マシュー密度: 2.41 Å3/Da / 溶媒含有率: 48.89 % 解説: THE AUTHORS STATE THAT RESIDUAL ELECTRON DENSITY WAS IDENTIFIED IN THE ACTIVE SITE DURING THE FINAL STAGES OF REFINEMENT. THE ELECTRON DENSITY COULD BE EXPLAINED AS A MIXTURE OF THE SUBSTRATE ...解説: THE AUTHORS STATE THAT RESIDUAL ELECTRON DENSITY WAS IDENTIFIED IN THE ACTIVE SITE DURING THE FINAL STAGES OF REFINEMENT. THE ELECTRON DENSITY COULD BE EXPLAINED AS A MIXTURE OF THE SUBSTRATE URACIL AND THE PRODUCT 3-UREIDOACRYLATE, EVEN THOUGH NEITHER SUBSTRATE NOR PRODUCT WAS ADDED DURING PURIFICATION OR CRYSTALLIZATION. FOR CLARITY, ONLY THE URACIL WAS INCLUDED IN THE FINAL MODEL. AS MODELED, RUTA AND URACIL DO NOT SHOW EXPECTED INTERACTIONS BASED ON THE PROPOSED MECHANISM. IN PARTICULAR, FOR THE PEROXIDE TO ADD TO THE C4 CARBONYL OF URACIL, A HYDROGEN BOND FROM AN ACID INSTEAD OF A WATER MOLECULE IS EXPECTED. ALSO NEITHER N3 NOR THE C2 CARBONYL IS INVOLVED IN HYDROGEN BONDING FROM AN ACID AS REQUIRED FOR COLLAPSE OF THE TETRAHEDRAL INTERMEDIATE. THESE INTERACTIONS COULD CONCEIVABLY BE PROVIDED BY RESIDUES 274-292, WHICH ARE DISORDERED IN THE CRYSTAL STRUCTURE. Mosaicity: 0.446 ° / Mosaicity esd: 0.004 °
結晶化
温度: 298 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 6 詳細: 2 mM FMN, 1.5 M ammonium sulfate, and 100 mM MES pH 6.0