Table 3.
Refinement statistics and characteristics of the refined atomic models
| Crystal Type | Wild-type | S112C | S112C+HOPDA | S112Canaerobic |
|---|---|---|---|---|
| Model Content | ||||
| Protein residues | 568 | 568 | 568 | 568 |
| Substrate (HOPDA) | 0 | 0 | 1 | 0 |
| Glycerol molecules | 1 | 3 | 3 | 1 |
| Ethanol molecules | 3 | 9 | 6 | 1 |
| Sulfate molecules | 4 | 2 | 1 | 3 |
| Water molecules | 469 | 404 | 338 | 336 |
| Refinement statistics | ||||
| Resolution range (Å) | 50−1.6 | 50−1.6 | 50−1.6 | 50−1.97 |
| R, Rfree (%) | 20.8, 22.5 | 20.3, 21.4 | 20.8, 22.5 | 19.7, 22.5 |
| Last Shell R, Rfree (%) | 28.8, 34.7 | 26.4, 29.4 | 27.9, 29.1 | 25.9, 25.5 |
| Average B-factors (Å2) | ||||
| Protein atomsa | A 16.0 | A 17.4 | A 21.2 | A 26.1 |
| B 37.1 | B 34.8 | B 42.9 | B 46.2 | |
| Water atoms | 32.2 | 32.4 | 35.3 | 40.4 |
| All atoms | 27.1 | 26.5 | 32.3 | 36.5 |
| rmsdb from restraints | ||||
| Bond lengths (Å) | 0.0048 | 0.0049 | 0.0048 | 0.0054 |
| Bond angles (°) | 1.16 | 1.17 | 1.16 | 1.15 |
a
The labels A and B identify atoms from crystallographically independent monomers.
b
Root-mean-square deviation.