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Simulations of single-particle imaging of hydrated proteins with x-ray free-electron lasers
Author(s): C. Fortmann-Grote; J. Bielecki; Z. Jurek; R. Santra; B. Ziaja-Motyka; A. P. Mancuso
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Paper Abstract

We employ start–to-end simulations to model coherent diffractive imaging of single biomolecules using x-ray free electron lasers. This technique is expected to yield new structural information about biologically relevant macromolecules thanks to the ability to study the isolated sample in its natural environment as opposed to crystallized or cryogenic samples. The effect of the solvent on the diffraction pattern and interpretability of the data is an open question. We present first results of calculations where the solvent is taken into account explicitly. They were performed with a molecular dynamics scheme for a sample consisting of a protein and a hydration layer of varying thickness. Through R–factor analysis of the simulated diffraction patterns from hydrated samples, we show that the scattering background from realistic hydration layers of up to 3 Å thickness presents no obstacle for the resolution of molecular structures at the sub–nm level.

Paper Details

Date Published: 23 August 2017
PDF: 22 pages
Proc. SPIE 10388, Advances in Computational Methods for X-Ray Optics IV, 103880M (23 August 2017); doi: 10.1117/12.2275274
Show Author Affiliations
C. Fortmann-Grote, European XFEL GmbH (Germany)
J. Bielecki, European XFEL GmbH (Germany)
Z. Jurek, Ctr. for Free-Electron Laser Science (Germany)
The Hamburg Ctr. for Ultrafast Imaging (Germany)
R. Santra, Ctr. for Free-Electron Laser Science (Germany)
The Hamburg Ctr. for Ultrafast Imaging (Germany)
Hamburg Univ. (Germany)
B. Ziaja-Motyka, Ctr. for Free Electron Laser Science (Germany)
The Hamburg Ctr. for Ultrafast Imaging (Germany)
Institute of Nuclear Physics (Poland)
A. P. Mancuso, European XFEL GmbH (Germany)


Published in SPIE Proceedings Vol. 10388:
Advances in Computational Methods for X-Ray Optics IV
Oleg Chubar; Kawal Sawhney, Editor(s)

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