Table 1.

ΔG (kcal/mol) against initial proton transfers in acylation and deacylation of WT OtCE15A and OtCE15A–D356A, –E290A, and –R268A variants with the MeGlcA substrate using units of SHE, SHD, and SHED, respectively.

	WT-SHE	WT-SHD	WT-SHED	D356A-SHE	E290A-SHD	R268A-SHED
Acylation	10.0 ± 1.1	19.1 ± 1.7	6.8 ± 0.6	9.3 ± 0.3	19.2 ± 1.7	9.6 ± 0.8
Deacylation	14.4 ± 0.3	29.8 ± 1.5	7.5 ± 0.7	18.4 ± 0.4	32.0 ± 0.7	>110

The given error is the standard error inferred from three independent runs (see Figs. 2, 4 and 5). Source data are provided as a Source Data file (see individual figures)^*.

^*QM area of WT/D356A-SHE and WT/E290A-SHD includes one acidic residue, i.e., Glu290 and Asp356, respectively (total charge: −1), while SHED consists of two acidic residues—Glu290 and Asp356 (total charge: −2). The QM atoms for WT/D356A-SHE, WT/E290A-SHD, and SHED are 48, 48, and 54 in acylation, and 45, 45, and 51 in deacylation, respectively.