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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159 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

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