Data for 'Simulation-guided engineering enables a functional switch in selinadiene synthase towards hydroxylation'

These datasets contaions raw data files for all the GC/GC-MS chromatograms of SdS_WT and mutants and pH optimisation studies for G305E (exported data in txt and excel format). Excel format (GCMS exported raw data) contains the plotted chromatograms which is added in the manuscript Supplimentary informtion. We also provide the Excel sheet containing the details of peak areas used for determination of product ratios for SdS_WT and mutants (SdS product ratio calculations). NMR spectroscopic data files for the characterisation of selin-7(11)-en-4-ol is provided in the folder "NMR raw files for selin-7(11)-en-4-ol". In order to access the raw NMR files, specialised software will be required such as TopSpin, Mnova etc.

The raw acquisition files from GCMS analysis is also provided for all the chromatograms generated in this study under folder name "GCMS exported raw data". These files will need specialist software such as Perkin-Elmer TurboMass to process to see the chromatograms and generate the mass spectrum of the identified products. GC analysis raw files for quantification of selin-7(11)-en-4-ol are provided under file name "GC analysis raw files" which will require specialised software such as Agilent GC ChemStation software to see the chromatograms.

Excel Spreadsheets (SdS kinetics) contating raw data generated from scitillation counter and used for determination of kinetic parameters (K_M, kcat) for wlid-type enzyme (SdSwt) as well as all the mutants. (further details described within the individual spreadsheets). A readme txt file is provided explaining the details of datasets included.

This data supports the article found at https://doi.org/10.1021/acscatal.4c02032