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: 1.07 Å / 相対比: 1
反射
解像度: 2.6→24 Å / Num. obs: 6494 / % possible obs: 95 % / Observed criterion σ(I): 2 / 冗長度: 4 % / Rsym value: 0.081 / Net I/σ(I): 6.7
反射 シェル
解像度: 2.6→2.78 Å / 冗長度: 4.2 % / Mean I/σ(I) obs: 2.3 / Rsym value: 0.307 / % possible all: 80.2
反射
*PLUS
Rmerge(I) obs: 0.081
-
解析
ソフトウェア
名称
バージョン
分類
MOSFLM
データ削減
ROTAVATA
データ削減
Agrovata
データ削減
X-PLOR
3.1
モデル構築
X-PLOR
3.1
精密化
CCP4
(AGROVATA
データスケーリング
ROTAVATA
データスケーリング
X-PLOR
3.1
位相決定
精密化
構造決定の手法: 多重同系置換 / 解像度: 2.6→10 Å / Data cutoff high absF: 100000 / Data cutoff low absF: 0.1 / Isotropic thermal model: RESTRAINED / σ(F): 2 詳細: SOLVENT FLATTENING (WITH 50%) SOLVENT) USING PHASES WAS USED TO IMPROVE PHASES (F.O.M. INCREASED FROM 0.75 - 0.86) FOR FITTING. DATA FROM A PT-SOAKED DERIVATIVE CRYSTAL WAS USED FOR ...詳細: SOLVENT FLATTENING (WITH 50%) SOLVENT) USING PHASES WAS USED TO IMPROVE PHASES (F.O.M. INCREASED FROM 0.75 - 0.86) FOR FITTING. DATA FROM A PT-SOAKED DERIVATIVE CRYSTAL WAS USED FOR REFINEMENT BECAUSE IT WAS STRONGER THAN "NATIVE" DATA. THE EXPECTED N-TERMINAL METHYL-PHE WAS VERIFIED BY N-TERMINAL SEQUENCING BUT WAS NOT INCLUDED IN THE MODEL BECAUSE IT WAS NOT APPARENT IN ELECTRON DENSITY. WATERS WERE NOT RESTRAINED DURING REFINEMENT AND TWO WATERS (333 AND 348) MOVED CLOSE TO THE PT SITE.