Preprint Communication Version 1 This version is not peer-reviewed

Electronic Excitations and Radiation Damage in Macromolecular Crystallography

Version 1 : Received: 22 June 2018 / Approved: 22 June 2018 / Online: 22 June 2018 (08:15:27 CEST)

A peer-reviewed article of this Preprint also exists.

Brandão-Neto, J.; Bernasconi, L. Electronic Excitations and Radiation Damage in Macromolecular Crystallography. Crystals 2018, 8, 273. Brandão-Neto, J.; Bernasconi, L. Electronic Excitations and Radiation Damage in Macromolecular Crystallography. Crystals 2018, 8, 273.

Journal reference: Crystals 2018, 8, 273
DOI: 10.3390/cryst8070273

Abstract

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.

Subject Areas

macromolecular crystallography; X-ray diffraction; radiation damage; absorption; electronic excitations; quantum chemistry

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