構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.12→43.7 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.973 / SU B: 1.344 / SU ML: 0.027 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.033 / ESU R Free: 0.034 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: three comformations of ligand, some of which are mutually exclusive also, a fragment was identified that ends at the thiol - maybe starting material?
Rfactor
反射数
%反射
Selection details
Rfree
0.1743
2471
5.1 %
RANDOM
Rwork
0.1468
-
-
-
obs
0.1482
46447
95.97 %
-
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