A: CYCLOPHILIN A B: CYCLOPHILIN A C: CYCLOPHILIN A D: CYCLOPHILIN A E: CYCLOPHILIN A F: CYCLOPHILIN A G: PEPTIDE FROM THE HIV-1 CAPSID PROTEIN H: PEPTIDE FROM THE HIV-1 CAPSID PROTEIN I: PEPTIDE FROM THE HIV-1 CAPSID PROTEIN J: PEPTIDE FROM THE HIV-1 CAPSID PROTEIN K: PEPTIDE FROM THE HIV-1 CAPSID PROTEIN L: PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
モノクロメーター: SI(111) / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 1.1 Å / 相対比: 1
反射
解像度: 2.55→15 Å / Num. obs: 32487 / % possible obs: 97.2 % / Observed criterion σ(I): 0 / Biso Wilson estimate: 18.1 Å2 / Rsym value: 0.075 / Net I/σ(I): 6
反射 シェル
解像度: 2.55→2.59 Å / Rsym value: 0.206 / % possible all: 98
反射
*PLUS
Num. measured all: 159378 / Rmerge(I) obs: 0.075
反射 シェル
*PLUS
% possible obs: 98 % / Rmerge(I) obs: 0.206
-
解析
ソフトウェア
名称
バージョン
分類
X-PLOR
3.843
モデル構築
X-PLOR
3.843
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
X-PLOR
3.843
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.55→15 Å / Rfactor Rfree error: 0.012 / Data cutoff high absF: 1000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 詳細: BULK SOLVENT MODEL USED THE PROTEIN IS SELENO-METHIONINE SUBSTITUTED, BUT THE SELENO-METHIONINE RESIDUES WERE REFINED AS METHIONINES. THE HIGH R-VALUE FOR THIS STRUCTURE STEMS FROM THE ...詳細: BULK SOLVENT MODEL USED THE PROTEIN IS SELENO-METHIONINE SUBSTITUTED, BUT THE SELENO-METHIONINE RESIDUES WERE REFINED AS METHIONINES. THE HIGH R-VALUE FOR THIS STRUCTURE STEMS FROM THE EXTREME NON-RANDOM DISTRIBUTION OF STRUCTURE FACTOR AMPLITUDES IN THE DATA. THE STRUCTURE HAS BEEN CONFIRMED IN BOTH THE PSEUDO-SPACE GROUP.
Rfactor
反射数
%反射
Selection details
Rfree
0.465
1478
4.9 %
RANDOM
Rwork
0.378
-
-
-
obs
0.378
30093
93.3 %
-
原子変位パラメータ
Biso mean: 16.6 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.65 Å
0.5 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.49 Å
0.4 Å
精密化ステップ
サイクル: LAST / 解像度: 2.55→15 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
5032
0
120
175
5327
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
x_bond_d
0.011
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
26
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
1.36
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
2.21
1.5
X-RAY DIFFRACTION
x_mcangle_it
2.93
2
X-RAY DIFFRACTION
x_scbond_it
3.31
2
X-RAY DIFFRACTION
x_scangle_it
3.88
2.5
LS精密化 シェル
解像度: 2.55→2.71 Å / Rfactor Rfree error: 0.03 / Total num. of bins used: 6