温度: 298 K / 手法: 蒸気拡散法 / 詳細: VAPOR DIFFUSION, temperature 298K
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データ収集
回折
平均測定温度: 293 K
放射光源
由来: 回転陽極 / タイプ: RIGAKU RU200
検出器
タイプ: UCSD MARK III / 検出器: AREA DETECTOR
放射
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
相対比: 1
反射
解像度: 1.8→32.02 Å / Num. all: 31531 / Num. obs: 31531 / % possible obs: 97.9 % / Observed criterion σ(I): 0 / Rmerge(I) obs: 0.041 / Net I/σ(I): 20.2
反射 シェル
解像度: 1.8→1.94 Å / Rmerge(I) obs: 0.123 / Mean I/σ(I) obs: 4.4 / Num. unique all: 5956
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解析
ソフトウェア
名称
分類
SDMS
データ収集
SDMS
データ削減
TNT
精密化
SDMS
データスケーリング
TNT
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 1.8→20 Å / σ(F): 0 詳細: ACCORDING TO THE AUTHOR, SOME ATOMS WITH ALTERNATE CONFORMATIONS WERE NOT RESTRAINED DURING REFINEMENT. THEREFORE THEIR OCCUPANCIES MAY BE GREATER THAN 1.0. Only one formation is given for ...詳細: ACCORDING TO THE AUTHOR, SOME ATOMS WITH ALTERNATE CONFORMATIONS WERE NOT RESTRAINED DURING REFINEMENT. THEREFORE THEIR OCCUPANCIES MAY BE GREATER THAN 1.0. Only one formation is given for the isobutyl sidechain of the inhibitor (residue LEN 324), although the electron density suggests some disorder about Chi2. Leucine 202 appears to be in a single conformation (in contrast to the other macrocyclic inhibitor structures, 1PE5 and 1PE7).