Skinner, Simon P 
ORCID: 0000-0002-9349-6935, Goult, Benjamin T ORCID: 0000-0002-3438-2807, Fogh, Rasmus H, Boucher, Wayne, Stevens, Tim J ORCID: 0000-0001-6475-2074, Laue, Ernest D ORCID: 0000-0002-7476-4148 and Vuister, Geerten W ORCID: 0000-0001-6172-5097
(2015)
Structure calculation, refinement and validation using CcpNmr Analysis.
Acta crystallographica. Section D, Biological crystallography, 71 (Pt 1).
pp. 154-161.
|
PDF
Structure calculation, refinement and validation using CcpNmr Analysis.pdf - Open Access published version Download (951kB) | Preview |
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 |
|---|---|
| Uncontrolled Keywords: | Nuclear Magnetic Resonance, Biomolecular, Molecular Structure, Hydrogen Bonding |
| Divisions: | Faculty of Health and Life Sciences Faculty of Health and Life Sciences > Institute of Systems, Molecular and Integrative Biology |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 13 Mar 2024 09:40 |
| Last Modified: | 13 Mar 2024 09:40 |
| DOI: | 10.1107/s1399004714026662 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3179344 |
Dimensions
Dimensions
