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Maximum-likelihood determination of anomalous substructures
A fast Fourier transform (FFT) method is described for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by X-ray single-wavelength anomalous diffraction (SAD). This method is based on the maximum-likelihood SAD pha...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947773/ https://www.ncbi.nlm.nih.gov/pubmed/29533235 http://dx.doi.org/10.1107/S2059798317013468 |
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author | Read, Randy J. McCoy, Airlie J. |
author_facet | Read, Randy J. McCoy, Airlie J. |
author_sort | Read, Randy J. |
collection | PubMed |
description | A fast Fourier transform (FFT) method is described for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by X-ray single-wavelength anomalous diffraction (SAD). This method is based on the maximum-likelihood SAD phasing function, which accounts for measurement errors and for correlations between the observed and calculated Bijvoet mates. Proof of principle is shown that this method can improve determination of the anomalously scattering substructure in challenging cases where the anomalous scattering from the substructure is weak but the substructure also constitutes a significant fraction of the real scattering. The method is deterministic and can be fast compared with existing multi-trial dual-space methods for SAD substructure determination. |
format | Online Article Text |
id | pubmed-5947773 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59477732018-05-15 Maximum-likelihood determination of anomalous substructures Read, Randy J. McCoy, Airlie J. Acta Crystallogr D Struct Biol Research Papers A fast Fourier transform (FFT) method is described for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by X-ray single-wavelength anomalous diffraction (SAD). This method is based on the maximum-likelihood SAD phasing function, which accounts for measurement errors and for correlations between the observed and calculated Bijvoet mates. Proof of principle is shown that this method can improve determination of the anomalously scattering substructure in challenging cases where the anomalous scattering from the substructure is weak but the substructure also constitutes a significant fraction of the real scattering. The method is deterministic and can be fast compared with existing multi-trial dual-space methods for SAD substructure determination. International Union of Crystallography 2018-02-01 /pmc/articles/PMC5947773/ /pubmed/29533235 http://dx.doi.org/10.1107/S2059798317013468 Text en © Read & McCoy 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Papers Read, Randy J. McCoy, Airlie J. Maximum-likelihood determination of anomalous substructures |
title | Maximum-likelihood determination of anomalous substructures |
title_full | Maximum-likelihood determination of anomalous substructures |
title_fullStr | Maximum-likelihood determination of anomalous substructures |
title_full_unstemmed | Maximum-likelihood determination of anomalous substructures |
title_short | Maximum-likelihood determination of anomalous substructures |
title_sort | maximum-likelihood determination of anomalous substructures |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947773/ https://www.ncbi.nlm.nih.gov/pubmed/29533235 http://dx.doi.org/10.1107/S2059798317013468 |
work_keys_str_mv | AT readrandyj maximumlikelihooddeterminationofanomaloussubstructures AT mccoyairliej maximumlikelihooddeterminationofanomaloussubstructures |