手法: simulated annealing / ソフトェア番号: 1 詳細: The structure was determined using triple resonance NMR spectroscopy. Automated backbone resonance assignments were made using AUTOASSIGN and the side chain assignments were completed ...詳細: The structure was determined using triple resonance NMR spectroscopy. Automated backbone resonance assignments were made using AUTOASSIGN and the side chain assignments were completed manually. Automated NOESY assignments were made using AUTOSTRUCTURE and CYANA-2.1. Dihedral angle constraints were obtained from TALOS. Completeness of assignments excluding the N-terminal tag-MGHHHHHHSH: backbone 100%, sidechain (aliphatic) 99%, sidechain (aromatic) 90%; stereospecific methyl assignments 100%. The assignments were validated using AVS software. Final structure quality factors were determined using PSVS-1.3; Ordered residues were defined as 12-19,22-82. RMSD (ordered residues) all backbone atoms: 0.5A, all heavy atoms: 0.8A. Ramachandran statistics for all ordered residues: most favoured 84.3%, additionally allowed 15.7%. Molprobity clashscore (raw/z-): 16.88/-1.37. Procheck scores for ordered residues: phi-psi, -0.50/-1.65, all, -0.19/-1.12
NMR constraints
NOE constraints total: 1287 / NOE intraresidue total count: 312 / NOE long range total count: 385 / NOE medium range total count: 229 / NOE sequential total count: 361
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: 120 / 登録したコンフォーマーの数: 20