title: MARTINI bead form factors for the analysis of time-resolved X-ray scattering of proteins.
abstract: Time-resolved small- and wide-angle X-ray scattering (SAXS and WAXS) methods probe the structural dynamics of proteins in solution. Although technologically advanced, these methods are in many cases limited by data interpretation. The calculation of X-ray scattering profiles is computationally demanding and poses a bottleneck for all SAXS/WAXS-assisted structural refinement and, in particular, for the analysis of time-resolved data. A way of speeding up these calculations is to represent biomolecules as collections of coarse-grained scatterers. Here, such coarse-graining schemes are presented and discussed and their accuracies examined. It is demonstrated that scattering factors coincident with the popular MARTINI coarse-graining scheme produce reliable difference scattering in the range 0 <q< 0.75 Å-1. The findings are promising for future attempts at X-ray scattering data analysis, and may help to bridge the gap between time-resolved experiments and their interpretation.
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg, Box 462, SE-40530 Gothenburg, Sweden.
authors.forename: Stephan
authors.initials: S
authors.lastname: Niebling
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg, Box 462, SE-40530 Gothenburg, Sweden.
authors.forename: Alexander
authors.initials: A
authors.lastname: Björling
authors.affiliation: Department of Chemistry and Molecular Biology, University of Gothenburg, Box 462, SE-40530 Gothenburg, Sweden.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Westenhoff
keywords: MARTINI; X-ray solution scattering; coarse-graining; protein structure refinement; proteins; small-angle X-ray scattering (SAXS); structural dynamics; wide-angle X-ray scattering (WAXS)