Table 1.
Data collection and refinement statistics
| Crystals | Apo | Biapenem | Tebipenem |
|---|---|---|---|
| Source | ALS 5.0.2 | Rotating anode | FRE+ Superbright™ |
| Wavelength (Å) | 1.5418 | ||
| Resolution range (Å) | 48.62–2.49 (2.58–2.49) | 37.02–2.18 (2.26–2.18) | 43.16–2.45 (2.54–2.45) |
| Space group | P 1 211 | ||
| Unit cell | 61.3 95.6 75.6 90 92.6 90 | 60.8 93.4 75.2 90 92.6 90 | 60.9 94.4 75.4 90 92.9 90 |
| Total reflections | 548790 | 1196329 | 570849 |
| Unique reflections | 29184 (2480) | 42181 (3780) | 31106 (2957) |
| Multiplicity | 3.6 (2.8) | 3.6 (2.9) | 3.7 (2.9) |
| Completeness (%) | 98.6 (85.2) | 96.4 (87.2) | 99.1 (94.4) |
| Mean I/sigma (I) | 22.1 (2.1) | 23.3 (4.25) | 21.6 (3.45) |
| Wilson B-factor | 47.76 | 28.13 | 26.49 |
| Rmerge | 0.085 (0.44) | 0.06 (0.20) | 0.07 (0.20) |
| Rwork | 0.16 (0.24) | 0.16 (0.18) | 0.17 (0.21) |
| Rfree | 0.22 (0.315) | 0.21 (0.24) | 0.21 (0.28) |
| No non-hydrogen atoms | 5646 | 6214 | 6013 |
| Protein | 5358 | 5411 | 5402 |
| Ligands | 95 | 201 | 216 |
| Water Molecules | 193 | 602 | 395 |
| Protein residues | 702 | 705 | 707 |
| RMS (bonds) | 0.009 | 0.009 | 0.003 |
| RMS (angles) | 1.07 | 1.06 | 0.71 |
| Ramachandran favored (%) | 97 | 97.5 | 96.8 |
| Ramachandran outliers (%) | 0 | 0 | 0 |
| Average B-factor (Å2) | 45.5 | 32.7 | 30.6 |
| Protein | 44.8 | 30.7 | 26.4 |
| MTOA (Occupancy) | — | 42.5 (0.7) | 56.2 (0.93) |
| Other Ligands (Occupancy) | 88.4 | 69.75 (0.99) | 62.5 (0.99) |
| Solvent | 44.0 | 39.3 | 55.4 |
Diffraction and refinement statistics for apo-LdtMt2, LdtMt2-biapenem and LdtMt2-tebipenem complexes. Statistics for the highest-resolution shell are shown in parentheses