AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR (original) (raw)

Summary

The AQUA and PROCHECK-NMR programs provide a means of validating the geometry and restraint violations of an ensemble of protein structures solved by solution NMR. The outputs include a detailed breakdown of the restraint violations, a number of plots in PostScript format and summary statistics. These various analyses indicate both the degree of agreement of the model structures with the experimental data, and the quality of their geometrical properties. They are intended to be of use both to support ongoing NMR structure determination and in the validation of the final results.

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Authors and Affiliations

1. Biomolecular Structure and Modelling Unit, Department of Biochemistry and Molecular Biology, University College London, Gower Street, WC1E 6BT, London, U.K.
   Roman A. Laskowski, Malcolm W. MacArthur & Janet M. Thornton
2. Department of NMR Spectroscopy, Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan 8, 3584 CH, Utrecht, The Netherlands
   J. Antoon C. Rullmann & Robert Kaptein

Authors

1. Roman A. Laskowski
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2. J. Antoon C. Rullmann
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3. Malcolm W. MacArthur
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4. Robert Kaptein
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5. Janet M. Thornton
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Additional information

The AQUA and PROCHECK-NMR programs and operating instructions are available free of charge. The programs are supplied with script files for running on UNIX operating systems and can be obtained by anonymous ftp from 128.40.46.11 in directory pub/procheck. Further information can be obtained on http://www.biochem.ucl.ac.uk/\~roman/procheck\_nmr/procheck\_nmr.html and http://www-nmr.chem.ruu.nl/users/rull/ aqua.html, or by sending e-mail to roman@bsm.bioc.ucl.ac.uk or rull@nmr.chem.ruu.nl.

R.A.L. and J.A.C.R. are joint first authors.

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Laskowski, R.A., Rullmann, J.A.C., MacArthur, M.W. et al. AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR.J Biomol NMR 8, 477–486 (1996). https://doi.org/10.1007/BF00228148

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• Received: 10 July 1996
• Accepted: 09 August 1996
• Issue Date: December 1996
• DOI: https://doi.org/10.1007/BF00228148

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