構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.05→43.57 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.968 / SU B: 0.995 / SU ML: 0.022 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.028 / ESU R Free: 0.03 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: ligand has two conformations at 3-Chloro-benzoylamino part a second conformation of the carboxylate is present but not different enough to warrant building (i.e. the carboxylate is somewhat flexible)
Rfactor
反射数
%反射
Selection details
Rfree
0.1822
3075
5.2 %
RANDOM
Rwork
0.1498
-
-
-
obs
0.1514
56561
96.39 %
-
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