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  Structure determination from single molecule X-ray scattering with three photons per image.

von Ardenne, B., Mechelke, M., & Grubmüller, H. (2018). Structure determination from single molecule X-ray scattering with three photons per image. Nature Communications, 9(1): 2375. doi:10.1038/s41467-018-04830-4.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-9159-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-915D-3
Genre: Journal Article

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von Ardenne, B.1, Author              
Mechelke, M.1, Author              
Grubmüller, H.1, Author              
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1Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society, ou_578631              

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 Abstract: Scattering experiments with femtosecond high-intensity free-electron laser pulses provide a new route to macromolecular structure determination. While currently limited to nano-crystals or virus particles, the ultimate goal is scattering on single biomolecules. The main challenges in these experiments are the extremely low signal-to-noise ratio due to the very low expected photon count per scattering image, often well below 100, as well as the random orientation of the molecule in each shot. Here we present a de novo correlation-based approach and show that three coherently scattered photons per image suffice for structure determination. Using synthetic scattering data of a small protein, we demonstrate near-atomic resolution of  3.3 Å using 3.3 × 1010 coherently scattered photons from 3.3 × 109 images, which is within experimental reach. Further, our three-photon correlation approach is robust to additional noise from incoherent scattering; the number of disordered solvent molecules attached to the macromolecular surface should be kept small.

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Language(s): eng - English
 Dates: 2018-06-18
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1038/s41467-018-04830-4
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Title: Nature Communications
Source Genre: Journal
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Pages: 9 Volume / Issue: 9 (1) Sequence Number: 2375 Start / End Page: - Identifier: -