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.

Information content of long-range NMR data for the characterization of conformational heterogeneity / Andralojc, Witold; Berlin, Konstantin; Fushman, David; Luchinat, Claudio; Parigi, Giacomo; Ravera, Enrico; Sgheri, Luca. - In: JOURNAL OF BIOMOLECULAR NMR. - ISSN 0925-2738. - STAMPA. - 62:(2015), pp. 353-371. [10.1007/s10858-015-9951-6]

Information content of long-range NMR data for the characterization of conformational heterogeneity

ANDRALOJC, WITOLD JACEK;LUCHINAT, CLAUDIO;PARIGI, GIACOMO;RAVERA, ENRICO;
2015

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.
2015
62
353
371
Andralojc, Witold; Berlin, Konstantin; Fushman, David; Luchinat, Claudio; Parigi, Giacomo; Ravera, Enrico; Sgheri, Luca
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1006396
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