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  • Mandl, ThomasUppsala universitet,Molekyl- och kondenserade materiens fysik,University of Applied Sciences Technikum Wien, Höchstädtplatz 6, A-1200 Wien, Austria (author)

Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers

  • Article/chapterEnglish2020

Publisher, publication year, extent ...

  • 2020-06-17
  • American Chemical Society (ACS),2020
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:uu-416668
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-416668URI
  • https://doi.org/10.1021/acs.jpclett.0c01144DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • One of the challenges facing single particle imaging with ultrafast X-ray pulses is the structural heterogeneity of the sample to be imaged. For the method to succeed with weakly scattering samples, the diffracted images from a large number of individual proteins need to be averaged. The more the individual proteins differ in structure, the lower the achievable resolution in the final reconstructed image. We use molecular dynamics to simulate two globular proteins in vacuum, fully desolvated as well as with two different solvation layers, at various temperatures. We calculate the diffraction patterns based on the simulations and evaluate the noise in the averaged patterns arising from the structural differences and the surrounding water. Our simulations show that the presence of a minimal water coverage with an average 3 Å thickness will stabilize the protein, reducing the noise associated with structural heterogeneity, whereas additional water will generate more background noise.

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  • Östlin, ChristoferUppsala universitet,Molekyl- och kondenserade materiens fysik(Swepub:uu)chros789 (author)
  • Dawod, Ibrahim E.Uppsala universitet,Molekyl- och kondenserade materiens fysik,European XFEL GmbH, Holzkoppel 4, DE-22869 Schenefeld, Germany(Swepub:uu)ibrel100 (author)
  • Brodmerkel, Maxim N.Uppsala universitet,Biokemi(Swepub:uu)maxbr578 (author)
  • Marklund, Erik,Teknologie doktor,1979-Uppsala universitet,Biokemi,Erik Marklund(Swepub:uu)ermar499 (author)
  • Martin, Andrew V. (author)
  • Timneanu, NicusorUppsala universitet,Molekyl- och kondenserade materiens fysik(Swepub:uu)nti19847 (author)
  • Caleman, CarlUppsala universitet,Molekyl- och kondenserade materiens fysik,Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron, Notkestraße 85, DE-22607 Hamburg, Germany(Swepub:uu)cajca839 (author)
  • Uppsala universitetMolekyl- och kondenserade materiens fysik (creator_code:org_t)

Related titles

  • In:The Journal of Physical Chemistry Letters: American Chemical Society (ACS)11:15, s. 6077-60831948-7185

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