Table S5.
Computed pKa values of selected ionizable residues in the Michaelis complex of XynII constructed from the E177Q-xylohexaose co-crystal structure (PDB ID code 4hk8)
| Residue | Glu177 downward | Glu177 downward | Glu177 upward | Glu177 upward |
| εint = 10 | εint = 4 | εint = 10 | εint = 4 | |
| Asp20 | 3.3 | 3.7 | 3.3 | 3.8 |
| Asp111 | 0.7 | 0.8 | <0.0 | <0.0 |
| Asp116 | 0.5 | <0.0 | 0.2 | <0.0 |
| Asp170 | 3.0 | 2.6 | 3.1 | 2.8 |
| Glu86 | 2.2 | 1.0 | 2.6 | 2.0 |
| Glu91 | <0.0 | <0.0 | 1.5 | 2.9 |
| Glu107 | 3.0 | 2.6 | 3.0 | 2.5 |
| Glu177 | 8.5 | >12.0 | 7.8 | >12.0 |
| His22 | 7.6 | 8.4 | 7.7 | 8.5 |
| His144 | 6.2 | 5.5 | 6.3 | 5.6 |
| His155 | 5.2 | <0.0 | 5.1 | <0.0 |
Q177 was mutated back to the native E177 and was oriented in either a downward or upward conformation.