Femtosecond protein nanocrystallography- Data analysis methods

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

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161 Citations (Scopus)


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
Pages (from-to)5713-5723
Number of pages11
JournalOptics express
Issue number6
Publication statusPublished - Mar 15 2010

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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  • Cite this

    Kirian, R. A., Wang, X., Weierstall, U., Schmidt, K. E., Spence, J. C. H., Hunter, M., Fromme, P., White, T., Chapman, H. N., & Holton, J. (2010). Femtosecond protein nanocrystallography- Data analysis methods. Optics express, 18(6), 5713-5723. https://doi.org/10.1364/OE.18.005713