CYP116B5hd, a self-sufficient P450 cytochrome: A dataset of its electronic and geometrical properties

Antonino Famulari; Danilo Correddu; Giovanna Di Nardo; Gianfranco Gilardi; Mario Chiesa; Inés García-Rubio

doi:10.1016/j.dib.2022.108195

CYP116B5hd, a self-sufficient P450 cytochrome: A dataset of its electronic and geometrical properties

Data Brief. 2022 Apr 25:42:108195. doi: 10.1016/j.dib.2022.108195. eCollection 2022 Jun.

Authors

Antonino Famulari^{1

2}, Danilo Correddu³, Giovanna Di Nardo³, Gianfranco Gilardi³, Mario Chiesa², Inés García-Rubio^{1

4}

Affiliations

¹ Department of Condensed Matter Physics, Faculty of Sciences, University of Zaragoza, Calle Pedro Cerbuna 12, Zaragoza 50009, Spain.
² Department of Chemistry, University of Turin, Via Giuria 9, Torino 10125, Italy.
³ Department of Life Sciences and Systems Biology, University of Turin, Via Accademia Albertina, 13, Turin, 10123, Italy.
⁴ Centro Universitario de la Defensa, Carretera de Huesca s/n, Zaragoza 50090, Spain.

Abstract

This paper documents the dataset obtained from the Electron Paramagnetic Resonance (EPR) study of the electronic properties of a self-sufficient cytochrome P450, CYP116B5hd, which possesses an interesting catalytic activity for synthetic purposes. In fact, when isolated, its heme domain can act as a peroxygenase on different substrates of biotechnological interest. Raw data shown in Famulari et al. (2022) and supplementary data in raw and processed forms (figures) are documented and available in this paper. Additionally, simulations of the experimental data together with simulation scripts based for EasySpin, a widespread MATLAB toolbox for EPR spectral simulations, are provided. The procedure for g-value analysis based on a crystal-field theory is also detailed here, offering an interesting tool for comparison of Fe^III-heme P450 systems. Due to the catalytic interest of the protein, which has been recently discovered, and the correlation that has been reported between g-values and peroxidase function, both, CW-EPR and HYSCORE spectra and data set of the model CYPBM3hd are also provided. Finally, the materials and methods for enzyme production and purification, sample preparation and experimental and spectroscopic procedures a together with instrumental details are described in detail. The data files and simulation scripts can be found in: https://doi.org/10.5281/zenodo.6418626.

Keywords: Cytochromes P450; EPR; EPR simulations; Ferric hemeprotein; HYSCORE; Spin density.