SPINS: A laboratory information management system for organizing and archiving intermediate and final results from NMR protein structure determinations

Recent technological advances and experimental techniques have contributed to an increasing number and size of NMR datasets. In order to scale up productivity, laboratory information management systems for handling these extensive data need to be designed and implemented. The SPINS (Standardized Pro...

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Bibliographic Details
Published in:Proteins, structure, function, and bioinformatics structure, function, and bioinformatics, 2006-03, Vol.62 (4), p.843-851
Main Authors: Baran, Michael C., Moseley, Hunter N. B., Aramini, James M., Bayro, Marvin J., Monleon, Daniel, Locke, Jessica Y., Montelione, Gaetano T.
Format: Article
Language:English
Subjects:
Computer Graphics
Databases, Protein
integrated analysis process
Magnetic Resonance Spectroscopy - methods
NMR spectra archive
Protein Conformation
Proteins - chemistry
Reproducibility of Results
Software
structural genomics
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Summary:Recent technological advances and experimental techniques have contributed to an increasing number and size of NMR datasets. In order to scale up productivity, laboratory information management systems for handling these extensive data need to be designed and implemented. The SPINS (Standardized ProteIn Nmr Storage) Laboratory Information Management System (LIMS) addresses these needs by providing an interface for archival of complete protein NMR structure determinations, together with functionality for depositing these data to the public BioMagResBank (BMRB). The software tracks intermediate files during each step of an NMR structure‐determination process, including: data collection, data processing, resonance assignments, resonance assignment validation, structure calculation, and structure validation. The underlying SPINS data dictionary allows for the integration of various third party NMR data processing and analysis software, enabling users to launch programs they are accustomed to using for each step of the structure determination process directly out of the SPINS user interface. Proteins 2006. © 2006 Wiley‐Liss, Inc.
ISSN:0887-3585
1097-0134
DOI:10.1002/prot.20840