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Electronic Excitations and Radiation Damage in Macromolecular Crystallography

1
Diamond Light Source, Diamond House, Harwell Oxford, Didcot OX11 0DE, UK
2
Scientific Computing Department, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot OX11 0QX, UK
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Authors to whom correspondence should be addressed.
Crystals 2018, 8(7), 273; https://doi.org/10.3390/cryst8070273
Received: 11 May 2018 / Revised: 21 June 2018 / Accepted: 26 June 2018 / Published: 29 June 2018
(This article belongs to the Special Issue Radiation Effects in Bio-Molecular and Organic Crystals)
Macromolecular crystallography at cryogenic temperatures has so far provided the majority of the experimental evidence that underpins the determination of the atomic structures of proteins and other biomolecular assemblies by means of single crystal X-ray diffraction experiments. One of the core limitations of the current methods is that crystal samples degrade as they are subject to X-rays, and two broad groups of effects are observed: global and specific damage. While the currently successful approach is to operate outside the range where global damage is observed, specific damage is not well understood and may lead to poor interpretation of the chemistry and biology of the system under study. In this work, we present a phenomenological model in which specific damage is understood as the result of a single process, the steady excitation of crystal electrons caused by X-ray absorption, which acts as a trigger for the bulk effects that manifest themselves in the form of global damage and obscure the interpretation of chemical information from XFEL and synchrotron structural research. View Full-Text
Keywords: macromolecular crystallography; X-ray diffraction; radiation damage; absorption; electronic excitations; quantum chemistry macromolecular crystallography; X-ray diffraction; radiation damage; absorption; electronic excitations; quantum chemistry
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Brandão-Neto, J.; Bernasconi, L. Electronic Excitations and Radiation Damage in Macromolecular Crystallography. Crystals 2018, 8, 273.

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