ba5228.pdf (928.9 kB)
Download file

Structure calculation, refinement and validation using CcpNmr Analysis

Download (928.9 kB)
journal contribution
posted on 26.01.2015, 11:36 by Simon P. Skinner, Benjamin T. Goult, Rasmus H. Fogh, W. Boucher, T. J. Stevens, E. D. Laue, Geerten W. Vuister
CcpNmr Analysis provides a streamlined pipeline for both NMR chemical shift assignment and structure determination of biological macromolecules. In addition, it encompasses tools to analyse the many additional experiments that make NMR such a pivotal technique for research into complex biological questions. This report describes how CcpNmr Analysis can seamlessly link together all of the tasks in the NMR structure-determination process. It details each of the stages from generating NMR restraints [distance, dihedral, hydrogen bonds and residual dipolar couplings (RDCs)], exporting these to and subsequently re-importing them from structure-calculation software (such as the programs CYANA or ARIA) and analysing and validating the results obtained from the structure calculation to, ultimately, the streamlined deposition of the completed assignments and the refined ensemble of structures into the PDBe repository. Until recently, such solution-structure determination by NMR has been quite a laborious task, requiring multiple stages and programs. However, with the new enhancements to CcpNmr Analysis described here, this process is now much more intuitive and efficient and less error-prone.

Funding

BBSRC grant BB/J007897/1 to GWV and MRC grant MR/L000555/1 to GWV and EDL

History

Citation

Acta Crystallographica Section D: Biological Crystallography, D71, pp. 154-161

Author affiliation

/Organisation/COLLEGE OF MEDICINE, BIOLOGICAL SCIENCES AND PSYCHOLOGY/School of Biological Sciences/Department of Biochemistry

Version

VoR (Version of Record)

Published in

Acta Crystallographica Section D: Biological Crystallography

Publisher

International Union of Crystallography, Wiley

issn

0907-4449

eissn

1399-0047

Copyright date

1399

Available date

26/01/2015

Publisher version

http://scripts.iucr.org/cgi-bin/paper?S1399004714026662

Language

en

Usage metrics

Categories

Keywords

Exports