New methods for indexing multi-lattice diffraction data
Abstract
A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ~1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.
- Authors:
-
- Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
- Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab. (RAL)
- Univ. of Oxford, Oxford (United Kingdom). The Wellcome Trust Centre for Human Genetics.
- Diamon Light Source Ltd, Didcot (England); Univ. of Oxford, Oxford (England). The Wellcome Trust Centre for Human Genetics.
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Physical Biosciences Div.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1213568
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Crystallographica. Section D: Biological Crystallography (Online)
- Additional Journal Information:
- Journal Name: Acta Crystallographica. Section D: Biological Crystallography (Online); Journal Volume: 70; Journal Issue: 10; Journal ID: ISSN 1399-0047
- Publisher:
- International Union of Crystallography
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; indexing; multi-lattice data
Citation Formats
Gildea, Richard J., Waterman, David G., Parkhurst, James M., Axford, Danny, Sutton, Geoff, Stuart, David I., Sauter, Nicholas K., Evans, Gwyndaf, and Winter, Graeme. New methods for indexing multi-lattice diffraction data. United States: N. p., 2014.
Web. doi:10.1107/S1399004714017039.
Gildea, Richard J., Waterman, David G., Parkhurst, James M., Axford, Danny, Sutton, Geoff, Stuart, David I., Sauter, Nicholas K., Evans, Gwyndaf, & Winter, Graeme. New methods for indexing multi-lattice diffraction data. United States. https://doi.org/10.1107/S1399004714017039
Gildea, Richard J., Waterman, David G., Parkhurst, James M., Axford, Danny, Sutton, Geoff, Stuart, David I., Sauter, Nicholas K., Evans, Gwyndaf, and Winter, Graeme. Sat .
"New methods for indexing multi-lattice diffraction data". United States. https://doi.org/10.1107/S1399004714017039. https://www.osti.gov/servlets/purl/1213568.
@article{osti_1213568,
title = {New methods for indexing multi-lattice diffraction data},
author = {Gildea, Richard J. and Waterman, David G. and Parkhurst, James M. and Axford, Danny and Sutton, Geoff and Stuart, David I. and Sauter, Nicholas K. and Evans, Gwyndaf and Winter, Graeme},
abstractNote = {A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ~1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.},
doi = {10.1107/S1399004714017039},
journal = {Acta Crystallographica. Section D: Biological Crystallography (Online)},
number = 10,
volume = 70,
place = {United States},
year = {Sat Sep 27 00:00:00 EDT 2014},
month = {Sat Sep 27 00:00:00 EDT 2014}
}
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Works referenced in this record:
Semisynthetic Multi-Lattice Diffraction Data
dataset, January 2014
- Gildea, Richard; Winter, Graeme
- Zenodo
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