ARIA: automated NOE assignment and NMR structure calculation

In the light of several ongoing structural genomics projects, faster and more reliable methods for structure calculation from NMR data are in great demand. The major bottleneck in the determination of solution NMR structures is the assignment of NOE peaks (nuclear Overhauser effect). Due to the high...

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Published inBioinformatics (Oxford, England) Vol. 19; no. 2; pp. 315 - 316
Main Authors LINGE, Jens P, HABECK, Michael, RIEPING, Wolfgang, NILGES, Michael
Format Journal Article
LanguageEnglish
Published Oxford Oxford University Press 22.01.2003
Oxford Publishing Limited (England)
Subjects
Algorithms
Biological and medical sciences
Crystallography - methods
Fundamental and applied biological sciences. Psychology
General aspects
Information Storage and Retrieval - methods
Mathematics in biology. Statistical analysis. Models. Metrology. Data processing in biology (general aspects)
Nuclear Magnetic Resonance, Biomolecular - methods
Protein Conformation
Proteins - chemistry
Quality Control
Solvents - chemistry
Spectral analyzer
Computer program
Spin diffusion
Structure resolution
NMR spectrometry
Web site
Bioinformatics
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Summary:In the light of several ongoing structural genomics projects, faster and more reliable methods for structure calculation from NMR data are in great demand. The major bottleneck in the determination of solution NMR structures is the assignment of NOE peaks (nuclear Overhauser effect). Due to the high complexity of the assignment problem, most NOEs cannot be directly converted into unambiguous inter-proton distance restraints. We present version 1.2 of our program ARIA (Ambiguous Restraints for Iterative Assignment) for automated assignment of NOE data and NMR structure calculation. We summarize recent progress in correcting for spin diffusion with a relaxation matrix approach, representing non-bonded interactions in the force field and refining final structures in explicit solvent. We also discuss book-keeping, data exchange with spectra assignment programs and deposition of the analysed experimental data to the databases. ARIA 1.2 is available from: http://www.pasteur.fr/recherche/unites/Binfs/aria/. XML DTDs (for chemical shifts and NOE crosspeaks), Python scripts for the conversion of various NMR data formats and the results of example calculations using data from the S. cerevisiae HRDC domain are available from: http://www.pasteur.fr/recherche/unites/Binfs/aria/
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ISSN:1367-4803
1367-4811
DOI:10.1093/bioinformatics/19.2.315