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Heavy‐element damage seeding in proteins under XFEL illumination.

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Title: Heavy‐element damage seeding in proteins under XFEL illumination.
Authors: Passmore, Spencer K.1,2 (AUTHOR) spencerpassmore@swin.edu.au, Sanders, Alaric L.1,3 (AUTHOR), Martin, Andrew V.4 (AUTHOR), Quiney, Harry M.1 (AUTHOR) quiney@unimelb.edu.au
Source: Journal of Synchrotron Radiation. Sep2025, Vol. 32 Issue 5, p1124-1142. 19p.
Subjects: Heavy elements, Ionization (Atomic physics), Photoelectrons, Radiation damage, Electron emission, Free electron lasers, Biomacromolecules
Abstract: Serial femtosecond X‐ray crystallography (SFX) captures the structure and dynamics of biological macromolecules at high spatial and temporal resolutions. The ultrashort pulse produced by an X‐ray free‐electron laser (XFEL) 'outruns' much of the radiation damage that impairs conventional crystallography. However, the rapid onset of 'electronic damage' due to ionization limits this benefit. Here, we distinguish the influence of different atomic species on the ionization of protein crystals by employing a plasma code that tracks the unbound electrons as a continuous energy distribution. The simulations show that trace quantities of heavy atoms (Z > 10) contribute a substantial proportion of global radiation damage by rapidly seeding electron ionization cascades. In a typical protein crystal, sulfur atoms and solvated salts induce a substantial fraction of light‐atom ionization. In further modeling of various targets, global ionization peaks at photon energies roughly 2 keV above inner‐shell absorption edges, where sub‐2 keV photoelectrons ejected from these shells initiate ionization cascades that are briefer than the XFEL pulse. These results indicate that relatively small quantities of heavy elements can substantially affect global radiation damage in XFEL experiments. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Heavy‐element damage seeding in proteins under XFEL illumination.
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  Data: <searchLink fieldCode="AR" term="%22Passmore%2C+Spencer+K%2E%22">Passmore, Spencer K.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> spencerpassmore@swin.edu.au</i><br /><searchLink fieldCode="AR" term="%22Sanders%2C+Alaric+L%2E%22">Sanders, Alaric L.</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Martin%2C+Andrew+V%2E%22">Martin, Andrew V.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Quiney%2C+Harry+M%2E%22">Quiney, Harry M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> quiney@unimelb.edu.au</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Synchrotron+Radiation%22">Journal of Synchrotron Radiation</searchLink>. Sep2025, Vol. 32 Issue 5, p1124-1142. 19p.
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  Data: <searchLink fieldCode="DE" term="%22Heavy+elements%22">Heavy elements</searchLink><br /><searchLink fieldCode="DE" term="%22Ionization+%28Atomic+physics%29%22">Ionization (Atomic physics)</searchLink><br /><searchLink fieldCode="DE" term="%22Photoelectrons%22">Photoelectrons</searchLink><br /><searchLink fieldCode="DE" term="%22Radiation+damage%22">Radiation damage</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+emission%22">Electron emission</searchLink><br /><searchLink fieldCode="DE" term="%22Free+electron+lasers%22">Free electron lasers</searchLink><br /><searchLink fieldCode="DE" term="%22Biomacromolecules%22">Biomacromolecules</searchLink>
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  Data: Serial femtosecond X‐ray crystallography (SFX) captures the structure and dynamics of biological macromolecules at high spatial and temporal resolutions. The ultrashort pulse produced by an X‐ray free‐electron laser (XFEL) 'outruns' much of the radiation damage that impairs conventional crystallography. However, the rapid onset of 'electronic damage' due to ionization limits this benefit. Here, we distinguish the influence of different atomic species on the ionization of protein crystals by employing a plasma code that tracks the unbound electrons as a continuous energy distribution. The simulations show that trace quantities of heavy atoms (Z > 10) contribute a substantial proportion of global radiation damage by rapidly seeding electron ionization cascades. In a typical protein crystal, sulfur atoms and solvated salts induce a substantial fraction of light‐atom ionization. In further modeling of various targets, global ionization peaks at photon energies roughly 2 keV above inner‐shell absorption edges, where sub‐2 keV photoelectrons ejected from these shells initiate ionization cascades that are briefer than the XFEL pulse. These results indicate that relatively small quantities of heavy elements can substantially affect global radiation damage in XFEL experiments. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1107/S1600577525005934
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        Text: English
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        PageCount: 19
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        Type: general
      – SubjectFull: Ionization (Atomic physics)
        Type: general
      – SubjectFull: Photoelectrons
        Type: general
      – SubjectFull: Radiation damage
        Type: general
      – SubjectFull: Electron emission
        Type: general
      – SubjectFull: Free electron lasers
        Type: general
      – SubjectFull: Biomacromolecules
        Type: general
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      – TitleFull: Heavy‐element damage seeding in proteins under XFEL illumination.
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            NameFull: Sanders, Alaric L.
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            – D: 01
              M: 09
              Text: Sep2025
              Type: published
              Y: 2025
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