Table 1.
Crystallographic statistics
| Crystal (PDB ID) | Native (1WOM) | PMS-bound (1WPR) |
| Data collection statistics | ||
| Space group | P212121 | P212121 |
| Unit cell (Å) | ||
| a = | 77.5 | 77.2 |
| b = | 82.4 | 81.0 |
| c = | 137.4 | 136.9 |
| Resolution range (Å) | 31.23–2.50 (2.59–2.50)a | 35.86–2.60 (2.69–2.60) |
| Number of unique reflections | 31,002 | 26,989 |
| Average redundancy | 7.05 (7.21) | 6.83 (6.93) |
| Completeness | 0.995 (100.0) | 0.995 (0.998) |
| Rmerge | 0.064 (0.333) | 0.061 (0.343) |
| I/σ (I) | 6.3 (1.9) | 7.0 (1.9) |
| Refinement statistics | ||
| Rcryst | 0.217 | 0.231 |
| Rfreeb | 0.262 | 0.292 |
| Number of protein residues | 271 | 271 |
| Number of molecules | ||
| Water | 148 | 170 |
| Malonic acid | 1 | 0 |
| Cryo-protectant | 12 | 4 |
| PMS group | 0 | 2 |
| Root-mean-square deviations from ideal values | ||
| Bond length (Å) | 0.006 | 0.011 |
| Bond angle (°) | 1.20 | 1.50 |
| Dihedral angle (°) | 22.60 | 22.90 |
| Improper angle (°) | 0.80 | 0.98 |
| Average temperature factor (Å2) | ||
| Main-chain protein atoms | 50.0 | 55.0 |
| Side-chain protein atoms | 52.0 | 56.2 |
| Water molecules | 48.5 | 52.0 |
| PMS group | 70.9 | |
| Other heterocompounds | 66.7 | 76.7 |
| Ramachandran plot (%) | ||
| In most-favored regions | 89.8 | 85.2 |
| In additionally allowed regions | 9.6 | 14.2 |
| In generously allowed regions | 0.6 | 0.7 |
| In disallowed regions | 0 | 0 |
a Data for high-resolution bins are in parentheses.
b Each Rfree factor was calculated for a randomly chosen 5% of the total reflections that was not included in the refinement.