イオン強度: 20 mM / Label: Exenatide_30mg / pH: 5.35 / 圧: 1 atm / 温度: 315 K
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NMR測定
NMRスペクトロメーター
タイプ: Bruker AVANCE III / 製造業者: Bruker / モデル: AVANCE III / 磁場強度: 600 MHz
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解析
NMR software
名称
開発者
分類
NMRFAM-SPARKY
LeeW, TonelliM, MarkleyJL
chemicalshiftassignment
CS-ROSETTA
Shen, Vernon, Baker and Bax Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples" Oliver F. Lange; Paolo Rossi; Nikolaos G. Sgourakis; Yifan Song; Hsiau-Wei Lee; James M. Aramini; Asli Ertekin; Rong Xiao; Thomas B. Acton; Gaetano T. Montelione; David Baker; Proceedings of the National Academy of Sciences 109(27) 10873-10878 (2012) doi: 10.1073/pnas.1203013109 "De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds," Yang Shen; Philip N. Bryan; Yanan He; John Orban; David Baker; Ad Bax; Protein Science 19, 349-356 (2010) doi: 10.1002/pro.303 "De novo protein structure generation from incomplete chemical shift assignments," Yang Shen; Robert Vernon; David Baker; Ad Bax; J. Biomol. NMR 43, 63-78 (2009) doi: 10.1007/s10858-008-9288-5 "Consistent blind protein structure generation from NMR chemical shift data," Yang Shen; Oliver Lange; Frank Delaglio; Paolo Rossi; James M. Aramini; Gaohua Liu; Alexander Eletsky; Yibing Wu; Kiran K. Singarapu; Alexander Lemak; Alexandr Ignatchenko; Cheryl H. Arrowsmith; Thomas Szyperski; Gaetano T. Montelione; David Baker; Ad Bax; Proceedings of the National Academy of Sciences 105(12) 4685-4690 (2008) doi: 10.1073/pnas.0800256105
structurecalculation
Rosetta
Firas Khatib 1, Seth Cooper, Michael D Tyka, Kefan Xu, Ilya Makedon, Zoran Popovic, David Baker, Foldit Players - Algorithm discovery by protein folding game players. Jack B. Maguire Hugh K. Haddox Devin Strickland Samer F. Halabiya Brian Coventry Jermel R. Griffin Surya V. S. R. K Pulavarti Matthew Cummins David F Thieker Eric Klavins Thomas Szyperski Frank DiMaio David Baker Brian Kuhlman - Perturbing the energy landscape for improved packing during computational protein design
精密化
精密化
手法: molecular dynamics / ソフトェア番号: 2
代表構造
選択基準: medoid
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: 3000 / 登録したコンフォーマーの数: 5