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An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser

By Dameli Assalauova, Young Yong Kim, Sergey Bobkov, Ruslan Khubbutdinov, Max Rose, Roberto Alvarez, Jakob Andreasson, Eugeniu Balaur, Alice Contreras, Hasan Demirci1, Luca Gelisio, Janos Hajdu, Mark S. Hunter2, Ruslan P. Kurta, Haoyuan Li, Matthew McFadden, Reza Nazari3, Peter Schwander4, Anton Teslyuk, Peter Walter, P. Lourdu Xavier, Chun Hong Yoon, Sahba Zaare, Viacheslav A. Ilyin, Richard Kirian5, Brenda Hogue3, Andrew Aquila, Ivan A. Vartanyants

1. Biosciences Division at SLAC National Accelerator Laboratory 2. SLAC National Accelerator Laboratory 3. Arizona State University 4. University of Wisconsin-Milwaukee 5. Center for Free-Electron Laser Science

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Category

BioXFEL Publications

Published on

Type

journal-article

Author

Dameli Assalauova and Young Yong Kim and Sergey Bobkov and Ruslan Khubbutdinov and Max Rose and Roberto Alvarez and Jakob Andreasson and Eugeniu Balaur and Alice Contreras and Hasan DeMirci and Luca Gelisio and Janos Hajdu and Mark S. Hunter and Ruslan P. Kurta and Haoyuan Li and Matthew McFadden and Reza Nazari and Peter Schwander and Anton Teslyuk and Peter Walter and P. Lourdu Xavier and Chun Hong Yoon and Sahba Zaare and Viacheslav A. Ilyin and Richard A. Kirian and Brenda G. Hogue and Andrew Aquila and Ivan A. Vartanyants

Citation

Assalauova, D. et al., 2020. An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser. IUCrJ, 7(6), pp.1102–1113. Available at: http://dx.doi.org/10.1107/s2052252520012798.

Abstract

An improved analysis for single-particle imaging (SPI) experiments, using the limited data, is presented here. Results are based on a study of bacteriophage PR772 performed at the Atomic, Molecular and Optical Science instrument at the Linac Coherent Light Source as part of the SPI initiative. Existing methods were modified to cope with the shortcomings of the experimental data: inaccessibility of information from half of the detector and a small fraction of single hits. The general SPI analysis workflow was upgraded with the expectation-maximization based classification of diffraction patterns and mode decomposition on the final virus-structure determination step. The presented processing pipeline allowed us to determine the 3D structure of bacteriophage PR772 without symmetry constraints with a spatial resolution of 6.9 nm. The obtained resolution was limited by the scattering intensity during the experiment and the relatively small number of single hits.

DOI

http://dx.doi.org/10.1107/s2052252520012798

Funding

NSF-STC Biology with X-ray Lasers (NSF-1231306)