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  • Gopakumar, Geethanjali,1992-Uppsala universitet,Kemisk och biomolekylär fysik (author)

X-ray Induced Fragmentation of Protonated Cystine

  • BookEnglish

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  • LIBRIS-ID:oai:DiVA.org:uu-451069
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-451069URI

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  • Language:English
  • Summary in:English

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  • Subject category:vet swepub-contenttype
  • Subject category:ovr swepub-publicationtype

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  • Protein structure determination using high-intensity X-ray sources induces damage in the protein. Disulfide bridges, formed between two cysteine amino acid residues stabilize the protein structure. Owing to the higher absorption cross-section of sulfur for X-ray photons, and a large number of electrons released from sulfur atoms, these disulfide bridges are hot spots for a higher level of noise in structural studies. But it is yet to be understood how exactly the damage occurs through the interaction of the disulfide bridges with photons. Here we study the fragmentation of protonated cystine in the gas phase, which is the dimer of cysteine, by irradiation with X-rays across the sulfur L-edge using an electrospray ionization source (ESI) in combination with an ion trap. This is complemented with the calculation of the sulfur NEXAFS spectrum on the level of Restricted Open-Shell Configuration Interaction (ROCIS) and Density Functional Theory (DFT) calculations for molecular orbital visualization as well as Molecular Dynamics (MD) simulations for the fragmentation of triply charged cystine ions. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons by combining the experiments and simulations. The disulfide bridge breaks for resonant excitation at lower energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments formed subsequently break into smaller fragments. 

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  • Svensson, Pamela H.W.Uppsala universitet,Kemisk och biomolekylär fysik(Swepub:uu)pamsv753 (author)
  • Grånäs, Oscar,1979-Uppsala universitet,Materialteori(Swepub:uu)oscgr787 (author)
  • Brena, BarbaraUppsala universitet,Materialteori(Swepub:uu)bbr15304 (author)
  • Schwob, LDeutsches Elektronen-Synchrotron DESY, Notkestrasse 85, DE-22607 Hamburg, Germany (author)
  • Unger, IsaakUppsala universitet,Kemisk och biomolekylär fysik(Swepub:uu)isaun416 (author)
  • Saak, Clara-MagdalenaUppsala universitet,Kemisk och biomolekylär fysik(Swepub:uu)clasa754 (author)
  • Timm, MAbteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, DE-12489 Berlin, Germany; nstitut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstrasse 36, DE-10623 Berlin, Germany (author)
  • Bülow, CAbteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, DE-12489 Berlin, Germany; Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Strasse 3, DE-79104 Freiburg, Germany (author)
  • Kubin, MAbteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, DE-12489 Berlin, Germany (author)
  • Zamudio-Bayer, VAbteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, DE-12489 Berlin, Germany (author)
  • Lau, J-TAbteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, DE-12489 Berlin, Germany; Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Strasse 3, DE-79104 Freiburg, Germany (author)
  • von Issendorff, BPhysikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Strasse 3, DE-79104 Freiburg, Germany (author)
  • Abid, Abdul RahmanUppsala universitet,Kemisk och biomolekylär fysik,Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, P. O. Box 3000, Finland(Swepub:uu)abdab106 (author)
  • Lindblad, AndreasUppsala universitet,Institutionen för fysik och astronomi(Swepub:uu)anlin087 (author)
  • Danielsson, EUppsala universitet,Institutionen för fysik och astronomi (author)
  • Koerfer, EUppsala universitet,Institutionen för fysik och astronomi (author)
  • Caleman, CarlUppsala universitet,Kemisk och biomolekylär fysik,Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, DE-22607 Hamburg, Germany(Swepub:uu)cajca839 (author)
  • Björneholm, OlleUppsala universitet,Kemisk och biomolekylär fysik(Swepub:uu)ollebjor (author)
  • Lindblad, Rebecka,Dr,1984-Uppsala universitet,Oorganisk kemi,Department of Physics, Lund University, Box 118, SE-22100 Lund, Sweden; Abteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, DE-12489 Berlin, Germany(Swepub:uu)rebsc244 (author)
  • Uppsala universitetKemisk och biomolekylär fysik (creator_code:org_t)

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