title: Information content of long-range NMR data for the characterization of conformational heterogeneity.
abstract: Long-range NMR data, namely residual dipolar couplings (RDCs) from external alignment and paramagnetic data, are becoming increasingly popular for the characterization of conformational heterogeneity of multidomain biomacromolecules and protein complexes. The question addressed here is how much information is contained in these averaged data. We have analyzed and compared the information content of conformationally averaged RDCs caused by steric alignment and of both RDCs and pseudocontact shifts caused by paramagnetic alignment, and found that, despite the substantial differences, they contain a similar amount of information. Furthermore, using several synthetic tests we find that both sets of data are equally good towards recovering the major state(s) in conformational distributions.
authors.affiliation: Center for Magnetic Resonance (CERM), University of Florence, Via L. Sacconi 6, 50019, Sesto Fiorentino, Italy.
authors.forename: Witold
authors.initials: W
authors.lastname: Andrałojć
authors.forename: Konstantin
authors.initials: K
authors.lastname: Berlin
authors.forename: David
authors.initials: D
authors.lastname: Fushman
authors.forename: Claudio
authors.initials: C
authors.lastname: Luchinat
authors.forename: Giacomo
authors.initials: G
authors.lastname: Parigi
authors.forename: Enrico
authors.initials: E
authors.lastname: Ravera
authors.forename: Luca
authors.initials: L
authors.lastname: Sgheri
mesh_terms: D000465:Algorithms; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins