Challenges and solutions for the analysis of in situ , in crystallo micro-spectrophotometric data

Dworkowski, Florian S.  N.; Hough, Michael A.; Pompidor, Guillaume; Fuchs, Martin R.

doi:10.1107/S1399004714015107

Title: Challenges and solutions for the analysis of in situ , in crystallo micro-spectrophotometric data

Journal Article · Thu Jan 01 00:00:00 EST 2015 · Acta Crystallographica. Section D: Biological Crystallography (Online)

DOI:https://doi.org/10.1107/S1399004714015107· OSTI ID:1228946

Dworkowski, Florian S. N. ^[1]; Hough, Michael A. ^[2]; Pompidor, Guillaume ^[3]; Fuchs, Martin R. ^[4]

Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source
Univ. of Essex, Colchester (United Kingdom)
European Molecular Biology Lab. (EMBL), Hamburg (Germany)
Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Sciences Directorate

Combining macromolecular crystallography with in crystallo micro-spectrophotometry yields valuable complementary information on the sample, including the redox states of metal cofactors, the identification of bound ligands and the onset and strength of undesired photochemistry, also known as radiation damage. However, the analysis and processing of the resulting data differs significantly from the approaches used for solution spectrophotometric data. The varying size and shape of the sample, together with the suboptimal sample environment, the lack of proper reference signals and the general influence of the X-ray beam on the sample have to be considered and carefully corrected for. In the present article, we discuss how to characterize and treat these sample-dependent artefacts in a reproducible manner and we demonstrate the SLS-APE in situ, in crystallo optical spectroscopy data-analysis toolbox.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704; 20111166; 2370

OSTI ID:: 1228946

Report Number(s):: BNL-111021-2015-JA; ABCRE6

Journal Information:: Acta Crystallographica. Section D: Biological Crystallography (Online), Vol. 71, Issue 1; ISSN 1399-0047

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Title: Challenges and solutions for the analysis of in situ , in crystallo micro-spectrophotometric data

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