Text: The structure was determined using triple resonance NMR spectroscopy. Automated resonance assignments were made using AutoAssign. Sidechain assignments were completed manually. Chemical shift ...Text: The structure was determined using triple resonance NMR spectroscopy. Automated resonance assignments were made using AutoAssign. Sidechain assignments were completed manually. Chemical shift assignments were validated using AVS software. Automated NOESY assignments were made using AutoStructure and structure solution was determined using CYANA-2.1.
手法: simulated annealing / ソフトェア番号: 1 詳細: 400 structures were calculated and 20 best conformers were then refined in a shell of water using CNS. Initial dihedral angle constriants were obtained from TALOS. Final quality factors ...詳細: 400 structures were calculated and 20 best conformers were then refined in a shell of water using CNS. Initial dihedral angle constriants were obtained from TALOS. Final quality factors determined using PSVS software. Ordered residues were defined as 8-12,18-30,35-37,43-77.RMSD(ordered residues):Backbone 1.0A, All atoms 1.5A; Ramachandran statistics for all ordered regions: Most favored regions: 91.5%; Additionally allowed: 8.4% and generously allowed: 0.1%. Procheck scores for all ordered residues are (Raw/Z): phi-psi 0.11/0.75 All:0.04/0.24; MolProbity clash score(Raw/Z):13.45/-0.78; RPF scores for goodness of fit of NOESY data: Recall: 0.954; Precision:0.928; F-measure: 0.941; DP-score 0.798.
NMR constraints
NOE constraints total: 971 / NOE intraresidue total count: 93 / NOE long range total count: 199 / NOE medium range total count: 378 / NOE sequential total count: 301
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: 400 / 登録したコンフォーマーの数: 20 / Maximum upper distance constraint violation: 3.39 Å