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SANE (Structure Assisted NOE Evaluation): an automated model-based approach for NOE assignment

Academic Article
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Overview

authors

  • Duggan, B. M.
  • Legge, G. B.
  • Dyson, Jane
  • Wright, Peter

publication date

  • April 2001

journal

  • Journal of Biomolecular NMR  Journal

abstract

  • A reliable automated approach for assignment of NOESY spectra would allow more rapid determination of protein structures by NMR. In this paper we describe a semi-automated procedure for complete NOESY assignment (SANE, Structure Assisted NOE Evaluation), coupled to an iterative procedure for NMR structure determination where the user is directly involved. Our method is similar to ARIA [Nilges et al. (1997) J. Mol. Biol., 269, 408-422], but is compatible with the molecular dynamics suites AMBER and DYANA. The method is ideal for systems where an initial model or crystal structure is available, but has also been used successfully for ab initio structure determination. Use of this semi-automated iterative approach assists in the identification of errors in the NOE assignments to short-cut the path to an NMR solution structure.

subject areas

  • Automation
  • Magnetic Resonance Spectroscopy
  • Models, Theoretical
  • Protein Conformation
  • Protein Structure, Secondary
  • Protein Structure, Tertiary
  • Software
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Research

keywords

  • LFA-1
  • NOE assignment
  • ambiguous NOE
  • structure determination
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Identity

International Standard Serial Number (ISSN)

  • 0925-2738

Digital Object Identifier (DOI)

  • 10.1023/a:1011227824104

PubMed ID

  • 11370778
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Additional Document Info

start page

  • 321

end page

  • 329

volume

  • 19

issue

  • 4

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