タイプ: Bruker DMX600 / 製造業者: Bruker / モデル: DMX600 / 磁場強度: 600 MHz
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解析
ソフトウェア
名称
分類
X-PLOR
モデル構築
X-PLOR
精密化
X-PLOR
位相決定
NMR software
名称
バージョン
開発者
分類
X-PLOR (MODIFIED)
(MODIFIED)
BRUNGER (MODIFICATIONS: NILGES)
精密化
X-PLOR
構造決定
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: STRUCTURES WERE CALCULATED WITH A MODIFIED VERSION OF X-PLOR WITH A SIMULATED ANNEALING PROTOCOL. AN AUTOMATED PROCEDURE (ARIA) WAS USED TO AUTOMATICALLY CALIBRATE, SELECT AND ASSIGN PEAK ...詳細: STRUCTURES WERE CALCULATED WITH A MODIFIED VERSION OF X-PLOR WITH A SIMULATED ANNEALING PROTOCOL. AN AUTOMATED PROCEDURE (ARIA) WAS USED TO AUTOMATICALLY CALIBRATE, SELECT AND ASSIGN PEAK LISTS FROM HOMONUCLEAR H2O AND D2O AND N15-EDITED 3D NOESY SPECTRA. 20 STRUCTURES WERE ITERATIVELY REFINED, AND THE NOE DATA RE-ASSIGNED ON THE BASIS OF THE 7 LOWEST ENERGY STRUCTURES IN EACH ITERATION. THE AUTOMATICALLY GENERATED ASSIGNMENTS WERE CHECKED MANUALLY AND CORRECTED IF NECESSARY. THE FINAL LIST OF RESTRAINTS CONTAINED 2008 UNAMBIGUOUS RESTRAINTS AND 280 AMBIGUOUS RESTRAINTS WITH MAXIMALLY 5 ASSIGNMENT POSSIBILITIES. WITH THE FINAL RESTRAINT LIST, A TOTAL OF 75 STRUCTURES WERE CALCULATED. THE 23 STRUCTURES WITH THE LOWEST TOTAL ENERGY WERE REFINED IN AN EXPLICIT SHELL OF WATER. THE STRUCTURAL STATISTICS GIVEN BELOW ARE FOR THE STRUCTURES AFTER THE REFINEMENT IN WATER. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL REFERENCE ABOVE. THE 23 DEPOSITED STRUCTURES ARE IN ORDER OF RISING RESTRAINT ENERGY AFTER WATER REFINEMENT. NOES TO ALL PROCHIRAL GROUPS WERE TREATED WITH A FLOATING CHIRALITY APPROACH THAT ALLOWS EXPLICIT SWAPPING OF PROTONS AND METHYL GROUPS; THE ATOM NAMES IN THE COORDINATE ENTRY HAVE BEEN RENAMED TO BE CONSISTENT WITH STANDARD IUB/IUPAC CONVENTION.
NMRアンサンブル
コンフォーマー選択の基準: LOWEST ENERGY / 計算したコンフォーマーの数: 75 / 登録したコンフォーマーの数: 23