ChemComp-RB6 / (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylicacid / BAL 9141, bound form / ceftobiprole, bound form
分子量: 536.585 Da / 分子数: 1 / 由来タイプ: 合成 / 式: C20H24N8O6S2 / タイプ: SUBJECT OF INVESTIGATION
解像度: 3→50.01 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.899 / SU B: 18.09 / SU ML: 0.322 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 1.849 / ESU R Free: 0.425 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY LINK C05 LIG A1001 OG SER A 492 1555 1555
Rfactor
反射数
%反射
Selection details
Rfree
0.2664
1483
5.2 %
RANDOM
Rwork
0.2073
-
-
-
obs
0.2104
26959
83.47 %
-
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