モノクロメーター: Double Crystal Si(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: 1.000034 Å / 相対比: 1
反射
解像度: 1.78→50 Å / Num. obs: 65785 / % possible obs: 93.95 % / 冗長度: 2.85 % / Biso Wilson estimate: 36.93 Å2 / Rsym value: 0.041 / Net I/σ(I): 21.67
反射 シェル
解像度: 1.78→1.84 Å / 冗長度: 1.87 % / Mean I/σ(I) obs: 1.94 / Num. unique all: 4773 / Rsym value: 0.338 / % possible all: 68.72
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解析
ソフトウェア
名称
バージョン
分類
DENZO
データ削減
SCALEPACK
データスケーリング
EPMR
位相決定
REFMAC
5.1.9999
精密化
精密化
構造決定の手法: 分子置換 開始モデル: TM0820 has been phased with EPMR program (500 generations, default low and high resolution limits) using a model based on the template 1o2d (TM0920)
解像度: 1.78→49.6 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.962 / SU B: 5.628 / SU ML: 0.088 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.118 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE MODEL OF THE ACTIVE SITE AROUND THE METAL (FE) IS APPARENTLY STILL INCOMPLETE, AND POSSIBLY A SUPERPOSITION OF STATES: THE METAL (FE) ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE MODEL OF THE ACTIVE SITE AROUND THE METAL (FE) IS APPARENTLY STILL INCOMPLETE, AND POSSIBLY A SUPERPOSITION OF STATES: THE METAL (FE) AND THE NAP ARE PARTIALLY OCCUPIED. OMIT DENSITY FOR THE NICOTINAMIDE RING IS WEAK. RESIDUAL DIFFERENCE DENSITY PEAKS PERSIST NEAR NICOTINAMIDE NC5 ATOM AND H272 IN BOTH CHAINS (WEAKER IN B). ONLY ONE STATE, THE MOST DEFENSIBLE ONE, HAS BEEN MODELLED. UNACCOUNTED TUBULAR DENSITY NEXT TO RESIDUES 222 AND 311 IN BOTH CHAINS. UNACCOUNTED STRONG POSITIVE DENSITY NEAR A7/B20 AND B7/A20
Rfactor
反射数
%反射
Selection details
Rfree
0.19265
3343
5.1 %
RANDOM
Rwork
0.14224
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obs
0.14475
62407
93.86 %
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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: BABINET MODEL WITH MASK