
解像度: 2.4→40 Å / Num. obs: 6916 / % possible obs: 95.7 % / Observed criterion σ(I): 0 / 冗長度: 4.93 % / Biso Wilson estimate: 41.2 Å2 / Rmerge(I) obs: 0.107 / Net I/σ(I): 10.7
反射 シェル
解像度: 2.4→2.49 Å / Rmerge(I) obs: 0.287 / Mean I/σ(I) obs: 3.5 / % possible all: 65
反射
*PLUS
Num. measured all: 34137
反射 シェル
*PLUS
% possible obs: 65 %
-
解析
ソフトウェア
名称
バージョン
分類
X-PLOR
3.851
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
X-PLOR
3.851
位相決定
精密化
構造決定の手法: 分子置換 開始モデル: EOSINOPHIL DERIVED NEUROTOXIN STRUCTURE AT 1.8 ANGSTROMS (COORDINATES NOT SUBMITTED) WAS PROVIDED BY S.MOSIMANN AND M.N.G.JAMES AND USED FOR MOLECULAR REPLACEMENT. 解像度: 2.4→20 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: BULK SOLVENT MODEL USED
Rfactor
反射数
%反射
Selection details
Rfree
0.229
552
8 %
RANDOM
Rwork
0.176
-
-
-
obs
0.176
6907
95.4 %
-
原子変位パラメータ
Biso mean: 38.8 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.32 Å
0.27 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.34 Å
0.38 Å
精密化ステップ
サイクル: LAST / 解像度: 2.4→20 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1102
0
0
27
1129
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
x_bond_d
0.01
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
1.5
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
28.1
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
0.78
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
2.28
1.5
X-RAY DIFFRACTION
x_mcangle_it
3.75
2
X-RAY DIFFRACTION
x_scbond_it
4.15
2
X-RAY DIFFRACTION
x_scangle_it
6.38
2.5
LS精密化 シェル
解像度: 2.4→2.55 Å / Rfactor Rfree error: 0.037 / Total num. of bins used: 6