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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2505.05109 |
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| _version_ | 1866911596883738624 |
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| author | Schultze, Steffen Luke, D. Russell Grubmüller, Helmut |
| author_facet | Schultze, Steffen Luke, D. Russell Grubmüller, Helmut |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_05109 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Structure determination from single-molecule X-ray scattering images using stochastic gradient ascent Schultze, Steffen Luke, D. Russell Grubmüller, Helmut Computational Physics Biological Physics 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. |
| title | Structure determination from single-molecule X-ray scattering images using stochastic gradient ascent |
| topic | Computational Physics Biological Physics |
| url | https://arxiv.org/abs/2505.05109 |