131565 20240212142201.0 doi 10.1016/j.dib.2022.108195 sideral 128730 ART-2022-128730 eng Famulari, A. Universidad de Zaragoza (orcid)0000-0002-5431-2371 CYP116B5hd, a self-sufficient P450 cytochrome: A dataset of its electronic and geometrical properties 2022 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 FeIII-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 © 2022 Access copy available to the general public Unrestricted info:eu-repo/grantAgreement/ES/DGA/E35-20R info:eu-repo/grantAgreement/EC/H2020/813209/EU/Paramagnetic Species in Catalysis Research. A Unified Approach Towards Heterogeneous, Homogeneous and Enzyme Catalysis/PARACAT This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 813209-PARACAT info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 0.258 2022 Multidisciplinary 2022 Q2 Education 2022 Q3 2.6 2022 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Correddu, D. Nardo, G.D. Gilardi, G. Chiesa, M. García-Rubio, I. Universidad de Zaragoza (orcid)0000-0002-1827-1250 2003 395 Universidad de Zaragoza Dpto. Física Materia Condensa. Área Física Materia Condensada 42 (2022), 108195 [10 pp.] Data brief Data in Brief 2352-3409 995099 http://zaguan.unizar.es/record/131565/files/texto_completo.pdf Versión publicada 1312203 http://zaguan.unizar.es/record/131565/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:131565 articulos driver 2024-02-12-13:56:27 ARTICLE