Femtosecond protein nanocrystallography- Data analysis methods

Richard Kirian, Xiaoyu Wang, Uwe Weierstall, Kevin Schmidt, John Spence, Mark Hunter, Petra Fromme, Thomas White, Henry N. Chapman, James Holton

Research output: Contribution to journalArticle

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Abstract

X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many single-shot patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.

Original languageEnglish (US)
Pages (from-to)5713-5723
Number of pages11
JournalOptics Express
Volume18
Issue number6
DOIs
StatePublished - Mar 15 2010

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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