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
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 1 Å / 相対比: 1
反射
解像度: 1.35→50 Å / Num. obs: 43529 / % possible obs: 96.3 % / Observed criterion σ(I): -3 / 冗長度: 6.44 % / Biso Wilson estimate: 20.4 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.36
反射 シェル
解像度: 1.35→1.44 Å / 冗長度: 6.16 % / Rmerge(I) obs: 0.72 / Mean I/σ(I) obs: 1.5 / % possible all: 93.5
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.6.0112
精密化
XDS
データ削減
SADABS
データスケーリング
REFMAC
位相決定
精密化
構造決定の手法: OTHER 開始モデル: NONE 解像度: 1.35→39.43 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.96 / SU B: 3.081 / SU ML: 0.052 / 交差検証法: THROUGHOUT / ESU R: 0.065 / ESU R Free: 0.064 / 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
0.20091
2097
5.1 %
RANDOM
Rwork
0.15033
-
-
-
obs
0.15285
39386
91.98 %
-
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