構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.24→43.45 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.973 / SU B: 1.213 / SU ML: 0.024 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.043 / ESU R Free: 0.04 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: based on 2089768 by addition of thiophene to the double bond in the thiophene present in 2089768 ligand density leaves no doubt about the stereochemistry CH-O H-bond of carboxylate in 8- ...詳細: based on 2089768 by addition of thiophene to the double bond in the thiophene present in 2089768 ligand density leaves no doubt about the stereochemistry CH-O H-bond of carboxylate in 8-membered ring intramolecular H-bond of carboxylate in 6-membered ring
Rfactor
反射数
%反射
Selection details
Rfree
0.1586
1841
5.1 %
RANDOM
Rwork
0.1353
-
-
-
obs
0.1365
34341
95.1 %
-
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