Journal
DATA IN BRIEF
Volume 42, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.dib.2022.108195
Keywords
Cytochromes P450; EPR; EPR simulations; Ferric hemeprotein; Spin density; HYSCORE
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Funding
- European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant [813209]
- Government of Aragon-FEDER [E35_20R]
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This paper documents a dataset obtained from an Electron Paramagnetic Resonance (EPR) study on the electronic properties of a self-sufficient cytochrome P450, CYP116B5hd, which has potential catalytic activity for synthetic purposes. The paper provides raw data, supplementary data, simulation scripts, and detailed descriptions of experimental procedures and instrumental details.
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 (C) 2022 The Authors. Published by Elsevier Inc.
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