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Calculated pKa values
| WT | R52A | |||||
| Glu46 | pCA | Arg52 | Glu46 | pCA | ||
| pKa | protein | 8.6 | 5.4 | 13.7 | 8.1 | 5.9 |
| water (reference) | 4.4 | 8.8* | 12.0 | 4.4 | 8.8* | |
| pKa shift (water → protein) | total | 4.2 | –3.4 | 1.7 | 3.7 | –2.9 |
| (i) protein van der Waals volume† | 8.1 | 4.7 | –4.7 | 8.0 | 4.4 | |
| (ii) atomic charge | –3.9 | –8.1 | 6.4 | –4.3 | –7.3 |
*See ref. 29.
†The protein van der Waals volume (i.e., the space obtained by merging the volumes of the van der Waals spheres of all protein atoms) that decreases the availability of solvation energy.
