Text: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY. AUTOMATIC BACKBONE ASSIGNMENTS WERE MADE USING AUTOASSIGN. MANUAL SIDE CHAIN ASSIGNMENTS. AUTOMATIC NOESY ASSIGNMENTS AS ...Text: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY. AUTOMATIC BACKBONE ASSIGNMENTS WERE MADE USING AUTOASSIGN. MANUAL SIDE CHAIN ASSIGNMENTS. AUTOMATIC NOESY ASSIGNMENTS AS WELL AS DISTANCE AND HYDROGEN BOND CONSTRAINTS WERE DETERMINED USING AUTOSTRUCTURE. DIHEDRAL ANGLE CONSTRAINTS WERE DETERMINED USING HYPER AND TALOS.Completeness of NMR assignments: backbone, 97%; side chain, 91%; stereospecific methyl, 100%. Final structure quality factors for the ensemble, where ordered residues [S(PHI) + S(PSI) > 1.8] comprise 1-5,9-10,17-18,23-38,41-70,76-85,88-93,101-104,106-108: (a) RMSD for ordered residues: BB, 0.7; heavy atom, 1.2. (b) Ramachandran statistics for ordered residues: most favored: 89.9%; additionally allowed: 10.1%; generously allowed, 0.0%; disallowed, 0.0% (c) Procheck scores for ordered residues (raw/Z-): BB, -0.53/-1.77; all, -0.49/-2.90. (d) MAGE Molprobity clash score (raw/Z-): 28.47/-3.36. (e) RPF scores for goodness of fit to NOESY data: F-measure, 0.916; Recall, 0.962; Precision, 0.874; DP-score, 0.791.
手法: simulated annealing / ソフトェア番号: 1 詳細: THE STRUCTURES ARE BASED ON A TOTAL OF 1717 CONFORMATIONALLY-RESTRICTING NOE-DERIVED DISTANCE CONSTRAINTS, 211 DIHEDRAL ANGLE CONSTRAINTS, AND 68 HYDROGEN BOND CONSTRAINTS (17.2 CONSTRAINTS ...詳細: THE STRUCTURES ARE BASED ON A TOTAL OF 1717 CONFORMATIONALLY-RESTRICTING NOE-DERIVED DISTANCE CONSTRAINTS, 211 DIHEDRAL ANGLE CONSTRAINTS, AND 68 HYDROGEN BOND CONSTRAINTS (17.2 CONSTRAINTS PER RESIDUE; 6.9 LONG-RANGE CONSTRAINTS PER RESIDUE). STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING AUTOSTRUCTURE (XPLOR). THE 10 LOWEST ENERGY STRUCTURES WERE FURTHER REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS).
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: LOWEST ENERGY / 計算したコンフォーマーの数: 56 / 登録したコンフォーマーの数: 10