A grid-enabled web service for low-resolution crystal structure refinement

Citations of this article
Mendeley users who have this article in their library.


Deformable elastic network (DEN) restraints have proved to be a powerful tool for refining structures from low-resolution X-ray crystallographic data sets. Unfortunately, optimal refinement using DEN restraints requires extensive calculations and is often hindered by a lack of access to sufficient computational resources. The DEN web service presented here intends to provide structural biologists with access to resources for running computationally intensive DEN refinements in parallel on the Open Science Grid, the US cyberinfrastructure. Access to the grid is provided through a simple and intuitive web interface integrated into the SBGrid Science Portal. Using this portal, refinements combined with full parameter optimization that would take many thousands of hours on standard computational resources can now be completed in several hours. An example of the successful application of DEN restraints to the human Notch1 transcriptional complex using the grid resource, and summaries of all submitted refinements, are presented as justification. © 2012 International Union of Crystallography Printed in Singapore - all rights reserved.




Odonovan, D. J., Stokes-Rees, I., Nam, Y., Blacklow, S. C., Schröder, G. F., Brunger, A. T., & Sliz, P. (2012). A grid-enabled web service for low-resolution crystal structure refinement. Acta Crystallographica Section D: Biological Crystallography, 68(3), 261–267. https://doi.org/10.1107/S0907444912001163

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free