Heme Spin Distribution in the Substrate-Free and Inhibited Novel CYP116B5hd: A Multifrequency HYSCORE Study

§ Data type: Experimental spectroscopic measurements, computer simulations. § Files are with filename extensions: .DSC, .DAT, .m § Information on origin of the data: o EPR spectroscopic measurements with filename extensions .DSC, .DTA and .txt. o EPR spectroscopic simulation based on Easyspin with filename extension .m. § CW and Pulse X-band experiments were performed on a Bruker ELEXSYS E580 X-band spectrometer (microwave frequency 9.68 GHz) equipped with a cylindrical dielectric cavity and a helium gas-flow cryostat from Oxford Inc. Q-band Pulse EPR experiments were performed on a Bruker ELEXSYS E580 spectrometer (microwave frequency 34 GHz) equipped with a continuous helium flow cryostat from Oxford Inc. The magnetic field was measured by means of a Bruker ER035M NMR gaussmeter. ENDOR experiments were carried out with a Bruker ESP 380E spectrometer (X-band) equipped with an EN 4118X-MD4 Bruker resonator. § If the dataset includes multiple files that relate to each other: o Files in PARACAT_WP5_20240112_CW folder includes X-band CW-EPR spectroscopic measurements, original data are in .DTA and .DSC formats. o Files in PARACAT_WP5_20240112_EDFS folder includes echo detected field sweep (EDFS) spectroscopic measurements, original data are in .DTA and .DSC formats. o Files in PARACAT_WP5_20240112_HYSCORE folder includes HYSCORE spectroscopic 2D measurements, original data are in .DTA and .DSC formats. o Files in PARACAT_WP5_20240112_ENDOR folder includes ENDOR spectroscopic measurements, original data are in .txt format. o Files in PARACAT_WP5_20240112_MATLAB folder includes computer simulations/analyses of the EPR measurements, data are in .m format. § Information on: o Specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave-EPR, HYSCORE – HYperfine Sublevel CORrelation, ENDOR - Electron Nuclear DOuble Resonance, CYP450 – Cytochrome P450. o Definitions of variables: Magnetic field, Temperature. o Units of measurement: Gauss (G), milliTesla (mT), Kelvin (K). Version of data (in format “V1”, “V2”, etc.): Keywords EPR spectroscopy; CYP450; HYSCORE; peroxygenase; hyperfine interactions; low-spin hemeprotein; multifrequency EPR; quadrupole interaction; imidazole binding; Language: English Additional notes: § Files with extension .m are MATLAB input files. Matlab license can be acquired at the link https://it.mathworks.com/downloads/web_downloads/