Text: THE UNLABELED PEPTIDE C20W WAS ASSIGNED USING A 12C,14N-FILTERED NOESY- EXPERIMENT. INTERMOLECULAR NOES BETWEEN 13C,15N-LABELED CALMODULIN AND THE PEPTIDE WERE MEASURED USING A 12C,14N-F2- ...Text: THE UNLABELED PEPTIDE C20W WAS ASSIGNED USING A 12C,14N-FILTERED NOESY- EXPERIMENT. INTERMOLECULAR NOES BETWEEN 13C,15N-LABELED CALMODULIN AND THE PEPTIDE WERE MEASURED USING A 12C,14N-F2-FILTERED NOESY-HSQC EXPERIMENT
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試料調製
詳細
内容: 90% H2O/10% D2O, 100% D2O
試料状態
イオン強度: 0.115 / pH: 6.5 / 圧: 1 atm / 温度: 303 K
結晶化
*PLUS
手法: other / 詳細: NMR
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NMR測定
NMRスペクトロメーター
タイプ
製造業者
モデル
磁場強度 (MHz)
Spectrometer-ID
Bruker DRX600
Bruker
DRX600
600
1
Bruker DRX800
Bruker
DRX800
800
2
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解析
NMR software
名称
バージョン
開発者
分類
X-PLOR
3.851
BRUNGER
精密化
XPLOR
構造決定
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. IT IS IMPOSSIBLE TO SUPERIMPOSE THE N- AND C-TERMINAL DOMAIN OF CAM SIMULTANEOUSLY DUE TO THE LACK OF NOES BETWEEN BOTH DOMAINS. ...詳細: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. IT IS IMPOSSIBLE TO SUPERIMPOSE THE N- AND C-TERMINAL DOMAIN OF CAM SIMULTANEOUSLY DUE TO THE LACK OF NOES BETWEEN BOTH DOMAINS. THEREFOR THE 26 STRUCTURES ARE SUPERIMPOSED ONLY OVER THE BACKBONE ATOMS OF THE C-TERMINAL DOMAIN OF CAM AND THE PEPTIDE C20W. RMSD VALUES OF THE N-TERMINAL DOMAIN OF CAM (LEU A 4 - ALA A 73) ARE 0.85 (BACKBONE) AND 1.27 (HEAVY ATOMS) ANGSTROMS. RMSD VALUE FOR THE C- TERMINAL DOMAIN OF CAM AND THE PEPTIDE C20W (ILE A 85 - MET A 145, GLY B 4 - GLN B 16) ARE 0.57 (BACKBONE) AND 1.08 (HEAVY ATOMS) ANGSTROMS. RESIDUES ALA A 1 - GLN A 3, ARG A 74 - GLU A 84, THR A 146 - LYS A 148 OF CAM AND RESIDUES LEU B 1 - ARG B 3, THR B 17 - LYS B 20 OF THE PEPTIDE C20W ARE DISORDERED.
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: 200 / 登録したコンフォーマーの数: 26