Data collection strategies for time-resolved X-ray free-electron laser diffraction, and 2-color methods

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    Abstract

    We compare three schemes for time-resolved X-ray diffraction from protein nanocrystals using an X-ray free-electron laser. We find expressions for the errors in structure factor measurement using the Monte Carlo pump-probe method of data analysis with a liquid jet, the fixed sample pump-probe (goniometer) method (both diffract-and-destroy, and below the safe damage dose), and a proposed two-color method. Here, an optical pump pulse arrives between X-ray pulses of slightly different energies which hit the same nanocrystal, using a weak first X-ray pulse which does not damage the sample. (Radiation damage is outrun in the other cases.) This two-color method, in which separated Bragg spots are impressed on the same detector readout, eliminates stochastic fluctuations in crystal size, shape, and orientation and is found to require two orders of magnitude fewer diffraction patterns than the currently used Monte Carlo liquid jet method, for 1% accuracy. Expressions are given for errors in structure factor measurement for the four approaches, and detailed simulations provided for cathepsin B and IC3 crystals. While the error is independent of the number of shots for the dose-limited goniometer method, it falls offinversely as the square root of the number of shots for the two-color and Monte Carlo methods, with a much smaller pre-factor for the two-color mode, when the first shot is below the damage threshold.

    Original languageEnglish (US)
    Article number041714
    JournalStructural Dynamics
    Volume2
    Issue number4
    DOIs
    StatePublished - Jul 1 2015

    Fingerprint

    X ray lasers
    Free electron lasers
    free electron lasers
    Diffraction
    shot
    Color
    Goniometers
    color
    goniometers
    Pumps
    pumps
    diffraction
    Nanocrystals
    nanocrystals
    x rays
    pulses
    damage
    X rays
    dosage
    Cathepsin B

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Instrumentation
    • Radiation
    • Spectroscopy

    Cite this

    Data collection strategies for time-resolved X-ray free-electron laser diffraction, and 2-color methods. / Li, Chufeng; Schmidt, Kevin; Spence, John.

    In: Structural Dynamics, Vol. 2, No. 4, 041714, 01.07.2015.

    Research output: Contribution to journalArticle

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