分子量: 1393.694 Da / 分子数: 1 / 由来タイプ: 合成 詳細: THE PARENT SEQUENCE IWGCSGKLICTTA OCCURS IN HIV GP41 PROTEIN. This analogue contains a modified residue BSE which is a beta3-Ser (i.e. with an additional CH2 between NH and Calpha). 参照: UniProt: P12488
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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
2
DQF-COSY
1
3
2
2D NOESY
NMR実験の詳細
Text: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES. NOESY EXPERIMENTS WITH MIXING TIMES FROM 80MS TO 800MS WERE RECORDED IN ORDER TO DEFINE THE BEST CONDITIONS IN ORDER TO AVOID SPIN DIFFUSION.
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試料調製
詳細
Solution-ID
内容
溶媒系
1
2mM peptide ; 500ul DMSO-D6
DMSO-D6
2
4mM peptide ; 500ul DMSO-D6
DMSO-D6
試料状態
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 / 散乱光タイプ: x-ray
放射波長
相対比: 1
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 AVANCE
Bruker
AVANCE
400
1
Bruker AVANCE
Bruker
AVANCE
600
2
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解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
2.6
BrukerGMBH
collection
XEASY
1.2
Bartels C., Xia T., Billeter M., Guentert P. and Wuethrich K., (1995)J. Biomolecular NMR 5, 1-10
データ解析
DYANA
1.5
GuentertP., MumenthalerC., WuethrichK.
精密化
Discover
3
MolecularSimulationInc., SanDiego
精密化
精密化
手法: torsion angle dynamics, molecular dynamics, energy minimization ソフトェア番号: 1 詳細: 50 INITIAL RANDOM STRUCTURES WERE CALCULATED USING SIMULATED ANNEALING IN DYANA SOFTWARE. REFINEMENT WAS DONE WITH 500 STEPS RESTRAINED MINIMIZATION, 35PS MD IN VACUO AT 300K FOR ...詳細: 50 INITIAL RANDOM STRUCTURES WERE CALCULATED USING SIMULATED ANNEALING IN DYANA SOFTWARE. REFINEMENT WAS DONE WITH 500 STEPS RESTRAINED MINIMIZATION, 35PS MD IN VACUO AT 300K FOR EQUILIBRATION, 200PS MD UNDER NMR RESTRAINTS, AND 750PS CONJUGATED GRADIENT EM USING DISCOVER MODULE OF MSI SOFTWARE.
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: target function / 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: 27