Boltzmann statistics rotational-echo double-resonance analysis.
A new approach to rotational-echo double-resonance (REDOR) data analysis, analogous to Boltzmann maximum entropy statistics, is reported. This Boltzmann statistics REDOR (BS-REDOR) approach is useful for reconstructing an unbiased internuclear distance distribution for multiple internuclear distances from experimentally limited REDOR data sets on isolated spin pairs. The analysis is characterized by exploring reconstructions on model data and applied to both [1-(13)C,15N]-glycine and a long intramolecular distance in Abeta (16-22) peptide nanotubes. The approach also provides insight into the minimal number of REDOR data points required to allow faithful determination of dipolar couplings in systems with multiple internuclear distances.
Gehman
John D
JD
School of Chemistry, Bio21 Institute, University of Melbourne, Melbourne, Victoria 3010, Australia.
Separovic
Frances
F
Lu
Kun
K
Mehta
Anil K
AK
D000465:Algorithms; D002851:Chromatography, High Pressure Liquid; D018360:Crystallography, X-Ray; D019277:Entropy; D005998:Glycine / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015233:Models, Statistical; D009010:Monte Carlo Method; D043942:Nanotubes
D005998:Glycine