Text: All spectrometers were equipped with triple resonance (1H, 13C, 15N) probeheads and pulsed-field gradient accessories. The structure was determined using triple-resonance NMR techniques. BEST ...Text: All spectrometers were equipped with triple resonance (1H, 13C, 15N) probeheads and pulsed-field gradient accessories. The structure was determined using triple-resonance NMR techniques. BEST REPRESENTATIVE CONFORMER 1 IN THIS ENSEMBLE is the minimized mean structure of the remaining 20 conformers.
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1.8 mM PCP; 50 mM Na-phosphate buffer pH 5.05
90% H2O/10% D2O
2
1.8 mM PCP U-15N; 50 mM Na-phosphate buffer pH 5.05
90% H2O/10% D2O
3
1.8 mM PCP U-15N,13C; 50 mM Na-phosphate buffer pH 5.05
100% D2O
4
1.8 mM PCP; 50 mM Na-phosphate buffer pH 5.05
100% D2O
試料状態
イオン強度: 50 mM Na-Phosphate / pH: 5.05 / 圧: ambient / 温度: 300 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 AMX
Bruker
AMX
500
1
Bruker DRX
Bruker
DRX
500
2
Bruker DRX
Bruker
DRX
600
3
Bruker DMX
Bruker
DMX
750
4
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解析
NMR software
名称
バージョン
開発者
分類
CC-NMR
Cieslar
精密化
X-PLOR
3.1
Brunger
構造決定
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: USED DISTANCE CONSTRAINTS: 856; intra-residue: 47; sequential: 287; medium range (2<|i-j|<5): 215; long range (|i-j|>4): 253; hydrogen bonds (2 restraints per H-bond): 54;DIHEDRAL ANGLE CONSTRAINTS: 104
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 the lowest energy 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: 21