Open AccessChallenges and solutions for the analysis of in situ , in crystallo micro‐spectrophotometric data
Author(s) -
Dworkowski Florian S. N.,
Hough Michael A.,
Pompidor Guillaume,
Fuchs Martin R.
Publication year - 2015
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s1399004714015107
Subject(s) - in situ , sample (material) , mass spectrometry , chemistry , redox , analytical chemistry (journal) , spectroscopy , toolbox , materials science , physics , computer science , chromatography , inorganic chemistry , organic chemistry , quantum mechanics , programming language
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, how to characterize and treat these sample‐dependent artefacts in a reproducible manner is discussed and the SLS‐APE in situ , in crystallo optical spectroscopy data‐analysis toolbox is demonstrated.