タイプ: Bruker DMX / 製造業者: Bruker / モデル: DMX / 磁場強度: 600 MHz
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解析
NMR software
名称
バージョン
開発者
分類
DYANA
1.5
Guentert
構造決定
NMRPipe
2
Delaglio
解析
XwinNMR
2.6
collection
DYANA
1.5
Guentert,P., Mumenthaler,C., & Wuthrich,K.
精密化
精密化
手法: simulated annealing, torsion angle dynamics / ソフトェア番号: 1 詳細: 20 CONFORMERS COMPATIBLE WITH THE NMR CONSTRAINTS WERE CALCULATED USING DYANA 1.5 AND THE STANDARD TORSION ANGLE SIMULATED ANNEALING PROTOCOL. PRELIMINARY CALCULATIONS WERE CARRIED OUT ...詳細: 20 CONFORMERS COMPATIBLE WITH THE NMR CONSTRAINTS WERE CALCULATED USING DYANA 1.5 AND THE STANDARD TORSION ANGLE SIMULATED ANNEALING PROTOCOL. PRELIMINARY CALCULATIONS WERE CARRIED OUT INDEPENDENTLY FOR MATRIX AND CAPSID N-TERMINAL DOMAINS OF THE PROTEIN. INITIALLY ONLY NOE DISTANCE CONSTRAINTS WERE IMPOSED. UNAMBIGUOUS H-BONDS WERE ALSO INCORPORATED TO REINFORCE CANONICAL SECONDARY STRUCTURE. THE INITIAL STRUCTURES WERE THEN USED TO ASSESS THE ACCURACY OF THE TORSION ANGLE CONSTRAINTS GENERATED BY ANALYSIS OF HA, CA, CB, CO AND N CHEMICAL SHIFTS WITH THE PROGRAM TALOS. FINALLY, ALL THE CONSTRAINTS WERE USED TO CALCULATE THE STRUCTURE OF THE WHOLE PROTEIN.
代表構造
選択基準: lowest energy
NMRアンサンブル
コンフォーマー選択の基準: target function / 計算したコンフォーマーの数: 100 / 登録したコンフォーマーの数: 20