The ligand was identified based on the electron density maps and was not originally present in ...The ligand was identified based on the electron density maps and was not originally present in protein solution or crystallization conditions. Based on the results described by R. Mejia, et al., 1999 authors concluded that vaccenic acid is likely to bind to a protein.
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.32 Å3/Da / 溶媒含有率: 47.04 %
結晶化
温度: 292 K / 手法: 蒸気拡散法, シッティングドロップ法 / 詳細: 4 M Formate
モノクロメーター: C(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: 0.97872 Å / 相対比: 1
反射
解像度: 1.5→50 Å / Num. obs: 17852 / % possible obs: 99.6 % / 冗長度: 27.7 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 87.8
反射 シェル
解像度: 1.5→1.53 Å / 冗長度: 28.3 % / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 6.9 / % possible all: 100
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解析
ソフトウェア
名称
バージョン
分類
BLU-MAX
データ収集
HKL-3000
データスケーリング
HKL-3000
位相決定
REFMAC
5.8.0135
精密化
Coot
モデル構築
HKL-3000
データ削減
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.5→42.42 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.95 / SU B: 2.181 / SU ML: 0.041 / 交差検証法: THROUGHOUT / ESU R: 0.077 / ESU R Free: 0.079 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The ligand was identified based on the electron density maps and was not originally present in protein solution or crystallization ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The ligand was identified based on the electron density maps and was not originally present in protein solution or crystallization conditions. Based on the results described by R. Mejia, et al., 1999 authors concluded that vaccenic acid is likely to bind to a protein.
Rfactor
反射数
%反射
Selection details
Rfree
0.22231
848
4.8 %
RANDOM
Rwork
0.192
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obs
0.1934
16907
99.57 %
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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