Structure-factor analysis of femtosecond microdiffraction patterns from protein nanocrystals

Richard Kirian, Thomas A. White, James M. Holton, Henry N. Chapman, Petra Fromme, Anton Barty, Lukas Lomb, Andrew Aquila, Filipe R N C Maia, Andrew V. Martin, Raimund Fromme, Xiaoyu Wang, Mark S. Hunter, Kevin Schmidt, John Spence

Research output: Contribution to journalArticlepeer-review

126 Scopus citations


A complete set of structure factors has been extracted from hundreds of thousands of femtosecond single-shot X-ray microdiffraction patterns taken from randomly oriented nanocrystals. The method of Monte Carlo integration over crystallite size and orientation was applied to experimental data from Photosystem I nanocrystals. This arrives at structure factors from many partial reflections without prior knowledge of the particle-size distribution. The data were collected at the Linac Coherent Light Source (the first hard-X-ray laser user facility), to which was fitted a hydrated protein nanocrystal injector jet, according to the method of serial crystallography. The data are single still diffraction snapshots, each from a different nanocrystal with sizes ranging between 100 nm and 2 μm, so the angular width of Bragg peaks was dominated by crystal-size effects. These results were compared with single-crystal data recorded from large crystals of Photosystem I at the Advanced Light Source and the quality of the data was found to be similar. The implications for improving the efficiency of data collection by allowing the use of very small crystals, for radiation-damage reduction and for time-resolved diffraction studies at room temperature are discussed.

Original languageEnglish (US)
Pages (from-to)131-140
Number of pages10
JournalActa Crystallographica Section A: Foundations of Crystallography
Issue number2
StatePublished - Mar 2011


  • Monte Carlo methods
  • femtosecond diffraction
  • free-electron lasers
  • nanocrystals
  • protein microdiffraction

ASJC Scopus subject areas

  • Structural Biology


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