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Automated protein structure calculation from NMR data

Williamson, M.P. and Craven, C.J. (2009) Automated protein structure calculation from NMR data. Journal of Biomolecular NMR, 43 (3). pp. 131-143. ISSN 0925-2738


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Current software is almost at the stage to permit completely automatic structure determination of small proteins of < 15 kDa, from NMR spectra to structure validation with minimal user interaction. This goal is welcome, as it makes structure calculation more objective and therefore more easily validated, without any loss in the quality of the structures generated. Moreover, it releases expert spectroscopists to carry out research that cannot be automated. It should not take much further effort to extend automation to ca 20 kDa. However, there are technological barriers to further automation, of which the biggest are identified as: routines for peak picking; adoption and sharing of a common framework for structure calculation, including the assembly of an automated and trusted package for structure validation; and sample preparation, particularly for larger proteins. These barriers should be the main target for development of methodology for protein structure determination, particularly by structural genomics consortia.

Item Type: Article
Copyright, Publisher and Additional Information: © 2009 Springer. This is an author produced version of a paper subsequently published in the Journal of Biomolecular NMR. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: NMR structure calculation of proteins; Automation; Structural genomics; Expert; Programs
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Science (Sheffield) > School of Biological Sciences (Sheffield) > Department of Molecular Biology and Biotechnology (Sheffield)
Depositing User: Miss Anthea Tucker
Date Deposited: 23 Mar 2009 17:58
Last Modified: 08 Feb 2013 16:58
Published Version: http://dx.doi.org/10.1007/s10858-008-9295-6
Status: Published
Publisher: Springer Verlag
Refereed: Yes
Identification Number: 10.1007/s10858-008-9295-6
URI: http://eprints.whiterose.ac.uk/id/eprint/7980

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