X線回折 / シンクロトロン / ANOMALOUS DISPERSION TO FIND THE TWO FE ATOMS USING 2.3 ANGSTROM CU ROTATING ANODE/MULTIWIRE DATA. THE REMAINING ATOMS WERE THEN FOUND BY ROTATING A FRAGMENT (FROM ENTRY 1FXL) ABOUT THE IRON ATOMS TO MINIMIZE THE CORRELATION COEFFICIENT BETWEEN F(OBS), F(CALC). / 解像度: 1.4 Å
モノクロメーター: GE(111) / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.9091 Å / 相対比: 1
反射
解像度: 1.4→26.5 Å / Num. obs: 24157 / % possible obs: 99.9 % / 冗長度: 14.5 % / Rmerge(I) obs: 0.047 / Net I/σ(I): 25
反射 シェル
解像度: 1.4→1.5 Å / 冗長度: 10.6 % / Rmerge(I) obs: 0.511 / Mean I/σ(I) obs: 3.42 / % possible all: 100
反射
*PLUS
Num. measured all: 351520
反射 シェル
*PLUS
% possible obs: 100 %
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解析
ソフトウェア
名称
分類
SHELXL-97
モデル構築
SHELXL-97
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
SHELXL-97
位相決定
精密化
構造決定の手法: ANOMALOUS DISPERSION TO FIND THE TWO FE ATOMS USING 2.3 ANGSTROM CU ROTATING ANODE/MULTIWIRE DATA. THE REMAINING ATOMS WERE THEN FOUND BY ROTATING A FRAGMENT (FROM ENTRY 1FXL) ...構造決定の手法: ANOMALOUS DISPERSION TO FIND THE TWO FE ATOMS USING 2.3 ANGSTROM CU ROTATING ANODE/MULTIWIRE DATA. THE REMAINING ATOMS WERE THEN FOUND BY ROTATING A FRAGMENT (FROM ENTRY 1FXL) ABOUT THE IRON ATOMS TO MINIMIZE THE CORRELATION COEFFICIENT BETWEEN F(OBS), F(CALC). 解像度: 1.4→10 Å / Num. parameters: 7544 / Num. restraintsaints: 8916 / 交差検証法: FREE R / σ(F): 0 StereochEM target val spec case: NO RESTRAINTS ON PROSTHETIC GROUP (RESIDUE 98) 立体化学のターゲット値: ENGH AND HUBER 詳細: ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF) BY 3.2%