. Author manuscript; available in PMC: 2021 Feb 1.

Published in final edited form as: Proteins. 2019 Sep 6;88(2):260–264. doi: 10.1002/prot.25796

Table 1.

Calculated free energy (kcal/mol) for the catalytic reaction of the Cas9 HNH domain. The ∆G^‡_obs is the relevant experimental value.

			ΔG^‡,PT	ΔG^‡,NA	ΔG^‡	ΔG^‡_obs
water in 1^st shell	endo VII	wild type	2.75	20.4	23.02	21.48
	endo VII	H43N	17.47	26.05	41.12
		K848 far	27.49	20.73	48.22
	Cas9	K848 near/ionized	3.64	17.37	21.01	17.8
		K848 near/unionized	4.38	21.97	26.35
water in 2^ed shell	water		11.2	33	44.2
water in 2^ed shell	Cas9		3	13.8	16.8	17.8

Data for the active water in the first shell is from our previous study (see Ref. 10).