Text: CHEMICAL SHIFT ASSIGNMENTS WERE OBTAINED FROM STANDARD 3D TRIPLE-RESONANCE EXPERIMENTS, USING THE AUTOMATED METHOD OF GARANT (C. BARTELS)
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試料調製
詳細
内容: 1 mM cofactor B ubiquitin-like domain U-15N, 13C; 20 mM sodium phosphate buffer; 50 mM NaCl 溶媒系: 90% H2O/10% D2O
試料状態
イオン強度: 50 mM NaCl + 20 mM NaPO4 / pH: 6.5 / 圧: AMBIENT / 温度: 298 K
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NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M
放射波長
相対比: 1
NMRスペクトロメーター
タイプ: Bruker DRX / 製造業者: Bruker / モデル: DRX / 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
XwinNMR
3.1
BRUKERBIOSPIN
collection
NMRPipe
2.1
F. DELAGLIO
解析
XEASY
1.4
C. BARTELS
データ解析
SPSCAN
1.1.0
R. GLASER
データ解析
CYANA
1.0.6
HERRMANN, GUENTERT, WUETHRICH
精密化
XPLOR-NIH
2.0.6
SCHWIETERS, KUSZEWSKI, TJANDRA, CLORE
精密化
精密化
手法: TORSION ANGLE DYNAMICS, CARTESIAN MOLECULAR DYNAMICS IN EXPLICIT SOLVENT ソフトェア番号: 1 詳細: The C-terminal residues 91-120 were disordered (as evidenced by 15N relaxation data) and were excluded from the model. INITIAL STRUCTURES WERE GENERATED USING THE CANDID MODULE OF CYANA. ...詳細: The C-terminal residues 91-120 were disordered (as evidenced by 15N relaxation data) and were excluded from the model. INITIAL STRUCTURES WERE GENERATED USING THE CANDID MODULE OF CYANA. ADDITIONAL NOE ASSIGNMENTS WERE DETERMINED MANUALLY. PHI AND PSI TORSION ANGLE CONSTRAINTS WERE GENERATED FROM CHEMICAL SHIFT DATABASE SEARCHING USING THE PROGRAM TALOS (G. CORNILESCU).
代表構造
選択基準: closest to the average
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