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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...

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Autores principales: Read, Randy J., McCoy, Airlie J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
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.
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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
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