Table I.
Data Collection and Refinement Statistics
| Dataset | 2EH | HT | DMP | SBT |
|---|---|---|---|---|
| PDB code | 3kfh | 3kfg | 3kfi | 3kff |
| Data collection | ||||
| Wavelength (Å) | 0.90 | 0.90 | 1.54 | 0.90 |
| Resolution (Å) | 25–1.02 | 25–1.43 | 50–1.42 | 25–0.96 |
| Highest Shell (Å) | 1.06–1.02 | 1.48–1.43 | 1.47–1.42 | 0.99–0.96 |
| Cell edges (P212121) (Å) | 47.8, 54.1, 61.4 | 47.7, 53.8, 61.0 | 47.8, 53.4, 61.5 | 47.6, 53.7, 61.2 |
| Mosaicity | 0.49 | 1.20 | 1.20 | 0.56 |
| Total observations | 476,188 | 100,588 | 85,540 | 439,458 |
| Unique observations | 75,259 | 28,552 | 29,102 | 92,249 |
| Redundancy | 6.4 | 3.5 | 2.9 | 4.8 |
| Completeness (%) | 92.0 (47.3) | 96.0 (91.9) | 95.1 (83.2) | 95.7 (73.0) |
| Rmerge | 0.070 (0.303) | 0.099 (0.299) | 0.054 (0.277) | 0.068 (0.302) |
| I/σ | 19.9 (2.2) | 10.4 (2.4) | 16.3 (2.4) | 16.9 (2.4) |
| Wilson B | 8.2 | 16.6 | 20.6 | 5.9 |
| Refinement | ||||
| Program | Shelxl | Refmac5 | Refmac5 | Shelxl |
| Rwork (%) | 13.0 | 16.3 | 14.8 | 13.6 |
| Rfree (%) | 16.2 | 20.3 | 18.1 | 16.4 |
| RMSD bonds (Å) | 0.016 | 0.019 | 0.015 | 0.014 |
| RMSD angles (Å) | 2.30 | 1.80 | 1.51 | 2.10 |
| Ramachandran most favored (%) | 91.5 | 91.5 | 92.3 | 90.8 |
| Allowed (%) | 7.7 | 7.7 | 7.0 | 8.5 |
| No. protein atoms | 1354 | 1312 | 1275 | 1348 |
| No. alt. sidechain atoms | 94 | 58 | 27 | 94 |
| No. alt. mainchain atoms | 12 | 6 | 0 | 6 |
| No. H2O atoms | 270 | 252 | 232 | 344 |
| No. Cl− atoms | 1 | 2 | 2 | 1 |
| No. Ligand atoms | 9 | 17 | 8 | 18 |
| Bav protein (Å2) | 14.7 | 20.1 | 24.8 | 11.3 |
| Bav Solvent (Å2) | 28.2 | 35.6 | 38.2 | 24.8 |
| Bav Ligand (Å2) | 22.0 | 21.0 | 22.8 | 17.6 |
| Modeled ligand | 2EH | HT and HEH | DMP | R-SBT and S-SBT |
2EH, MUP-IV with bound 2-ethylhexanol; HT, MUP-IV soaked with 2-heptanone; DMP, MUP-IV with bound 2,5-dimethylpyrazine; SBT, MUP-IV with bound 2-sec-butyl-4,5-dihydrothiazole. Numbers in parentheses are values for the highest resolution shell.
As previously observed, Y97 occurs near a hairpin turn, falling into a disallowed region of the Ramachandran plot.24