DatasetsS1-S7 for "Systematic identification of allosteric effectors in Escherichia coli metabolism"

Dataset S1 (separate file). A list of E. coli enzymes from central metabolism purified and analysed in this study. Given information includes the applied fitting function, which reactant ion traces were considered for analysis and buffer composition.

Dataset S2 (separate file). A list of all effectors and control conditions used in the study. Information includes formula, mass, supplier and CAS number for each metabolite.

Dataset S3 (separate file). Overview of all scores obtained from testing the impact of 79 potential effector metabolites on the activity of 20 central enzymes. For each enzyme-effector combination, mean, median, upper and lower quantile of the 2fold change in estimated activity change are given. Combinations considered hits are marked, and it is stated whether they are present in the Ecocyc and/or BRENDA database. The maximum chemical similarity of each effector to the enzyme's reactants is shown.

Dataset S4 (separate file). Scores obtained for validation experiments on a subset of four dehydrogenases tested via photometric assays.

Dataset S5 (separate file). Mapping of tested effector metabolites to pathways of central carbon metabolism, nucleotide synthesis, amino acid synthesis and redox metabolites.

Dataset S6 (separate file). Presence of metal and salt ions in commercially available metabolites tested as potential effectors in this study.

Dataset S7 (separate file). Maximum absolute intracellular metabolite concentrations of tested effectors reported across three individual studies testing E. coli growth in various conditions.