Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

Carsten Fortmann-Grote; Alexey Buzmakov; Zoltan Jurek; Ne Te Duane Loh; Liubov Samoylova; Robin Santra; Evgeny A. Schneidmiller; Thomas Tschentscher; Sergey Yakubov; Chun Hong Yoon; Michael V. Yurkov; Beata Ziaja-Motyka; Adrian P. Mancuso

doi:10.1107/S2052252517009496

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

Carsten Fortmann-Grote
, Alexey Buzmakov
, Zoltan Jurek
, Ne Te Duane Loh
, Liubov Samoylova
, Robin Santra
, Evgeny A. Schneidmiller
, Thomas Tschentscher
, Sergey Yakubov
, Chun Hong Yoon
, Michael V. Yurkov
, Beata Ziaja-Motyka
, Adrian P. Mancuso

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Abstract

Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. It is found that the optimal pulse duration for molecules with a few thousand atoms at 5keV lies between 3 and 9fs.

Original language	English
Pages (from-to)	560-568
Number of pages	9
Journal	IUCrJ
Volume	4
DOIs	https://doi.org/10.1107/S2052252517009496
State	Published - 2017
Externally published	Yes

Funding

C. Fortmann-Grote and S. Yakubov acknowledge support from the European Cluster of Advanced Laser Light Sources (EUCALL) project which has received funding from the European Union’s Horizon 2020 Research and Programme under grant agreement No. 654220.

Keywords

X-ray free-electron lasers
diffraction
scattering
simulations
single-particle imaging

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10.1107/S2052252517009496

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Fortmann-Grote, C., Buzmakov, A., Jurek, Z., Loh, N. T. D., Samoylova, L., Santra, R., Schneidmiller, E. A., Tschentscher, T., Yakubov, S., Yoon, C. H., Yurkov, M. V., Ziaja-Motyka, B., & Mancuso, A. P. (2017). Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser. IUCrJ, 4, 560-568. https://doi.org/10.1107/S2052252517009496

@article{76fc0c8a29e14b6bba4818dd0fb234d2,

title = "Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser",

abstract = "Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. It is found that the optimal pulse duration for molecules with a few thousand atoms at 5keV lies between 3 and 9fs.",

keywords = "X-ray free-electron lasers, diffraction, scattering, simulations, single-particle imaging",

author = "Carsten Fortmann-Grote and Alexey Buzmakov and Zoltan Jurek and Loh, \{Ne Te Duane\} and Liubov Samoylova and Robin Santra and Schneidmiller, \{Evgeny A.\} and Thomas Tschentscher and Sergey Yakubov and Yoon, \{Chun Hong\} and Yurkov, \{Michael V.\} and Beata Ziaja-Motyka and Mancuso, \{Adrian P.\}",

note = "Publisher Copyright: {\textcopyright} Carsten Fortmann-Grote et al. 2017.",

year = "2017",

doi = "10.1107/S2052252517009496",

language = "English",

volume = "4",

pages = "560--568",

journal = "IUCrJ",

issn = "2052-2525",

publisher = "International Union of Crystallography",

}

Fortmann-Grote, C, Buzmakov, A, Jurek, Z, Loh, NTD, Samoylova, L, Santra, R, Schneidmiller, EA, Tschentscher, T, Yakubov, S, Yoon, CH, Yurkov, MV, Ziaja-Motyka, B & Mancuso, AP 2017, 'Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser', IUCrJ, vol. 4, pp. 560-568. https://doi.org/10.1107/S2052252517009496

TY - JOUR

T1 - Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

AU - Fortmann-Grote, Carsten

AU - Buzmakov, Alexey

AU - Jurek, Zoltan

AU - Loh, Ne Te Duane

AU - Samoylova, Liubov

AU - Santra, Robin

AU - Schneidmiller, Evgeny A.

AU - Tschentscher, Thomas

AU - Yakubov, Sergey

AU - Yoon, Chun Hong

AU - Yurkov, Michael V.

AU - Ziaja-Motyka, Beata

AU - Mancuso, Adrian P.

PY - 2017

Y1 - 2017

N2 - Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. It is found that the optimal pulse duration for molecules with a few thousand atoms at 5keV lies between 3 and 9fs.

AB - Single-particle imaging with X-ray free-electron lasers (XFELs) has the potential to provide structural information at atomic resolution for non-crystalline biomolecules. This potential exists because ultra-short intense pulses can produce interpretable diffraction data notwithstanding radiation damage. This paper explores the impact of pulse duration on the interpretability of diffraction data using comprehensive and realistic simulations of an imaging experiment at the European X-ray Free-Electron Laser. It is found that the optimal pulse duration for molecules with a few thousand atoms at 5keV lies between 3 and 9fs.

KW - X-ray free-electron lasers

KW - diffraction

KW - scattering

KW - simulations

KW - single-particle imaging

UR - https://www.scopus.com/pages/publications/85029114287

U2 - 10.1107/S2052252517009496

DO - 10.1107/S2052252517009496

M3 - Article

AN - SCOPUS:85029114287

SN - 2052-2525

VL - 4

SP - 560

EP - 568

JO - IUCrJ

JF - IUCrJ

ER -

Start-to-end simulation of single-particle imaging using ultra-short pulses at the European X-ray Free-Electron Laser

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