手法: Simulated annealing using cartesion, torsion angle dynamics. ソフトェア番号: 1 詳細: NOE assignments, distance restraint calibrations, and initial structures were made using ARIA 1.2. Final structure refinemnet was done using Xplor-NIH. Restraints consisted of 1231 ...詳細: NOE assignments, distance restraint calibrations, and initial structures were made using ARIA 1.2. Final structure refinemnet was done using Xplor-NIH. Restraints consisted of 1231 intrasubunit and 83 intersubunit NOE-derived distances, 144 torsion angles, 60 HNHA coupling constants, 41 H-bonds, 52 dipolar couplings, 54 T1/T2 relaxation ratios, and non-crystallographic dimer symmetry restraints. (Numbers of restraints are per monomer.) Anisotropy tensors were included as variables during refinemnet, with best fit values for the molecular alignment tensor (from RDC's) of Da=16 Hz and rhombicity=0.24, and best fit values for the diffusion anisotropy tensor (from 15N relaxation) of Dpar/Dperp=2.0 and rhombicity=0.05 (and tauC=13.7 ns).
代表構造
選択基準: minimized average structure
NMRアンサンブル
コンフォーマー選択の基準: 10 smallest RMSD out of 13 lowest energy 計算したコンフォーマーの数: 75 / 登録したコンフォーマーの数: 11