Table 1.
Data collection, structure determination, and refinement statisticsa
| Inhibitor‐free form | Penicillin V‐bound form | |
|---|---|---|
| Crystal parameters | ||
| Resolution (Å) | 30.0–1.8 (1.83–1.8) | 30.0–1.75 (1.78–1.75) |
| Space group | P21 | P212121 |
| Unit cell parameters | ||
| a, b, c (Å) | 46.0, 333.3, 47.5 | 47.3, 60.6, 133.9 |
| α, β, γ (°) | 90, 108.4, 90 | 90, 90, 90 |
| Matthews coefficient (Å3/Da) | 1.81 | 2.17 |
| Solvent content (%) | 31.9 | 43.2 |
| Data collection | ||
| Completeness (%) | 96.8 (97.6) | 99.5 (99) |
| No. of unique reflections | 120754 | 39656 |
| I /σ(I) | 30.3 (2.4) | 23.5 (3.1) |
| R merge (%) | 0.07 (0.5) | 0.09 (0.6) |
| CC1/2 | 0.99 (0.79) | 0.99 (0.87) |
| Redundancy | 4.9 (4.1) | 7.2 (7.1) |
| Wilson B‐factor (Å2) | 43.9 | 16.3 |
| Refinement | ||
| R (%)/R free (%) | 16.1/20.5 | 14.7/18.9 |
| RMSD bond length (Å) | 0.014 | 0.016 |
| RMSD bond angle (°) | 1.6 | 1.7 |
| Average B value (Å2) | 31.9 | 20.1 |
| Number of molecules in AU | 4 | 1 |
| No. of atoms | ||
| Protein | 11251 | 2834 |
| Inhibitor/other ligands | –/25 | 24/21 |
| Water molecules | 964 | 458 |
| Ramachandran analysisb | ||
| Favored (%)/n | 95.4/ | 97.2/ |
| Allowed (%)/n | 4.2/43 | 2.8/28 |
| Outlier (%)/n | – | – |
a
Data for the highest resolution shell are given in parentheses. The abbreviations RMSD and AU stand for root‐mean‐square deviation and asymmetric unit, respectively.
b
Defined by validation program molprobity.