解像度: 1.59→7.99 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.951 / SU B: 1.22 / SU ML: 0.045 / 交差検証法: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.078 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; The authors think the intermediate structure between substrate and product; The tert-butyl isocyanide (TB0) substrate binds the metal ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; The authors think the intermediate structure between substrate and product; The tert-butyl isocyanide (TB0) substrate binds the metal directly and then a water molecule, which, activated by O delta atom of CSO, makes a nucleophilic attack on the isonitrile carbon to produce tBuNH2 and CO. These atoms may be disordered because the occupancies of oxygen atom of CMO and O delta atom of CSO were converged to 0.30 and 0.70 respectively. When a water molecule, which, activated by O delta atom of CSO, comes close to the substrate, kicks the O delta atom out of the active center.
Rfactor
反射数
%反射
Selection details
Rfree
0.18487
2973
5.1 %
RANDOM
Rwork
0.15674
-
-
-
obs
0.15817
55536
97.35 %
-
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