. 2015 Sep 21;112(40):12384–12389. doi: 10.1073/pnas.1504986112

Table S3.

Computed pK_a values of ionizable residues in apo-XynII and its Michaelis complex containing xylohexaose substrate

	Glu177 in downward conformation		Glu177 in upward conformation				Glu177 in downward conformation		Glu177 in upward conformation
Residue	pD4.8	pD4.8	pD6.2	pD6.2	ΔpK_a^I	ΔpK_a^I	Michaelis complex	Michaelis complex	Michaelis complex	Michaelis complex	ΔpK_a^II	ΔpK_a^II
	ε_int = 10	ε_int = 4	ε_int = 10	ε_int = 4	ε_int = 10	ε_int = 4	ε_int = 10	ε_int = 4	ε_int = 10	ε_int = 4	ε_int = 10	ε_int = 4
Glu86	3.5	2.9	3.9	3.7	−0.4	−0.8	2.2	1.0	2.6	2.0	−0.4	−1.0
Glu177	6.0	8.3	5.3	5.9	+0.7	+2.4	8.5	>12.0	7.8	>12.0	+0.7	N/A

ΔpK_a^I is the difference in pK_a values between the structures with Glu177 in the upward (pD6.2) and downward (pD4.8) conformations. ΔpK_a^II is the difference in pK_a values in the Michaelis complexes with Glu177 in the downward or upward conformations.