Table 4. Crystallographic Data Refinement and Statistics.
| CTX-M-14 | CTX-M-14 | CTX-M-14 | CTX-M-14 | CTX-M-14 | CTX-M-14 | |
|---|---|---|---|---|---|---|
| S70G | S70G:S237A | S70G:S237A: R276A | S70G–cefotaxime | S60G:S237A–cefotaxime | S70G:S237A: R276A–cefotaxime | |
| Data Collection | ||||||
| space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| a, b, c (Å) | 41.6, 62.3, 86.2 | 41.5, 62.2, 86.1 | 41.7, 62.4, 86.7 | 41.5, 62.7, 86.1 | 41.5, 62.6, 86.1 | 41.5, 61.7, 86.7 |
| α = β = γ (deg) | 90 | 90 | 90 | 90 | 90 | 90 |
| resolution rangea (Å) | 22.1–1.56 (1.62–1.56) | 29.3–1.17 (1.21–1.17) | 50.6–1.39 (1.42–1.39) | 29.5–1.26 (1.31–1.26) | 29.4–1.29 (1.33–1.29) | 50–1.45 (1.48–1.45) |
| Rmerge (%) | 2.2 (5.1) | 1.4 (9.6) | 7.0 (40.4) | 1.8 (14.1) | 1.9 (15.1) | 6.1 (30.0) |
| I/sigma | 39.4 (12.2) | 17.9 (4.3) | 27.5 (4.7) | 19.1 (4.9) | 17.6 (4.4) | 22.2 (5.0) |
| completeness (%) | 100 (100) | 99.9 (100) | 99.9 (100) | 99.7 (98.8) | 96.8 (93.2) | 98.9 (79.9) |
| Wilson B-factor (Å2) | 9.90 | 9.18 | 8.39 | 9.25 | 9.16 | 11.64 |
| Refinement | ||||||
| molecules per asymmetric unit | 1 | 1 | 1 | 1 | 1 | 1 |
| no. of unique reflections | 32 576 | 76 012 | 46 446 | 61 202 | 56 078 | 41 240 |
| Rwork/Rfree (%) | 14.2/16.2 | 12.6/14.3 | 15.3/18.1 | 16.2/18.2 | 16.1/18.4 | 16.1/18.0 |
| no. of protein atoms | 1962 | 1963 | 1957 | 1962 | 1961 | 1950 |
| average B-factor (Å2) | ||||||
| protein | 10.12 | 12.20 | 10.08 | 11.33 | 10.85 | 12.63 |
| solvent | 24.55 | 30.30 | 22.52 | 23.47 | 22.88 | 22.53 |
| ligand | 17.10 | 13.90 | 16.2 | |||
| RMS deviations | ||||||
| bond length (Å) | 0.006 | 0.005 | 0.006 | 0.005 | 0.006 | 0.005 |
| bond angles (deg) | 1.1 | 1.1 | 1.1 | 1.1 | 1.1 | 1.1 |
| PDB codes | 4PM6 | 4PM8 | 4PMA | 4PM5 | 4PM7 | 4PM9 |
a
Numbers in the parentheses indicate values for highest resolution shell.