THE NITRILE (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1- (4-TRIFLUOROMETHYL-PHENYL)- ...THE NITRILE (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1- (4-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPANECARBONYL]-PYRROLIDINE-2- CARBOXYLIC ACID (1-CYANO-CYCLOPROPYL)-AMIDE MAKES A COVALENT BOND TO THE ACTIVE SITE CYS25
-
実験情報
-
実験
実験
手法: X線回折 / 使用した結晶の数: 1
-
試料調製
結晶
マシュー密度: 1.75 Å3/Da / 溶媒含有率: 29.6 % / 解説: CRYSTAL MAY HAVE DRIED DOWN DURING HANDLING
結晶化
pH: 6.5 / 詳細: 0.1 M BIS-TRIS PH 6.5, 0.2 M NACL, 25% PEG 3350
解像度: 1.4→46.37 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.955 / SU B: 4.041 / SU ML: 0.067 / 交差検証法: THROUGHOUT / ESU R: 0.095 / ESU R Free: 0.083 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS GENERATED IN REFMAC, THOSE WITH ZERO OCCUPANCY REMOVED. U VALUES REFINED INDIVIDUALLY COVALENT NITRILE BINDING TO CYS25 SG HAS ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS GENERATED IN REFMAC, THOSE WITH ZERO OCCUPANCY REMOVED. U VALUES REFINED INDIVIDUALLY COVALENT NITRILE BINDING TO CYS25 SG HAS TARGET BOND LENGTHS C-S 1.75, C-N 1.3 AND PLANAR GEOMETRY
Rfactor
反射数
%反射
Selection details
Rfree
0.21779
1604
5 %
RANDOM
Rwork
0.15887
-
-
-
obs
0.16181
30210
90.89 %
-
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