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Reducing dynamical electron scattering reveals hydrogen atoms

Compared with X-rays, electron diffraction faces a crucial challenge: dynamical electron scattering compromises structure solution and its effects can only be modelled in specific cases. Dynamical scattering can be reduced experimentally by decreasing crystal size but not without a penalty, as it al...

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Autores principales: Clabbers, Max T. B., Gruene, Tim, van Genderen, Eric, Abrahams, Jan Pieter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6302931/
https://www.ncbi.nlm.nih.gov/pubmed/30575586
http://dx.doi.org/10.1107/S2053273318013918
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author Clabbers, Max T. B.
Gruene, Tim
van Genderen, Eric
Abrahams, Jan Pieter
author_facet Clabbers, Max T. B.
Gruene, Tim
van Genderen, Eric
Abrahams, Jan Pieter
author_sort Clabbers, Max T. B.
collection PubMed
description Compared with X-rays, electron diffraction faces a crucial challenge: dynamical electron scattering compromises structure solution and its effects can only be modelled in specific cases. Dynamical scattering can be reduced experimentally by decreasing crystal size but not without a penalty, as it also reduces the overall diffracted intensity. In this article it is shown that nanometre-sized crystals from organic pharmaceuticals allow positional refinement of the hydrogen atoms, even whilst ignoring the effects of dynamical scattering during refinement. To boost the very weak diffraction data, a highly sensitive hybrid pixel detector was employed. A general likelihood-based computational approach was also introduced for further reducing the adverse effects of dynamic scattering, which significantly improved model accuracy, even for protein crystal data at substantially lower resolution.
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spelling pubmed-63029312019-01-14 Reducing dynamical electron scattering reveals hydrogen atoms Clabbers, Max T. B. Gruene, Tim van Genderen, Eric Abrahams, Jan Pieter Acta Crystallogr A Found Adv Research Papers Compared with X-rays, electron diffraction faces a crucial challenge: dynamical electron scattering compromises structure solution and its effects can only be modelled in specific cases. Dynamical scattering can be reduced experimentally by decreasing crystal size but not without a penalty, as it also reduces the overall diffracted intensity. In this article it is shown that nanometre-sized crystals from organic pharmaceuticals allow positional refinement of the hydrogen atoms, even whilst ignoring the effects of dynamical scattering during refinement. To boost the very weak diffraction data, a highly sensitive hybrid pixel detector was employed. A general likelihood-based computational approach was also introduced for further reducing the adverse effects of dynamic scattering, which significantly improved model accuracy, even for protein crystal data at substantially lower resolution. International Union of Crystallography 2019-01-01 /pmc/articles/PMC6302931/ /pubmed/30575586 http://dx.doi.org/10.1107/S2053273318013918 Text en © Max T. B. Clabbers et al. 2019 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
Clabbers, Max T. B.
Gruene, Tim
van Genderen, Eric
Abrahams, Jan Pieter
Reducing dynamical electron scattering reveals hydrogen atoms
title Reducing dynamical electron scattering reveals hydrogen atoms
title_full Reducing dynamical electron scattering reveals hydrogen atoms
title_fullStr Reducing dynamical electron scattering reveals hydrogen atoms
title_full_unstemmed Reducing dynamical electron scattering reveals hydrogen atoms
title_short Reducing dynamical electron scattering reveals hydrogen atoms
title_sort reducing dynamical electron scattering reveals hydrogen atoms
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6302931/
https://www.ncbi.nlm.nih.gov/pubmed/30575586
http://dx.doi.org/10.1107/S2053273318013918
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