Radiation damage in serial femtosecond crystallography studied in hemoglobin

Galchenkova, M.; Dawod, I.; Cardoch, S.; Sprenger, J.; Oberthür, D.; Awel, S.; De Santis, E.; Grånäs, O.; Knoska, J.; Metz, M.; Passmore, S.; Pena, G.; Sarrou, I.; Wiedorn, M.; Timneanu, N.; Chapman, H.; Yefanov, O.; Caleman, C.

doi:10.1107/S2059798326008569

Figure 5
Root-mean-square displacements (r.m.s.d.s) of the heme group at different fluence values with (a) 3 fs and (b) 10 fs assumed pulse duration. The dashed lines outline the assumed pulse profile. The r.m.s.d.s correspond to an average over multiple trajectories with different starting velocities. (c) Pulse-weighted r.m.s.d.s as a function of incident fluence for the two pulse durations. (d, e) Illustration of how heme atoms are displaced at different snapshots across the simulation replicas. The iron ion in the center is colored green. The value of 8.9 × 10³ J cm⁻² corresponds to 3.0 × 10¹⁸ W cm⁻² for a 3 fs pulse and 8.9 × 10¹⁷ W cm⁻² for a 10 fs pulse.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 82| Part 10| October 2026| Pages 1169-1180

https://doi.org/10.1107/S2059798326008569

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