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

2025/05/08 by Schultze, Steffen, Luke, D. Russell, Grubmüller, Helmut
#Biological Physics (physics.bio-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.2505.05109

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 2Å resolution of various small proteins from synthetic scattering images with as low as 15 photons per image.

Citations

• Bayesian electron density determination from sparse and noisy single-molecule X-ray scattering images
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• Bayesian electron density determination from sparse and noisy single-molecule X-ray scattering images
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• In Vitro Electron Density Refinement from Solution X-ray Scattering in the Wide-Angle Regime
• Atomic structure of a single large biomolecule from diffraction patterns of random orientations