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

Structural Dynamics
Chufeng LiJohn C H Spence

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 off inversely as the squ...Continue Reading

References

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Jun 11, 2014·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·H P StevensonA E Cohen
Jun 11, 2014·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·John C H SpenceChufeng Li
Jun 11, 2014·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·Thomas A White
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Mar 7, 2015·Nature Communications·A MarinelliZ Huang

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Citations

Oct 17, 2019·The FEBS Journal·Feng-Zhu ZhaoDa-Chuan Yin
Sep 7, 2017·IUCrJ·J C H Spence

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Methods Mentioned

BETA
X-ray

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