構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.07→43.73 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.971 / SU B: 1.184 / SU ML: 0.025 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.031 / ESU R Free: 0.033 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: binding mode of benzo[1,2,5]thiadiazol resembles that of fragments from fragment screen. no interaction of ligand with tyrArg pair. Dichloro-thiophene head group is flexible - two conformations were built.
Rfactor
反射数
%反射
Selection details
Rfree
0.1856
2904
5.1 %
RANDOM
Rwork
0.1519
-
-
-
obs
0.1536
53648
96.19 %
-
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