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arXiv · 2505.05109

Structure determination from single-molecule X-ray scattering images using stochastic gradient ascent

Steffen Schultze·D. Russell Luke·Helmut Grubmüller
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Abstract

Scattering experiments using ultrashort X-ray free electron laser (XFEL) pulses have opened a new path for structure determination of a wide variety of specimens, including nano-crystals 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\r{A} resolution of various small proteins from synthetic scattering images with as low as 15 photons per image.

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Steffen Schultze, D. Russell Luke, Helmut Grubmüller. 2025-05-08. Structure determination from single-molecule X-ray scattering images using stochastic gradient ascent. https://doi.org/10.1021/acs.jctc.5c00748

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