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On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

X-ray diffraction is the main source of three-dimensional structural information. In total, more than 1.5 million crystal structures have been refined and deposited in structural databanks (PDB, CSD and ICSD) to date. Almost 99.7% of them were obtained by approximating atoms as spheres within the in...

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Autores principales: Sanjuan-Szklarz, W. Fabiola, Woińska, Magdalena, Domagała, Sławomir, Dominiak, Paulina M., Grabowsky, Simon, Jayatilaka, Dylan, Gutmann, Matthias, Woźniak, Krzysztof
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467170/
https://www.ncbi.nlm.nih.gov/pubmed/32939284
http://dx.doi.org/10.1107/S2052252520010441
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author Sanjuan-Szklarz, W. Fabiola
Woińska, Magdalena
Domagała, Sławomir
Dominiak, Paulina M.
Grabowsky, Simon
Jayatilaka, Dylan
Gutmann, Matthias
Woźniak, Krzysztof
author_facet Sanjuan-Szklarz, W. Fabiola
Woińska, Magdalena
Domagała, Sławomir
Dominiak, Paulina M.
Grabowsky, Simon
Jayatilaka, Dylan
Gutmann, Matthias
Woźniak, Krzysztof
author_sort Sanjuan-Szklarz, W. Fabiola
collection PubMed
description X-ray diffraction is the main source of three-dimensional structural information. In total, more than 1.5 million crystal structures have been refined and deposited in structural databanks (PDB, CSD and ICSD) to date. Almost 99.7% of them were obtained by approximating atoms as spheres within the independent atom model (IAM) introduced over a century ago. In this study, X-ray datasets for single crystals of hydrated α-oxalic acid were refined using several alternative electron density models that abandon the crude spherical approximation: the multipole model (MM), the transferable aspherical atom model (TAAM) and the Hirshfeld atom refinement (HAR) model as a function of the resolution of X-ray data. The aspherical models (MM, TAAM, HAR) give far more accurate and precise single-crystal X-ray results than IAM, sometimes identical to results obtained from neutron diffraction and at low resolution. Hence, aspherical approaches open new routes for improving existing structural information collected over the last century.
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spelling pubmed-74671702020-09-15 On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model Sanjuan-Szklarz, W. Fabiola Woińska, Magdalena Domagała, Sławomir Dominiak, Paulina M. Grabowsky, Simon Jayatilaka, Dylan Gutmann, Matthias Woźniak, Krzysztof IUCrJ Research Papers X-ray diffraction is the main source of three-dimensional structural information. In total, more than 1.5 million crystal structures have been refined and deposited in structural databanks (PDB, CSD and ICSD) to date. Almost 99.7% of them were obtained by approximating atoms as spheres within the independent atom model (IAM) introduced over a century ago. In this study, X-ray datasets for single crystals of hydrated α-oxalic acid were refined using several alternative electron density models that abandon the crude spherical approximation: the multipole model (MM), the transferable aspherical atom model (TAAM) and the Hirshfeld atom refinement (HAR) model as a function of the resolution of X-ray data. The aspherical models (MM, TAAM, HAR) give far more accurate and precise single-crystal X-ray results than IAM, sometimes identical to results obtained from neutron diffraction and at low resolution. Hence, aspherical approaches open new routes for improving existing structural information collected over the last century. International Union of Crystallography 2020-08-25 /pmc/articles/PMC7467170/ /pubmed/32939284 http://dx.doi.org/10.1107/S2052252520010441 Text en © Sanjuan-Szklarz et al. 2020 http://creativecommons.org/licenses/by/4.0/ 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/4.0/
spellingShingle Research Papers
Sanjuan-Szklarz, W. Fabiola
Woińska, Magdalena
Domagała, Sławomir
Dominiak, Paulina M.
Grabowsky, Simon
Jayatilaka, Dylan
Gutmann, Matthias
Woźniak, Krzysztof
On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
title On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
title_full On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
title_fullStr On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
title_full_unstemmed On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
title_short On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
title_sort on the accuracy and precision of x-ray and neutron diffraction results as a function of resolution and the electron density model
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467170/
https://www.ncbi.nlm.nih.gov/pubmed/32939284
http://dx.doi.org/10.1107/S2052252520010441
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