Table 2.
Crystallographic data collection and refinement statistics for L1 crystals with β-lactam-derived products
| β-lactam class |
Carbapenems |
Penam |
Cephalosporins |
|||
|---|---|---|---|---|---|---|
| β-lactam |
Doripenem |
Tebipenem |
Panipenem |
Mecillinam |
Cefoxitin |
Cefmetazole |
| PDB accession | 7ZO2 | 7ZO3 | 7ZO4 | 7ZO5 | 7ZO6 | 7ZO7 |
| Data collection | ||||||
| Beamline | DLS I03 | DLS I03 | DLS I03 | DLS I24 | DLS I03 | DLS I03 |
| Space group | P6422 | P6422 | P6422 | P6422 | P6422 | P6422 |
| Molecules/ASU | 1 | 1 | 1 | 1 | 1 | 1 |
| Cell dimensions | ||||||
| a, b, c (Å) | 105.43, 105.43, 98.18 | 105.27, 105.27, 98.24 | 105.08, 105.08, 98.42 | 105.61, 105.61, 98.45 | 105.35, 105.35, 97.89 | 105.54, 105.54, 98.08 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Wavelength (Å) | 0.97623 | 0.97623 | 0.97623 | 0.975 | 0.97628 | 0.97633 |
| Resolution (Å) | 66.86–1.49 (1.52–1.49) | 66.83–1.43 (1.46–1.43) | 66.82–1.43 (1.45–1.43) | 49.22–1.43 (1.45–1.43) | 66.74–1.61 (1.64–1.61) | 91.40–1.63 (1.67–1.63) |
| Rpim | 0.015 (1.425) | 0.016 (1.138) | 0.014 (1.514) | 0.023 (1.832) | 0.016 (1.058) | 0.024 (0.705) |
| CC 1/2 | 1.00 (0.563) | 1.00 (0.305) | 1.00 (0.364) | 0.999 (0.355) | 1.00 (0.566) | 0.999 (0.667) |
| I/σI | 22.3 (0.4) | 18.0 (0.2) | 19.1 (0.2) | 14.2 (0.5) | 21.3 (0.4) | 17.6 (1.6) |
| Completeness (%) | 100.0 (100.0) | 99.2 (97.5) | 100.0 (98.7) | 100.0 (99.8) | 100.0 (99.9) | 100.0 (100.0) |
| Redundancy | 38.4 (37.4) | 38.8 (39.6) | 38.5 (39.1) | 38.0 (36.9) | 35.5 (36.1) | 37.9 (38.1) |
| Refinement | ||||||
| Resolution (Å) | 66.86–1.49 | 66.83–1.43 | 66.82–1.43 | 46.53–1.43 | 45.62–1.61 | 66.86–1.63 |
| No. reflections | 52,777 | 56,733 | 55,502 | 59,974 | 41,940 | 40,673 |
| Rwork/Rfree | 17.64/20.46 | 17.32/19.71 | 16.26/20.0 | 15.85/17.89 | 16.40/18.80 | 15.90/17.47 |
| #. non-H atoms | ||||||
| Protein | 1999 | 2028 | 2008 | 2035 | 2010 | 2042 |
| Solvent | 237 | 256 | 255 | 314 | 183 | 233 |
| Zn ions | 2 | 2 | 2 | 2 | 2 | 2 |
| Ligand | 28 | 26 | 24 | 46 | 58 | 31 |
| B-factors | ||||||
| Protein | 37.8 | 35.2 | 37.5 | 31.9 | 40.9 | 29.7 |
| Solvent | 44.5 | 44.8 | 46.5 | 44.7 | 46.4 | 38.4 |
| Zn ions | 31.2 | 27.8 | 28.2 | 25.0 | 33.2 | 23.8 |
| Ligand | 80.6 | 45.9 | 41.9 | 48.4 | 49.7 | 58.0 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.010 | 0.009 | 0.009 | 0.009 | 0.010 | 0.008 |
| Bond angles (°) | 1.072 | 0.998 | 1.040 | 1.062 | 1.052 | 1.010 |
| Ramachandran (%) | ||||||
| Outliers | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Favoured | 96.20 | 96.59 | 96.21 | 96.59 | 96.97 | 96.21 |
Values in parentheses are for high-resolution shell.