手法: torsion angle dynamics, water refinement / ソフトェア番号: 1 詳細: CYANA 2.1 was used to determine 250 initial solutions of which 25 were selected as the initial ensemble. 5000 steps of torsion angle dynamics were performed, XPLOR-NIH 2.21 was used to ...詳細: CYANA 2.1 was used to determine 250 initial solutions of which 25 were selected as the initial ensemble. 5000 steps of torsion angle dynamics were performed, XPLOR-NIH 2.21 was used to further refine the 25 structure in explicit solvent. 2000 hot steps at 500 K were performed followed by 500 cool steps down to 100 K in 100 K steps.
NMR constraints
NOE constraints total: 445 / NOE intraresidue total count: 204 / NOE long range total count: 127 / NOE medium range total count: 12 / NOE sequential total count: 102
代表構造
選択基準: lowest energy
NMRアンサンブル
計算したコンフォーマーの数: 25 / 登録したコンフォーマーの数: 15 / Maximum lower distance constraint violation: 0.5 Å / Maximum upper distance constraint violation: 0.5 Å