D.A. Case, T.A. Darden, T.E. Cheatham, III, C.L. Simmerling, J. Wang, R.E. Duke, R. Luo, K.M. Merz, B. Wang, D.A. Pearlman, M. Crowley, S. Brozell, V. Tsui, H. Gohlke, J. Mongan, V. Hornak, G. Cui, P. Beroza, C. Schafmeister, J.W. Caldwell, W.S. Ross, andP.A. Kollman.
精密化
Sparky
3.109
T. D. GoddardandD. G. Kneller
データ解析
NMRPipe
F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. PfeiferandA. Bax
解析
精密化
手法: protein structure - fast torsion angle dynamics algorithm (CYANA2.0), DNA structure - NUCGEN, simulated annealing with NMR-derived energy restraints (AMBER7.0), protein-DNA complex - ...手法: protein structure - fast torsion angle dynamics algorithm (CYANA2.0), DNA structure - NUCGEN, simulated annealing with NMR-derived energy restraints (AMBER7.0), protein-DNA complex - simulated annealing with NMR-derived energy restraints (AMBER7.0), protein-DNA complex refinement - explicit solvent MD simulations (AMBER7.0) ソフトェア番号: 1 詳細: 1724 total restraints used, 1076 protein distance restraints(NOESY), 34 protein hydrogen bond restraints(3D NOESY ,i-i+4), 134 angle restraints(HNHA), 192 DNA distance restraints(2D NOESY), ...詳細: 1724 total restraints used, 1076 protein distance restraints(NOESY), 34 protein hydrogen bond restraints(3D NOESY ,i-i+4), 134 angle restraints(HNHA), 192 DNA distance restraints(2D NOESY), 55 watson-crick restraints(B-DNA), 200 DNA angle restraints(B-DNA), 33 protein-DNA distance restraints (2D NOESY)
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: structures with the lowest energy 計算したコンフォーマーの数: 100 / 登録したコンフォーマーの数: 20