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Symmetry Breaking under Vectorial Perturbations in Macromolecular X-ray Crystallography

Wang HK, Greisman JB, Dalton KM, Hewitt RA, White KI, Hekstra DR

2026

Abstract

Proteins are molecular machines whose dynamics govern their function. Using time-resolved crystallography, the basis of protein mechanics can be uncovered by physical perturbation on protein crystals. Perturbations are often vector fields that, in crystals, break symmetry. Lacking existing tools for analyzing symmetry breaking, we built open-source software to do so. We applied this method to three time-resolved crystallography experiments and analyzed the effect of vectorial perturbations on macromolecular crystal structure. We demonstrate that our method can handle symmetry reduction in all 65 Sohncke space groups.

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