Precision molecular editing: predicting substrate scope and regiochemistry for CHEESY1, a flavin dependent halogenase (dataset)

This dataset comprises six folders of supporting data:

Computational Data: Contains molecular modeling results, including receptor docking preparations (ADF), protein structure predictions (AlphaFold3), 3D visualisations of CHEESY1 mutants, docking results for two binding pockets, tunnel models, and a phylogenetic tree. All structural data can be visualized using PyMOL, while the phylogenetic tree requires the CLC Workbench.

Gene Sequence: Provides the synthetic gene string of CHEESY1, which was codon-optimised for heterologous expression in E. coli.

LC-MS Data: Includes all raw data from assays of CHEESY1 against seven different substrates.

NMR Data: Contains the raw NMR data and MNova files for all products, named according to their designations in the manuscript.

Thermal shift assay and thermal stability test: Includes the raw data files (e.g., .xlsx).

UPLC: Comprises the raw project files, which can be viewed using Waters Empower software.