Evaluation of errors of interproton distances and correlation time determined from NMR cross-relaxation rates

Carla Isernia, Livio Paolillo, Ernesto Russo, Annalisa Pastore, Giancarlo Zanotti, Slobodan I Macura

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

We have analyzed a combined use of the two-dimensional nuclear Overhauser effect in the laboratory frame (NOESY) and in the rotating frame (ROESY) to determine interproton distances and correlation time in medium-sized rigid molecules (Davis, 1987). This method can be applied in the intermediate motional regime, 0.2 < ωoτc, < 5, (τc, correlation time, (ωo resonance frequency). Error limits depend on the motional regime and are smallest near ωoτc=1.14. The method was tested on six geminal proton pairs in the bicyclic octapeptide (S-deoxo-γ-[R]-OH-Ile3 amaninamide, Mw =870) for which at 297 K in DMSO, a correlation time of 1.0 ns, with a standard deviation of 0.12 ns, and an interproton distance of 1.87 Å, with standard deviation of 0.04 Å, are obtained.

Original languageEnglish (US)
Pages (from-to)573-582
Number of pages10
JournalJournal of Biomolecular NMR
Volume2
Issue number6
DOIs
StatePublished - Nov 1992

Fingerprint

Dimethyl Sulfoxide
Protons
Nuclear magnetic resonance
Molecules
amaninamide
hydroxide ion

Keywords

  • 2D NMR
  • Amaninamide
  • Correlation time
  • Cross-relaxation
  • Evaluation of errors
  • Interproton distances
  • NOESY
  • Peptides
  • ROESY

ASJC Scopus subject areas

  • Spectroscopy
  • Biochemistry
  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Evaluation of errors of interproton distances and correlation time determined from NMR cross-relaxation rates. / Isernia, Carla; Paolillo, Livio; Russo, Ernesto; Pastore, Annalisa; Zanotti, Giancarlo; Macura, Slobodan I.

In: Journal of Biomolecular NMR, Vol. 2, No. 6, 11.1992, p. 573-582.

Research output: Contribution to journalArticle

Isernia, Carla ; Paolillo, Livio ; Russo, Ernesto ; Pastore, Annalisa ; Zanotti, Giancarlo ; Macura, Slobodan I. / Evaluation of errors of interproton distances and correlation time determined from NMR cross-relaxation rates. In: Journal of Biomolecular NMR. 1992 ; Vol. 2, No. 6. pp. 573-582.
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AU - Zanotti, Giancarlo

AU - Macura, Slobodan I

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