structures with acceptable covalent geometry, structures with favorable non-bond energy, structures with the least restraint violations
代表モデル
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要素
#1: タンパク質・ペプチド
Exendin-4
分子量: 4191.588 Da / 分子数: 1 / 由来タイプ: 合成 詳細: The protein was produced using FMOC synthesis. The sequence occurs naturally in the salivary secretion of Heloderma suspectum (Gila monster). 参照: UniProt: P26349
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D NOESY
1
2
1
2D TOCSY
NMR実験の詳細
Text: 2D NOESYs performed with mixing times of 60, 150 (deuterated medium), 160ms.
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試料調製
詳細
内容: Natural abundance 溶媒系: 2mg/ml in pH 5.9 15mM phosphate buffer with 30 vol-% trifluoroethanol added
タイプ: Bruker DMX / 製造業者: Bruker / モデル: DMX / 磁場強度: 750 MHz
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解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
Bruker
collection
Felix
95
MSI
解析
CNS
0.9
Brunger
構造決定
CNS
0.9
Brunger
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: The structures were calculated using CNS 0.9 with 294 NOE distance constraints, 20 distance constraints from defined torsion angles, and 116 anti-distance constraints. No hydrogen bond constraints were employed.
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 favorable non-bond energy, structures with the least restraint violations 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 36