Structure calculation, refinement and validation using CcpNmr Analysis

Skinner, SP and Goult, Benjamin T and Fogh, RH and Boucher, W and Stevens, TJ and Laue, ED and Vuister, GW (2015) Structure calculation, refinement and validation using CcpNmr Analysis. Acta Crystallographica Section D-Biological Crystallography, 71 (1). pp. 154-161. ISSN 0907-4449. (doi:https://doi.org/10.1107/S1399004714026662) (Full text available)

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Abstract

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.

Item Type: Article
Subjects: Q Science > QH Natural history > QH324.2 Computational biology
Divisions: Faculties > Sciences > School of Biosciences
Depositing User: Ben Goult
Date Deposited: 28 Apr 2015 21:56 UTC
Last Modified: 05 Dec 2016 15:15 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/48099 (The current URI for this page, for reference purposes)
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