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Fig. S1. CD spectra of DatA and DatA01.

Fig. S2. Comparison of the reaction energy profiles obtained from QM calculations.

Fig. S3. Comparison of the halide ion stabilization by the active site residues obtained from QM calculations.

Table S1. Geometries of enzyme–substrate complexes selected from MD snapshots as inputs for QM calculations.

Table S2. Activation energies (Ea) and enthalpies (ΔH) for the hydrolysis of various substrates calculated from the reaction profiles.

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