| EPSRC Reference: |
GR/S46048/01 |
| Title: |
New refinement stategies for mesomolecular and difficult small molecule crystallography |
| Principal Investigator: |
Watkin, Dr DJ |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2003 |
Ends: |
30 September 2006 |
Value (£): |
85,442
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| EPSRC Research Topic Classifications: |
| Analytical Science |
Chemical Structure |
| Condensed Matter Physics |
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Summary on Grant Application Form |
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The advances in the refinement of biological macromolecules (in particular maximum likelihood) are unlikely to benefit smaller problems, but strategies borrowed from non-crystallographic domains may help. We envisage using new approaches to dealing with the observational and normal matrices. For example, machine analysis of the normal matrix and automatic treatment of correlation is not currently attempted by any computer program, and users have to rely on their experience or the scant words of advice in the literature. Outside of crystallography, much use is made of non-diagonal weight matrices. These matrices have been looked at by a few crystallographers, but their use is still rare. Their application in powder diffraction is promising. We have performed some small trials, which have given very encouraging results.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.ox.ac.uk |