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Proceedings Paper

Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals
Author(s): Carl Caleman; Nicusor Tîmneanu; Andrew V. Martin; Thomas A. White; Howard A. Scott; Anton Barty; Andrew Aquila; Henry N. Chapman
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Paper Abstract

X-ray free-electron lasers enable high-resolution imaging of biological materials by using short enough pulses to outrun many of the effects of radiation damage. Experiments conducted at the LCLS have obtained diffraction data from single particles and protein nanocrystals at doses to the sample over 3 GGy. The details of the interaction of the X-ray FEL pulse with the sample determine the limits of this new paradigm for imaging. Recent studies suggest that in the case of crystalline samples, such as protein nanocrystals, the atomic displacements and loss of bound electrons in the crystal (due to the high X- ray intensity) has the effect of gating the diffraction signal, and hence making the experiment less radiation sensitive. Only the incident photon intensity in the first part of the pulse, before the Bragg diffraction has died out, is relevant to acquiring signal and the rest of the pulse will mainly contribute to a diffuse background. In this work we use a plasma based non-local thermodynamic equilibrium code to explore the displacement and the ionization of a protein nanocrystal at various X-ray wavelengths and intensities.

Paper Details

Date Published: 17 October 2012
PDF: 11 pages
Proc. SPIE 8504, X-Ray Free-Electron Lasers: Beam Diagnostics, Beamline Instrumentation, and Applications, 85040H (17 October 2012); doi: 10.1117/12.929294
Show Author Affiliations
Carl Caleman, Deutsches Elektronen-Synchrotron (Germany)
Uppsala Univ (Sweden)
Nicusor Tîmneanu, Uppsala Univ. (Sweden)
Andrew V. Martin, Deutsches Elektronen-Synchrotron (Germany)
Univ of Melbourne (Australia)
Thomas A. White, Deutsches Elektronen-Synchrotron (Germany)
Howard A. Scott, Lawrence Livermore National Lab. (United States)
Anton Barty, Deutsches Elektronen-Synchrotron (Germany)
Andrew Aquila, Deutsches Elektronen-Synchrotron (Germany)
European XFEL GmbH (Germany)
Henry N. Chapman, Deutsches Elektronen-Synchrotron (Germany)
Univ. Hamburg (Germany)

Published in SPIE Proceedings Vol. 8504:
X-Ray Free-Electron Lasers: Beam Diagnostics, Beamline Instrumentation, and Applications
Stefan P. Moeller; Makina Yabashi; Stefan P. Hau-Riege, Editor(s)

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