Data associated with the supplementary material (graphs, tables, figures, ...) of the article published in the journal 'ACS Catalysis', 2021, 11 (12). The data correspond to strategies for primer design, sequences of the utilized Unspecific Peroxygenases (UPOs), kinetic plots, Gas Chromatography (GC) parameters and original Gas Chromatography (GC) chromatograms, activities and selectivities of all tested variants, reaction conditions, calibration curves, and figures of docking studies and molecular Dynamics (MD) simulations