Table 1.
Data collection and refinement statistics
| Native VIM‐1 | VIM‐1:ML302F | VIM‐1:Meropenem | |
|---|---|---|---|
| Data collection | |||
| X‐ray source | DLS (I04) | DLS (I02) | DLS (I24) |
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9686 |
| Space group | P21 | P21 | P21 |
| Cell dimensions | |||
| a, b, c (Å) | 39.76, 67.94, 40.36 | 39.68, 67.65, 40.22 | 38.94, 68.08, 39.82 |
| α, β, γ | 90, 94.01, 90 | 90, 91.36, 90 | 90, 90, 90 |
| Molecules/asymmetric unit | 1 | 1 | 1 |
| Resolution (Å) | 40.26–1.29 (1.31–1.29) | 28.58–1.30 (1.32–1.30) | 27.84–2.20 (2.28–2.20) |
| No. of unique reflections | 61 346 | 52 058 | 10 547 |
| Redundancy | 3.6 (3.4) | 6.4 (6.1) | 5.8 (5.7) |
| R pim | 0.039 (0.326) | 0.033 (0.201) | 0.081 (0.240) |
| CC1/2 | 0.997 (0.763) | 0.997 (0.881) | 0.988 (0.870) |
| I/σ(I) | 12.5 (2.9) | 21.5 (7.9) | 8.5 (4.2) |
| Completeness (%) | 99.3 (98.7) | 99.8 (99.4) | 99.2 (98.6) |
| Refinement | |||
| Resolution (Å) | 34.25–1.29 | 28.58–1.30 | 27.84–2.20 |
| No. of reflections | 53 159 | 52 032 | 10 543 |
| R work/R free | 0.1445/0.1563 | 0.1545/0.1678 | 0.1526/0.2250 |
| Atoms | |||
| Protein | 3432 | 3496 | 1755 |
| Ligand | N/A | 19 | 27 |
| Zinc | 3 | 2 | 3 |
| Solvent | 328 | 237 | 85 |
| B‐factor (Å2) | |||
| Protein | 15.19 | 15.32 | 16.99 |
| Ligand | N/A | 15.96 | 39.13 |
| Zinc | 16.15 | 8.34 | 25.96 |
| Solvent | 29.62 | 28.42 | 22.35 |
| RMSD | |||
| Bonds (Å) | 0.008 | 0.020 | 0.006 |
| Angles (°) | 1.262 | 1.672 | 1.076 |
| PDB accession | 5N5G | 5N5H | 5N5I |
5% of reflections were set aside for Rfree calculation. imosflm, xds, aimless and phaser mr were used for structure solution and phenix for refinement.