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Bioinformatics Advance Access published online on November 22, 2006
Bioinformatics, 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
Received September 11, 2006
Revised November 16, 2006
Accepted November 16, 2006

Applications note

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

Wolfgang Rieping 1 {dagger}, Michael Habeck 2 {dagger}, Benjamin Bardiaux 3, Aymeric Bernard 4, Thérèse E. Malliavin 4, and Michael Nilges 4 *

1 Unité de Bioinformatique structurale, CNRS URA 2185, Institut Pasteur, 25-28 rue du docteur Roux, 75015 Paris, France; Current address: Dept of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge CB2 1GA, UK
2 Unité de Bioinformatique structurale, CNRS URA 2185, Institut Pasteur, 25-28 rue du docteur Roux, 75015 Paris, France; Current address: Max Planck Institute for Developmental Biology, Spemannstrasse 35 and Max Planck Institute for Biological Cybernetics, Spemannstrasse 38, 72076 Tübingen, Germany
3 Unité de Bioinformatique structurale, CNRS URA 2185, Institut Pasteur, 25-28 rue du docteur Roux, 75015 Paris, France; Laboratoire de Biochimie Théorique, CNRS UPR 9080, Institut de Biologie Physico-Chimique, 13 rue P. et M. Curie, 75005, Paris, France
4 Unité de Bioinformatique structurale, CNRS URA 2185, Institut Pasteur, 25-28 rue du docteur Roux, 75015 Paris, France

* To whom correspondence should be addressed.
Michael Nilges, E-mail: nilges{at}pasteur.fr


  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.

Associate Editor: Dmitrij Frishman

{dagger}These authors contributed equally to this work.


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