Concurrent linear deracemization of secondary benzylic alcohols via simultaneous photocatalysis and whole-cell biocatalysis (dataset)

The data for this study includes NMR, HPLC, UV-visible spectra, molecular docking coordinates, numerical simulations, and regression analyses. NMR data were collected using Bruker spectrometers and are provided as FID (free induction decay) files in Bruker format, which can be opened, visualised, and processed using suitable NMR processing software such as Bruker TopSpin or MestReNova software. UV-visible absorbance data were collected using standard instruments, and the resulting spectra are provided as comma-delimited CSV files, which can be opened and analysed using any standard graphing software (e.g. Microsoft Excel). The HPLC data were collected using standard instruments, and the resulting spectra are provided as PDF files. These PDFs can be opened and visualised using any standard PDF reader (e.g., Adobe Acrobat Reader). Molecular docking coordinates were calculated using AutoDock Vina 1.2.5. The coordinates of proteins are provided in PDB (Protein Data Bank) and derivative formats, while the coordinates of substrate inputs and outputs are provided in SDF and PDBQT formats, which can all be opened, visualised, and processed using suitable molecular graphics software such as PyMOL or UCSF Chimera software. Docking simulations were performed using the provided Unix shell scripts (.sh) in addition to AutoDock Vina and the required software packages as listed on its documentation. Numerical simulation and regression analysis data were generated using MATLAB and provided as comma-delimited CSV files, which can be opened and analysed using any standard graphing software (e.g. Microsoft Excel). Numerical simulations and regression analyses were performed using the MATLAB scripts (.m and .mlx) provided.