TABLE 1.
Statistics for data collection and refinement
Ramachandran statistics indicate the percentage of residues in the most favored, additionally allowed, generously allowed, and disallowed regions of the Ramachandran diagram as defined by the program PROCHECK (31).
| Statistics | XO with lumazine | Desulfo-XO with xanthine | XO with bound HMP (15) |
|---|---|---|---|
| Protein Data Bank code | 3ETR | 3EUB | 3B9J |
| Space group | P21 | P1 | P21 |
| Resolution (Å) | 26.4-2.2 | 33.1-2.6 | 33.6-2.3 |
| Wavelength (Å) | 0.9793 | 0.9793 | 0.9793 |
| Unique reflections (test set) | 133,695 (7052) | 119,503 (5403) | 114,520 (5785) |
| Completeness % (highest resolution shell, Å) | 98.7 (96.1) | 72.7 (46.8) | 96.3 (90.5) |
| I/σ (highest resolution shell) | 5.0 (1.6) | 6.2 (5.0) | 13.5 (1.8) |
| Rcryst (highest resolution shell) | 19.7 (23.6) | 21.4 (26.5) | 19.4 (25.1) |
| Rfree (highest resolution shell) | 26.7 (34.2) | 26.8 (39.8) | 26.3 (32.5) |
| Ramachandran statistics (%) | 88.2, 10.1, 1.0, 0.7 | 86.5, 12.0 0.9, 0.6 | 87.2, 11.0, 1.0, 0.7 |
| Mean coordinate error based on free R value (Å) | 0.234 | 0.457 | 0.260 |
| Mean coordinate error based on maximum likelihood (Å) | 0.176 | 0.263 | 0.196 |
| Root mean square deviation bond length (Å) | 0.020 | 0.015 | 0.017 |
| Root mean square deviation bond angles (°) | 2.0 | 1.7 | 1.8 |
| Average B factor (A2) | 29.5 | 13.9 | 22.7 |
| Number of nonhydrogen atoms in refinement | 20,307 | 38,070 | 19,852 |
| Number of waters | 1232 | 0 | 861 |