ArticleJournal of chemical theory and computation2025
Structure Determination from Single-Molecule X-ray Scattering Images Using Stochastic Gradient Ascent.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
Scattering experiments using ultrashort X-ray free electron laser pulses have opened a new path for structure determination of a wide variety of specimens, including nanocrystals and entire viruses, approaching atomistic spatial and femtoseconds time resolution. However, random and unknown sample orientations as well as low signal-to-noise ratios have so far prevented a successful application to smaller specimens like single biomolecules. We here present resolution-annealed stochastic gradient ascent (RASTA), a new approach for direct atomistic electron density determination, which utilizes our recently developed rigorous Bayesian treatment of single-particle X-ray scattering. We demonstrate electron density determination at 2 Å resolution of various small proteins from synthetic scattering images with as low as 15 photons per image.
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