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Modeling of XFEL induced ionization and atomic displacement in protein nanocrystals
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Molecular biophysics.
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2012 (English)In: Proceedings of SPIE: The International Society for Optical Engineering, 2012, 85040H- p.Conference paper (Refereed)
Abstract [en]

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.

Place, publisher, year, edition, pages
2012. 85040H- p.
, Proceedings of SPIE - The International Society for Optical Engineering, ISSN 0277-786X ; 8504
Keyword [en]
Non-local thermodynamics equilibrium, Radiation damage, Serial femtosecond crystallography, X-ray free electron laser
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-195447DOI: 10.1117/12.929294ISBN: 9780819492210OAI: oai:DiVA.org:uu-195447DiVA: diva2:608029
X-Ray Free-Electron Lasers: Beam Diagnostics, Beamline Instrumentation, and Applications, 13 August 2012 through 16 August 2012, San Diego, CA
Available from: 2013-02-26 Created: 2013-02-25 Last updated: 2013-02-26Bibliographically approved

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Caleman, CarlTîmneanu, Nicusor
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