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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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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. |
format | Online Article Text |
id | pubmed-6302931 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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