手法: Simulated Annealing, Restrained Molecular Dynamics, Iterative Relaxation Matrix Analysis ソフトェア番号: 1 詳細: The structures are based on a total of 514 restraints, 285 are NOE-derived distance constraints, 175 dihedral angle restraints, 54 distance restraints from hydrogen bonds. The NOE-derived ...詳細: The structures are based on a total of 514 restraints, 285 are NOE-derived distance constraints, 175 dihedral angle restraints, 54 distance restraints from hydrogen bonds. The NOE-derived distance constraints were derived from 2D-NOESY spectra (mix. times 50, 75, 100 and 150 ms), using the Iterative Relaxation Matrix Analysis procedure. The final structures were derived by averaging coordinates of 100 structures obtained from IRMA cycles and subsequent 350 ps trajectory of restrained molecular dynamics and energy minimisation. R factor value: 0.41 +/- 0.01; R(1/6) value: 0.0045 +/- 0.0001; RMSD value: 1.22 +/- 0.51; The R and R(1/6) - factors are defined: R = SUM{|I(OBS) - I(CALC)|} / SUM{|I(OBS)|} R(1/6)=SQR(SUM{|I(OBS)^(1/6) - I(CALC)^(1/6)|}^2) / SUM{I(OBS)^(1/6)} Where I(OBS) and I(CALC) are the observed and the calculated NOE intensites.
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: 350 / 登録したコンフォーマーの数: 30