Imaging aerosolized viruses with an X-ray free-electron laser using single-particle rotational invariants

Tim B. Berberich; Johan Bielecki; Jonas A. Sellberg; Benedikt J. Daurer; Carl Nettelblad; Paul Lourdu Xavier; Ivan A. Vartanyants; Garth J. Williams; Luca Gelisio; Richard Bean; Serguei L. Molodtsov; Petra Fromme; Andrew Aquila; Adrian P. Mancuso; Ruslan P. Kurta

arXiv · 2606.23396

Imaging aerosolized viruses with an X-ray free-electron laser using single-particle rotational invariants

Tim B. Berberich·Johan Bielecki·Jonas A. Sellberg·Benedikt J. Daurer·Carl Nettelblad·Paul Lourdu Xavier·Ivan A. Vartanyants·Garth J. Williams·Luca Gelisio·Richard Bean·Serguei L. Molodtsov·Petra Fromme·Andrew Aquila·Adrian P. Mancuso·Ruslan P. Kurta

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Abstract

X-ray free-electron lasers (XFELs) enable diffraction-before-destruction measurements of individual nanosized bioparticles, making it possible to study the structure and dynamics of non-crystalline targets under near-biologically relevant conditions. In this work, we employ rotational invariants for model-guided and ab initio three-dimensional (3D) structure determination of aerosolized bacteriophages PR772 measured with an XFEL. The rotational invariants derived from diffraction patterns collected during multiple independent XFEL experiments facilitate the characterization of similarities and structural variations within the measured ensembles of PR772 particles. Despite modest experimental resolution, we can identify various structural features of the viruses, including the asymmetric nature of capsid distortions from the perfect icosahedral shape, density variations in the encapsulated content, and an extension at one of the capsid vertices. Rotational invariants combine structural sensitivity with applicability to forward-scattering modeling and inverse problem solving, making them powerful tools for probing the structure and temporal evolution of nano- and bioparticles using an XFEL, particularly enhancing the fidelity of structural analysis at limited experimental resolution.

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Tim B. Berberich, Johan Bielecki, Jonas A. Sellberg, Benedikt J. Daurer, Carl Nettelblad, Paul Lourdu Xavier, Ivan A. Vartanyants, Garth J. Williams, Luca Gelisio, Richard Bean, Serguei L. Molodtsov, Petra Fromme, Andrew Aquila, Adrian P. Mancuso, Ruslan P. Kurta. 2026-06-22. Imaging aerosolized viruses with an X-ray free-electron laser using single-particle rotational invariants. https://arxiv.org/abs/2606.23396

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