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Bioinformatics Advance Access originally published online on November 22, 2006
Bioinformatics 2007 23(3):381-382; doi:10.1093/bioinformatics/btl589
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© The Author 2006. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org

ARIA2: Automated NOE assignment and data integration in NMR structure calculation

Wolfgang Rieping 1,{dagger}, Michael Habeck 1,{dagger}, Benjamin Bardiaux 1,2, Aymeric Bernard 1, Thérèse E. Malliavin 1 and Michael Nilges 1,*

1 Unité de Bioinformatique structurale, CNRS URA 2185, Institut Pasteur, 25-28 rue du docteur Roux 75015 Paris, France
2 Laboratoire de Biochimie Théorique, CNRS UPR 9080, Institut de Biologie Physico-Chimique, 13 rue P. et M. Curie 75005, Paris, France

*To whom correspondence should be addressed.


  Abstract

Summary: Modern structural genomics projects demand for integrated methods for the interpretation and storage of nuclear magnetic resonance (NMR) data. Here we present version 2.1 of our program ARIA (Ambiguous Restraints for Iterative Assignment) for automated assignment of nuclear Overhauser enhancement (NOE) data and NMR structure calculation. We report on recent developments, most notably a graphical user interface, and the incorporation of the object-oriented data model of the Collaborative Computing Project for NMR (CCPN). The CCPN data model defines a storage model for NMR data, which greatly facilitates the transfer of data between different NMR software packages.

Availability: A distribution with the source code of ARIA 2.1 is freely available at http://www.pasteur.fr/recherche/unites/Binfs/aria2

Contact: nilges{at}pasteur.fr

{dagger}The authors wish it to be known that, in their opinion the first two authors should be regarded as joint First Authors.

Present address: Wolfgang Rieping, Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge CB2 1GA, UK

Present address: Michael Habeck, Max Planck Institute for Developmental Biology, Spemannstrasse 35 and Max Planck Institute for Biological Cybernetics, Spemannstrasse 38, 72076 Tübingen, Germany

Associate Editor: Dmitrij Frishman

Received on September 11, 2006; revised on November 16, 2006; accepted on November 16, 2006

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