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Published January 1, 2020 | Version v1
Journal article Open

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

Creators

  • 1. DESY, Notkestr 85, D-22607 Hamburg, Germany
  • 2. Natl Res Ctr, Kurchatov Inst, Akad Kurchatova Pl 1, Moscow 123182, Russia
  • 3. Acad Sci Czech Republ, ELI Beamlines, Inst Phys, CZ-18221 Prague, Czech Republic
  • 4. La Trobe Univ, Australian Res Council, La Trobe Inst Mol Sci LIMS, Dept Chem & Phys,Ctr Excellence Adv Mol Imaging, Melbourne, Vic 3086, Australia
  • 5. DESY, Ctr Free Electron Laser Sci CFEL, Notkestr 85, D-22607 Hamburg, Germany
  • 6. SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA
  • 7. European XFEL, Holzkoppel 4, D-22869 Schenefeld, Germany
  • 8. Arizona State Univ, Biodesign Inst Ctr Immunotherapy Vaccines & Virot, Tempe, AZ 85287 USA
  • 9. Univ Wisconsin, Milwaukee, WI 53211 USA

Description

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.

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