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Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission

Serial femtosecond crystallography is an emerging and promising method for determining protein structures, making use of the ultrafast and bright X-ray pulses from X-ray free-electron lasers. The upcoming X-ray laser sources will produce well above 1000 pulses per second and will pose a new challeng...

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Autores principales: Jönsson, H. Olof, Caleman, Carl, Andreasson, Jakob, Tîmneanu, Nicuşor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5668863/
https://www.ncbi.nlm.nih.gov/pubmed/29123680
http://dx.doi.org/10.1107/S2052252517014154
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author Jönsson, H. Olof
Caleman, Carl
Andreasson, Jakob
Tîmneanu, Nicuşor
author_facet Jönsson, H. Olof
Caleman, Carl
Andreasson, Jakob
Tîmneanu, Nicuşor
author_sort Jönsson, H. Olof
collection PubMed
description Serial femtosecond crystallography is an emerging and promising method for determining protein structures, making use of the ultrafast and bright X-ray pulses from X-ray free-electron lasers. The upcoming X-ray laser sources will produce well above 1000 pulses per second and will pose a new challenge: how to quickly determine successful crystal hits and avoid a high-rate data deluge. Proposed here is a hit-finding scheme based on detecting photons from plasma emission after the sample has been intercepted by the X-ray laser. Plasma emission spectra are simulated for systems exposed to high-intensity femtosecond pulses, for both protein crystals and the liquid carrier systems that are used for sample delivery. The thermal radiation from the glowing plasma gives a strong background in the XUV region that depends on the intensity of the pulse, around the emission lines from light elements (carbon, nitrogen, oxygen). Sample hits can be reliably distinguished from the carrier liquid based on the characteristic emission lines from heavier elements present only in the sample, such as sulfur. For buffer systems with sulfur present, selenomethionine substitution is suggested, where the selenium emission lines could be used both as an indication of a hit and as an aid in phasing and structural reconstruction of the protein.
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spelling pubmed-56688632017-11-09 Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission Jönsson, H. Olof Caleman, Carl Andreasson, Jakob Tîmneanu, Nicuşor IUCrJ Research Papers Serial femtosecond crystallography is an emerging and promising method for determining protein structures, making use of the ultrafast and bright X-ray pulses from X-ray free-electron lasers. The upcoming X-ray laser sources will produce well above 1000 pulses per second and will pose a new challenge: how to quickly determine successful crystal hits and avoid a high-rate data deluge. Proposed here is a hit-finding scheme based on detecting photons from plasma emission after the sample has been intercepted by the X-ray laser. Plasma emission spectra are simulated for systems exposed to high-intensity femtosecond pulses, for both protein crystals and the liquid carrier systems that are used for sample delivery. The thermal radiation from the glowing plasma gives a strong background in the XUV region that depends on the intensity of the pulse, around the emission lines from light elements (carbon, nitrogen, oxygen). Sample hits can be reliably distinguished from the carrier liquid based on the characteristic emission lines from heavier elements present only in the sample, such as sulfur. For buffer systems with sulfur present, selenomethionine substitution is suggested, where the selenium emission lines could be used both as an indication of a hit and as an aid in phasing and structural reconstruction of the protein. International Union of Crystallography 2017-10-13 /pmc/articles/PMC5668863/ /pubmed/29123680 http://dx.doi.org/10.1107/S2052252517014154 Text en © H. Olof Jönsson et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Papers
Jönsson, H. Olof
Caleman, Carl
Andreasson, Jakob
Tîmneanu, Nicuşor
Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
title Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
title_full Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
title_fullStr Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
title_full_unstemmed Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
title_short Hit detection in serial femtosecond crystallography using X-ray spectroscopy of plasma emission
title_sort hit detection in serial femtosecond crystallography using x-ray spectroscopy of plasma emission
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5668863/
https://www.ncbi.nlm.nih.gov/pubmed/29123680
http://dx.doi.org/10.1107/S2052252517014154
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