期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 47, 期 -, 页码 1190-1198出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576714009959
关键词
-
资金
- ERC
- Foundation of Strategic Research, Sweden
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 angstrom(-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.
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