Text: NOESY experiments were performed at 298 K at three different mixing times (0.080s, 0.120s, 0.350s) for distance restraints calculations and cross-peak volume measurements
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1mMLCTI, unbufferedsolution, 90% H2O, 10% D2O
90% H2O/10% D2O
2
1mMLCTI, unbufferedsolution, 100% D2O
100% D2O
試料状態
Conditions-ID
イオン強度
pH
圧 (kPa)
温度 (K)
1
3mM
3
ambient
288K
2
3mM
3
ambient
293K
3
3mM
3
ambient
298K
4
3mM
3
ambient
303K
5
5mM
4.2
ambient
298K
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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 AMX / 製造業者: Bruker / モデル: AMX / 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
2.6
collection
XwinNMR
2.6
解析
Sparky
3.106
Goddard, T.D. andKneller, D.G.
データ解析
X-PLOR
3.1851
Brunger, A.T.
精密化
X-PLOR
3.1851
Brunger, A.T.
iterativematrixrelaxation
精密化
手法: simulated annealing, molecular dynamics matrix relaxation energy minimization ソフトェア番号: 1 詳細: the structures are based on a total of 2745 restraints, of which 632 are NOE-derived distance constraints for the initial stage of Simulated Annealing, 2068 are NOESY-derived cross-peak ...詳細: the structures are based on a total of 2745 restraints, of which 632 are NOE-derived distance constraints for the initial stage of Simulated Annealing, 2068 are NOESY-derived cross-peak volumes for final refinement, 29 vicinal coupling constants restraints, 16 distance restraints for hydrogen bond definitions; The chloride atoms at the end of each model were added during the refinement stage of restrained energy minimization to reduce overall charge. Positions are not experimentally determined but are a result of calculations
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: back calculated data agree with experimental NOESY spectrum 計算したコンフォーマーの数: 52 / 登録したコンフォーマーの数: 20