分子量: 6510.591 Da / 分子数: 1 / 由来タイプ: 天然 詳細: FROGS WERE STIMULATED WITH MILD ELECTRIC SHOCKS. SKIN SECRETIONS WERE COLLECTED. BSTI WAS ISOLATED FROM THE SKIN SECRETIONS. 由来: (天然) Bombina bombina (カエル) / 参照: UniProt: Q90248
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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
TOCSY,NOESY
2
2
1
TOCSY,NOESY,DQF-COSY
3
3
1
TOCSY,NOESY,DQF-COSY
4
4
1
TOCSY,NOESY
2
5
2
TOCSY,NOESY,DQF-COSY,ECOSY
3
6
2
TOCSY,NOESY,DQF-COSY
NMR実験の詳細
Text: This structure was determined using standard 2D homonuclear techniques.
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1.5mMBSTI
90% H2O/10% D2O
2
1.5mMBSTI
100% D2O
試料状態
Conditions-ID
pH
圧 (kPa)
温度 (K)
1
5
ambient
283K
2
5
ambient
293K
3
5
ambient
298K
4
5
ambient
305K
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 DMX
Bruker
DMX
750
1
Bruker AMX
Bruker
AMX
500
2
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解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
2.6
Bruker
collection
XwinNMR
2.6
Bruker
解析
XEASY
1.3.7
Eccles
データ解析
DYANA
1.5
Guentert
精密化
X-PLOR
3.815
Brunger
精密化
CHARMM
21
Brooks
精密化
精密化
手法: torsion angle dynamics / ソフトェア番号: 1 詳細: Preliminary structures were generated with a torsion angle dynamics protocol within DYANA. Final structures were generated with TAD in XPLOR. Structures were energy minimised under influence ...詳細: Preliminary structures were generated with a torsion angle dynamics protocol within DYANA. Final structures were generated with TAD in XPLOR. Structures were energy minimised under influence of the CHARMM forcefield.
代表構造
選択基準: lowest energy
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: 50 / 登録したコンフォーマーの数: 20