Table 4.
X-ray crystallography data collection and refinement statistics for CTX-M-14 mutant enzymes
| N106S | S70G/N106S/CTX | N106S/D240G | S70G/N106S/D240G/CTX | |
|---|---|---|---|---|
| PDB code | 6CYK | 6CYQ | 6CYN | 6CYU |
| Data collection | ||||
| Space group | P 21 | P 32 | P 32 | P 32 2 1 |
| a, b, c (Å) | 45.2, 107.2, 47.8 | 83.4, 83.4, 232.1 | 83.2, 83.2, 232.0 | 41.4, 41.4, 230.6 |
| α, β, γ (°) | 90.0, 101.7, 90.0 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution range (Å) | 23.40–1.70 | 35.0–1.70 | 35.0–1.60 | 50.0–1.82 |
| (1.73–1.70) | (1.73–1.70) | (1.63–1.60) | (1.85–1.82) | |
| R-merge (%) | 9.1 (51.6) | 12.6 (77.0) | 11.9 (62.0) | 5.5 (10.6) |
| I/σ | 8.8 (2.0) | 12.2 (2.5) | 18.9 (4.8) | 25.6 (15.0) |
| Multiplicity | 3.6 (3.5) | 4.3 (4.8) | 6.3 (6.3) | 4.7 (4.3) |
| Completeness (%) | 99.6 | 98.3 | 99.4 | 99.8 |
| Wilson B-factor (Å2) | 11.9 | 12.8 | 11.8 | 17.8 |
| Refinement | ||||
| Molecules per asymmetric unit | 2 | 8 | 8 | 1 |
| No. of unique reflections | 48,725 (4787) | 195,781 (9881) | 236,763 (11761) | 21,800 (1050) |
| R-work/R-free (%) | 15.1/18.5 | 17.0/20.0 | 16.8/20.4 | 16.0/20.0 |
| No. of protein residues | 523 | 2072 | 2087 | 261 |
| Ramachandran | ||||
| Favored (%) | 98 | 99 | 99 | 99 |
| Outliers (%) | 0 | 0 | 0 | 0 |
| Average B-factor (Å2) | 15.7 | 19.3 | 18.7 | 25.0 |
| Protein | 13.2 | 17.8 | 16.0 | 23.5 |
| Ligand | 27.9 | 23.1 | – | 32.3 |
| Solvent | 28.2 | 30.3 | 30.7 | 33.3 |
| Root mean square deviations | ||||
| Bond length (Å) | 0.006 | 0.006 | 0.006 | 0.006 |
| Bond angles (°) | 0.853 | 0.864 | 0.810 | 0.819 |