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Radiation damage in small molecule crystallography: fact not fiction

Radiation damage in small molecule crystallography: fact not fiction
Radiation damage in small molecule crystallography: fact not fiction
Traditionally small molecule crystallographers have not usually observed or recognised significant radiation damage to their samples during diffraction experiments. However, the increased flux densities provided by third generation synchrotrons have resulted in increasing numbers of observations of this phenomenon. The diversity of types of small molecule systems means it is not yet possible to propose a general mechanism for their radiation induced sample decay, however characterisation of the effects will permit attempts to understand and mitigate it. Here systematic experiments are reported on the effects that sample temperature and beam attenuation have on radiation damage progression, allowing qualitative and quantitative assessment of their impact on crystals of a small molecule test sample. To allow inter-comparison of different measurements, radiation damage metrics (diffraction intensity decline, resolution fall-off, scaling B-factor increase) are plotted against the absorbed dose. For ease of dose calculations, the software developed for protein crystallography, RADDOSE-3D, has been modified for use in small molecule crystallography. It is intended that these initial experiments will assist in establishing protocols for small molecule crystallographers to optimise the diffraction signal from their samples prior to the onset of the deleterious effects of radiation damage.
Radiation damage, small molecules, global damage, dose, specific damage,
2052-2525
703-713
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Horton, Peter
154c8930-bfc3-495b-ad4a-8a278d5da3a5
Christensen, Jeppe
86c5d846-78b8-490a-b663-5eb5ca10c0ae
Garman, Elspeth
39d91e5a-a720-4120-bfce-49bfc7ee2664
Bury, Charles
c73d331b-019f-49c2-8535-29516598a075
Dickerson, Joshua
24a91148-c5e8-4ab9-9a35-6c60680808a8
Taberman, Helena
5f300f21-8da0-497c-b58c-0d010da3bb51
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Horton, Peter
154c8930-bfc3-495b-ad4a-8a278d5da3a5
Christensen, Jeppe
86c5d846-78b8-490a-b663-5eb5ca10c0ae
Garman, Elspeth
39d91e5a-a720-4120-bfce-49bfc7ee2664
Bury, Charles
c73d331b-019f-49c2-8535-29516598a075
Dickerson, Joshua
24a91148-c5e8-4ab9-9a35-6c60680808a8
Taberman, Helena
5f300f21-8da0-497c-b58c-0d010da3bb51

Coles, Simon J., Horton, Peter, Christensen, Jeppe, Garman, Elspeth, Bury, Charles, Dickerson, Joshua and Taberman, Helena (2019) Radiation damage in small molecule crystallography: fact not fiction. IUCrJ, 6 (4), 703-713. (doi:10.1107/S2052252519006948).

Record type: Article

Abstract

Traditionally small molecule crystallographers have not usually observed or recognised significant radiation damage to their samples during diffraction experiments. However, the increased flux densities provided by third generation synchrotrons have resulted in increasing numbers of observations of this phenomenon. The diversity of types of small molecule systems means it is not yet possible to propose a general mechanism for their radiation induced sample decay, however characterisation of the effects will permit attempts to understand and mitigate it. Here systematic experiments are reported on the effects that sample temperature and beam attenuation have on radiation damage progression, allowing qualitative and quantitative assessment of their impact on crystals of a small molecule test sample. To allow inter-comparison of different measurements, radiation damage metrics (diffraction intensity decline, resolution fall-off, scaling B-factor increase) are plotted against the absorbed dose. For ease of dose calculations, the software developed for protein crystallography, RADDOSE-3D, has been modified for use in small molecule crystallography. It is intended that these initial experiments will assist in establishing protocols for small molecule crystallographers to optimise the diffraction signal from their samples prior to the onset of the deleterious effects of radiation damage.

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Accepted/In Press date: 14 May 2019
Published date: July 2019
Keywords: Radiation damage, small molecules, global damage, dose, specific damage,

Identifiers

Local EPrints ID: 430971
URI: https://eprints.soton.ac.uk/id/eprint/430971
ISSN: 2052-2525
PURE UUID: 53547cb6-8f8f-487d-8b35-b228becf4563
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272
ORCID for Peter Horton: ORCID iD orcid.org/0000-0001-8886-2016

Catalogue record

Date deposited: 20 May 2019 16:30
Last modified: 15 Oct 2019 00:49

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