Data for: Truncated phytoglobin displays a catalase-like activity towards cyanamide

Editable data for the following manuscript

Title: ”Truncated phytoglobin displays a catalase-like activity towards cyanamide”
Authors: Cezara Zagrean-Tuza ([e-mail]), Augustin C. Mot ([e-mail]), Grigore Damian, Radu Silaghi-Dumitrescu ([e-mail]);
Affiliations: Department of Chemistry and Department of Physics, Babes-Bolyai University, Cluj-Napoca, Cluj, Romania.

1. Excel documents
1a. ABTS_pseudoperoxidase: data for Figure 4 and Figures S4 and S5 from the Supplementary material;
1b. EPR_data: resources of editable EPR spectra for Figure 3 and Figures S1, S8 and S9;
1c. Figure5_all_spectra: editable control UV-vis spectra;
1d: metAt3_CA_px_Figure2: editable UV-vis spectra;
1e: metAt3_CN+px2_FigureS7: editable UV-vis spectra;
1f: metAt3_px_CA_FigureS3: editable UV-vis spectra;

2. Docking files
The docking calculations were performed in Autodock. To visualize the results of the docking calculations, the .dlg file is opened in AutodockTools software. Subsequently, the .pdbqt file of the protein is loaded onto the same software and the determined binding sites, affinities and scoring can be explored.
Alternatively, the At3_NH2CN.pdbqt and Hb_NH2CN.pdbqt files can be loaded onto ChimeraX. Only the binding site described in the manuscript for each protein is available in this format.

3. DFT results
Two types of files are available in the DFT_calculations folder.
Spartan files (.spartan) for each cyanamide linkage isomer and spin state are available and can be loaded only onto the Spartan software (on virtually any version).
Gaussian files (.log, they appear as ”Text Document”) showing calculations that evaluate the hydrogen bonding of cyanamide (low spin adduct) with the aminoacids in the binding site are available. These can be opened in GaussView to examine the structure itself or directly in any .txt reader.