Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools

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Campeotto, I ORCID: https://orcid.org/0000-0002-0814-619X, Lebedev, A, Schreurs, AMM, Kroon-Batenburg, LMJ, Lowe, E, Phillips, SEV, Murshudov, GN and Pearson, AR, 2018. Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools. Scientific Reports, 8: 14876. ISSN 2045-2322

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Official URL: https://doi.org/10.1038/s41598-018-32962-6

Abstract

Twinning is a crystal growth anomaly, which has posed a challenge in macromolecular crystallography (MX) since the earliest days. Many approaches have been used to treat twinned data in order to extract structural information. However, in most cases it is usually simpler to rescreen for new crystallization conditions that yield an untwinned crystal form or, if possible, collect data from non-twinned parts of the crystal. Here, we report 11 structures of engineered variants of the E. coli enzyme N-acetyl-neuraminic lyase which, despite twinning and incommensurate modulation, have been successfully indexed, solved and deposited. These structures span a resolution range of 1.45–2.30 Å, which is unusually high for datasets presenting such lattice disorders in MX and therefore these data provide an excellent test set for improving and challenging MX data processing programs.

Item Type:	Journal article
Publication Title:	Scientific Reports
Creators:	Campeotto, I., Lebedev, A., Schreurs, A.M.M., Kroon-Batenburg, L.M.J., Lowe, E., Phillips, S.E.V., Murshudov, G.N. and Pearson, A.R.
Publisher:	Springer Science and Business Media LLC
Date:	5 October 2018
Volume:	8
ISSN:	2045-2322
Identifiers:	Number Type 10.1038/s41598-018-32962-6 DOI 1375423 Other
Rights:	© The Author(s) 2018. Open Access: This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Divisions:	Schools > School of Science and Technology
Record created by:	Jill Tomkinson
Date Added:	14 Oct 2020 14:27
Last Modified:	31 May 2021 15:15
URI:	https://irep.ntu.ac.uk/id/eprint/41312