Modeling the SHG activities of diverse protein crystals

Haupert, Levi M.; DeWalt, Emma L.; Simpson, Garth J.

doi:10.1107/S0907444912037638

Title: Modeling the SHG activities of diverse protein crystals

Journal Article · Thu Oct 18 00:00:00 EDT 2012 · Acta Crystallographica. Section D: Biological Crystallography

DOI:https://doi.org/10.1107/S0907444912037638· OSTI ID:1386184

Haupert, Levi M.; DeWalt, Emma L.; Simpson, Garth J.

A symmetry-additiveab initiomodel for second-harmonic generation (SHG) activity of protein crystals was applied to assess the likely protein-crystal coverage of SHG microscopy. Calculations were performed for 250 proteins in nine point-group symmetries: a total of 2250 crystals. The model suggests that the crystal symmetry and the limit of detection of the instrument are expected to be the strongest predictors of coverage of the factors considered, which also included secondary-structural content and protein size. Much of the diversity in SHG activity is expected to arise primarily from the variability in the intrinsic protein response as well as the orientation within the crystal lattice. Two or more orders-of-magnitude variation in intensity are expected even within protein crystals of the same symmetry. SHG measurements of tetragonal lysozyme crystals confirmed detection, from which a protein coverage of ~84% was estimated based on the proportion of proteins calculated to produce SHG responses greater than that of tetragonal lysozyme. Good agreement was observed between the measured and calculated ratios of the SHG intensity from lysozyme in tetragonal and monoclinic lattices.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio)

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

DOE Contract Number:: SC000997

OSTI ID:: 1386184

Journal Information:: Acta Crystallographica. Section D: Biological Crystallography, Vol. 68, Issue 11; Related Information: C3Bio partners with Purdue University (lead); Argonne National Laboratory; National Renewable Energy Laboratory; Northeastern University; University of Tennessee; ISSN 0907-4449

Publisher:: International Union of Crystallography

Country of Publication:: United States

Language:: English

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