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 assignments were made using Autoassign. Sidechain assignments were completed manually. Automated NOESY ...詳細: The structure was determined using triple resonance NMR spectroscopy. Automated backbone assignments were made using Autoassign. Sidechain assignments were completed manually. Automated NOESY assignments were made using AutoStructure and structure solution was obtained using AutoStructure and CYANA-2.1. 150 structures were calculated and 20 best structures were refined in a shell of water using CNS. Initial dihedral angles were obtained using TALOS. The structure calculations were done including the N-terminal 6xHis tag. Resonance assignments were validated using AVS validation software. Final quality scores were determined using PSVS software. Ordered residues are defined as:11-13,18-54,62-77 . RMSD(ordered residuesall backbone aatoms 0.9A; All heavy atoms 1.4A; Ramachandran Statistics for all ordered residues: Most favoured 94.6%, additionally allowed region: 5.4%; Procheck scores for all ordered residues (Raw/Z) phi-psi 0.09/0.67; All dihedral angles 0.04/0.24; MolProbity clash score (Raw/Z) 13.00/-0.71. RPF scores for the goodness of fir of the structure to the NMR data: recall:0.933; Precision 0.918; F-measure 0.926 and final DP score: 0.768
NMR constraints
NOE constraints total: 712 / NOE intraresidue total count: 80 / NOE long range total count: 151 / NOE medium range total count: 236 / NOE sequential total count: 245
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: 150 / 登録したコンフォーマーの数: 20 / Maximum lower distance constraint violation: 0 Å / Maximum upper distance constraint violation: 0.1 Å