マシュー密度: 2.86 Å3/Da / 溶媒含有率: 57.07 % 解説: AN INITIAL MODEL WAS BUILT USING A 3-WAVELENGTH SE- MET MAD DATA SET. THIS INITIAL MODEL WAS USED AS IN MOLECULAR REPLACEMENT WITH THE HIGHEST RESOLUTION NATIVE DATA SET THAT IS DESCRIBED IN ...解説: AN INITIAL MODEL WAS BUILT USING A 3-WAVELENGTH SE- MET MAD DATA SET. THIS INITIAL MODEL WAS USED AS IN MOLECULAR REPLACEMENT WITH THE HIGHEST RESOLUTION NATIVE DATA SET THAT IS DESCRIBED IN 4CB8. THE REFINED STRUCTURE OF 4CB8 WAS USED AS A MOLECULAR REPLACEMENT MODEL FOR THIS ENTRY. THE SE-MET DATA SET AND DERIVED SHARP DATA ARE INCLUDED WITH THIS ENTRY.
モノクロメーター: SI / 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: 0.9795 Å / 相対比: 1
反射
解像度: 3→81.47 Å / Num. obs: 15841 / % possible obs: 100 % / 冗長度: 13.4 % / Rmerge(I) obs: 0.11 / Net I/σ(I): 16.4
反射 シェル
解像度: 3→3.2 Å / 冗長度: 13.6 % / Rmerge(I) obs: 0.92 / Mean I/σ(I) obs: 3.1 / % possible all: 100
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解析
ソフトウェア
名称
バージョン
分類
XDS
データ削減
Aimless
データスケーリング
PHASER
位相決定
SHARP
位相決定
REFMAC
5.7.0032
精密化
精密化
構造決定の手法: 多波長異常分散 開始モデル: NONE 解像度: 3→65.46 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.904 / SU B: 21.211 / SU ML: 0.38 / 交差検証法: THROUGHOUT / ESU R Free: 0.464 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. A 3-WAVELENGTH SE-MAD EXPERIMENT WAS CARRIED OUT TO GET AN INITIAL MODEL. THIS MODEL WAS USED AS A MOLECULAR REPLACEMENT MODEL FOR THE ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. A 3-WAVELENGTH SE-MAD EXPERIMENT WAS CARRIED OUT TO GET AN INITIAL MODEL. THIS MODEL WAS USED AS A MOLECULAR REPLACEMENT MODEL FOR THE HIGHER RESOLUTION STRUCTURE DESCRIBED IN THIS ENTRY. THE OBSERVED DATA AND SHARP REFINEMENT RESULTS FOR THE SE-MET DATA ARE INCLUDED IN THE STRUCTURE-FACTOR CIF FILES.
Rfactor
反射数
%反射
Selection details
Rfree
0.29867
787
5 %
RANDOM
Rwork
0.21824
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-
-
obs
0.22216
14963
99.96 %
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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