Table 1. Average Distances (Å) Calculated for the most Relevant Species (RS, TS1, I1, I2, TS2, and PS) along the Acylation-Deacylation Mechanism.

acylation
	FAST-PETase			PETase
distances	RS	TS1	I1	RS	TS1	I1
C2(PET)–Oγ(Ser160)	2.62 ± 0.06	1.44 ± 0.04	1.35 ± 0.03	2.67 ± 0.09	1.40 ± 0.04	1.35 ± 0.03
C2(PET)–O1(PET)	1.35 ± 0.03	1.86 ± 0.07	4.21 ± 0.08	1.35 ± 0.03	1.96 ± 0.06	4.6 ± 0.2
Oγ(Ser160)–Hγ(Ser160)	1.00 ± 0.03	2.01 ± 0.13	5.1 ± 0.2	0.99 ± 0.03	2.6 ± 0.2	5.3 ± 0.3
Nε(His237)–Hγ(Ser160)	1.87 ± 0.09	1.04 ± 0.03	5.4 ± 0.2	1.92 ± 0.14	1.21 ± 0.11	6.8 ± 0.6
Hγ(Ser160)–O1(PET)	3.3 ± 0.2	2.04 ± 0.14	0.97 ± 0.02	3.3 ± 0.2	1.34 ± 0.14	0.98 ± 0.03
Oδ1(Asp206)–Hδ(His237)	3.0 ± 1.2	2.2 ± 0.3	3.1 ± 0.6	2.2 ± 0.3	2.0 ± 0.2	2.8 ± 0.7
Oδ2(Asp206)–Hδ(His237)	3.0 ± 1.0	2.2 ± 0.3	2.4 ± 0.7	3.1 ± 0.3	2.8 ± 0.3	3.1 ± 0.6
H(Met161)–O2(PET)	2.2 ± 0.2	1.83 ± 0.10	2.0 ± 0.2	2.2 ± 0.2	1.89 ± 0.13	2.1 ± 0.2
H(Tyr87) −O2(PET)	1.87 ± 0.13	1.85 ± 0.11	2.1 ± 0.2	1.94 ± 0.14	1.83 ± 0.11	2.0 ± 0.2

deacylation
	FAST-PETase			PETase
distances	I2	TS2	PS	I2	TS2	PS
C2(PET) −Oγ(Ser160)	1.34 ± 0.03	1.49 ± 0.05	2.78 ± 0.05	1.34 ± 0.03	1.44 ± 0.04	2.55 ± 0.04
C2(PET) −Ow(water)	3.68 ± 0.05	1.49 ± 0.05	1.33 ± 0.03	3.67 ± 0.07	1.80 ± 0.05	1.34 ± 0.03
Ow(Water)–Hw(water)	0.97 ± 0.02	2.11 ± 0.13	2.7 ± 0.2	0.97 ± 0.03	1.93 ± 0.13	2.96 ± 0.17
Nε(His237)–Hw(Water)	4.65 ± 0.15	1.03 ± 0.03	1.96 ± 0.10	4.57 ± 0.14	1.04 ± 0.03	1.85 ± 0.09
Oγ(Ser160)–Hw(Water)	4.01 ± 0.11	2.32 ± 0.06	0.99 ± 0.03	4.06 ± 0.18	2.06 ± 0.11	0.99 ± 0.03
Oδ1(Asp206)–Hδ(His237)	3.6 ± 1.1	2.0 ± 0.3	2.4 ± 0.5	2.4 ± 0.5	1.9 ± 0.2	2.3 ± 0.4
Oδ2(Asp206)–Hδ(His237)	3.5 ± 1.1	2.7 ± 0.4	3.1 ± 0.5	3.3 ± 0.5	2.9 ± 0.5	3.4 ± 0.4
H(Met161)–O2(PET)	2.2 ± 0.3	1.9 ± 0.13	1.91 ± 0.13	1.97 ± 0.17	1.88 ± 0.15	2.05 ± 0.18
H(Tyr87) −O2(PET)	2.2 ± 0.3	1.9 ± 0.2	1.93 ± 0.15	1.95 ± 0.14	1.81 ± 0.11	1.88 ± 0.11