溶液NMR / ALL CALCULATIONS WERE PERFORMED USING X-PLOR V3.8 WITH SCRIPTS FROM THE X-PLOR 3.1 MANUAL A. A. BRUNGER (1992), NEW HAVEN: YALE UNIVERSITY PRESS ACCORDING TO THE METHOD DESCRIBED BY M. NILGES, G. M. CLORE, A. M. GRONENBORN
Text: CBDN2 WAS STUDIED IN THE PRESENCE OF SATURATING CONCENTRATIONS OF CELLOPENTAOSE. HOWEVER, DUE TO SPECTRAL OVERLAP, THE OLIGOSACCHARIDE WAS NOT INCLUDED IN THE STRUCTURE CALCULATIONS
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試料調製
詳細
Solution-ID
内容
1
1.5 TO 2 MM CBDN2 U-15N, 13C; UP TO 22-FOLD MOLAR EXCESS OF CELLOPENTAOSE; IN 50 MM NACL, 50 MM PHOSPHATE BUFFER K AT PH* 6.5,
2
1.5 TO 2 MM CBDN2 U-15N; UP TO 22-FOLD MOLAR EXCESS OF CELLOPENTAOSE; IN 50 MM NACL, 50 MM PHOSPHATE BUFFER K AT PH* 6.5,
3
1.5 TO 2 MM CBDN2 UNLABELED; UP TO 22-FOLD MOLAR EXCESS OF CELLOPENTAOSE; IN 50 MM NACL, 50 MM PHOSPHATE BUFFER K AT PH* 6.5,
手法: ALL CALCULATIONS WERE PERFORMED USING X-PLOR V3.8 WITH SCRIPTS FROM THE X-PLOR 3.1 MANUAL A. A. BRUNGER (1992), NEW HAVEN: YALE UNIVERSITY PRESS ACCORDING TO THE METHOD DESCRIBED BY M. ...手法: ALL CALCULATIONS WERE PERFORMED USING X-PLOR V3.8 WITH SCRIPTS FROM THE X-PLOR 3.1 MANUAL A. A. BRUNGER (1992), NEW HAVEN: YALE UNIVERSITY PRESS ACCORDING TO THE METHOD DESCRIBED BY M. NILGES, G. M. CLORE, A. M. GRONENBORN ソフトェア番号: 1 詳細: A TOTAL OF 1510 NOE DERIVED DISTANCE RESTRAINTS THAT COMPRISE 700 INTRARESIDUE, 332 SEQUENTIAL, 83 SHORT RANGE (1<|I-J|<=4), 394 LONG RANGE (|I-J|>4) WERE INCLUDED.. 1 DISULPHIDE BOND DISTANCE RESTRAINT, 86 HYDROGEN BOND RESTRAINTS, 53 PHI ANGLE RESTRAINTS, 70 PSI ANGLE RESTRAINTS, AND 48 CHI1 RESTRAINTS WERE ALSO INCLUDED.
代表構造
選択基準: minimized average structure
NMRアンサンブル
コンフォーマー選択の基準: STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY,STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY 計算したコンフォーマーの数: 60 / 登録したコンフォーマーの数: 22