Femtosecond protein nanocrystallography-data analysis methods

Opt Express. 2010 Mar 15;18(6):5713-23. doi: 10.1364/OE.18.005713.

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms*
  • Pattern Recognition, Automated / methods*
  • Photosystem I Protein Complex / ultrastructure*
  • X-Ray Diffraction / methods*

Substances

  • Photosystem I Protein Complex