title: Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse.
abstract: Current hard X-ray free-electron laser (XFEL) sources can deliver doses to biological macromolecules well exceeding 1 GGy, in timescales of a few tens of femtoseconds. During the pulse, photoionization can reach the point of saturation in which certain atomic species in the sample lose most of their electrons. This electronic radiation damage causes the atomic scattering factors to change, affecting, in particular, the heavy atoms, due to their higher photoabsorption cross sections. Here, it is shown that experimental serial femtosecond crystallography data collected with an extremely bright XFEL source exhibit a reduction of the effective scattering power of the sulfur atoms in a native protein. Quantitative methods are developed to retrieve information on the effective ionization of the damaged atomic species from experimental data, and the implications of utilizing new phasing methods which can take advantage of this localized radiation damage are discussed.
authors.forename: L
authors.initials: L
authors.lastname: Galli
authors.forename: S-K
authors.initials: SK
authors.lastname: Son
authors.affiliation: Joint Laboratory for Structural Biology of Infection and Inflammation, Institute of Biochemistry and Molecular Biology, University of Hamburg and Institute of Biochemistry, University of Luebeck at DESY, 22607 Hamburg, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Klinge
authors.affiliation: Photon Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Bajt
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: A
authors.initials: A
authors.lastname: Barty
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: R
authors.initials: R
authors.lastname: Bean
authors.affiliation: Department of Chemistry, Institute of Biochemistry and Molecular Biology, University of Hamburg at DESY, 22607 Hamburg, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Betzel
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: K R
authors.initials: KR
authors.lastname: Beyerlein
authors.forename: C
authors.initials: C
authors.lastname: Caleman
authors.affiliation: Department of Biomolecular Mechanisms, Max Planck-Institute for Medical Research , Jahnstrasse 29, 69120 Heidelberg, Germany.
authors.forename: R B
authors.initials: RB
authors.lastname: Doak
authors.affiliation: Interfaculty Institute of Biochemistry, University of Tübingen , 72076 Tübingen, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Duszenko
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: H
authors.initials: H
authors.lastname: Fleckenstein
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Gati
authors.affiliation: Department of Physics and Astronomy, Brigham Young University , Provo, Utah 84602, USA.
authors.forename: B
authors.initials: B
authors.lastname: Hunt
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: R A
authors.initials: RA
authors.lastname: Kirian
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Liang
authors.affiliation: EMBL , Grenoble Outstation, Rue Jules Horowitz 6, Grenoble 38042, France.
authors.forename: M H
authors.initials: MH
authors.lastname: Nanao
authors.affiliation: Department of Biomolecular Mechanisms, Max Planck-Institute for Medical Research , Jahnstrasse 29, 69120 Heidelberg, Germany.
authors.forename: K
authors.initials: K
authors.lastname: Nass
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: D
authors.initials: D
authors.lastname: Oberthür
authors.affiliation: Joint Laboratory for Structural Biology of Infection and Inflammation, Institute of Biochemistry and Molecular Biology, University of Hamburg and Institute of Biochemistry, University of Luebeck at DESY, 22607 Hamburg, Germany.
authors.forename: L
authors.initials: L
authors.lastname: Redecke
authors.affiliation: Department of Biomolecular Mechanisms, Max Planck-Institute for Medical Research , Jahnstrasse 29, 69120 Heidelberg, Germany.
authors.forename: R
authors.initials: R
authors.lastname: Shoeman
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Stellato
authors.forename: C H
authors.initials: CH
authors.lastname: Yoon
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: T A
authors.initials: TA
authors.lastname: White
authors.affiliation: Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY , Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: O
authors.initials: O
authors.lastname: Yefanov
authors.affiliation: Department of Physics, Arizona State University , Tempe, Arizona 85287-1504, USA.
authors.forename: J
authors.initials: J
authors.lastname: Spence
authors.forename: H N
authors.initials: HN
authors.lastname: Chapman