Table 2.
Protonation status of Asp/Glu residues of interest
| Protein | Residue | C-O1 (Å)a | C-O2 (Å)a | Δ(C-O)/<ESU>b | Status |
|---|---|---|---|---|---|
| wtDJ-1 | Glu15 | 1.256(13) | 1.273(13) | 1.31 | Deprotonated |
| wtDJ-1 | Asp24 | 1.220(13) | 1.290(12) | 5.39 | Protonated |
| E15Q DJ-1 | Asp24 | 1.270(14) | 1.289(13) | 1.46 | Deprotonated |
| D24N DJ-1 | Glu15 | 1.236(13) | 1.262(13) | 2.00 | Deprotonated |
| YajL | Glu14 (mol. A; mol. B) | 1.229(13); 1.232(11) | 1.292(14); 1.333(12) | 4.50; 8.42 | Protonated |
| YajL | Asp23 (mol. A; mol. B) | 1.239(12); 1.226(12) | 1.278(12); 1.289(13) | 3.25; 4.85 | Protonated |
a
ESUs are given in parenthetical error notation for each bond length
b
The ratio of the absolute value of the difference between C-O1 and C-O2 to the averaged ESUs on these bonds determined by inversion of the full least squares matrix. This value is analogous to an unsigned Z score, except the average ESU is used instead of a single population σ.