Table 3.
Data collection and refinement statistics.
| Protein | OXA-163 (PDB ID 4S2L) | OXA-163 (PDB ID 4S2M) |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.997 | 1.54 |
| Resolution range (Å) | 38.2 – 1.72 (1.78 – 1.72) | 61.77 – 2.87 (2.98 – 2.87) |
| Space group | P 21 | P 1 |
| Unit cell | ||
| a, b, c (Å) | 44.9, 125.8, 49.7 | 67.6, 68.4, 70.2 |
| α, β, γ (°) | 90.0, 116.8, 90.0 | 62.2, 68.0, 71.6 |
| Unique reflections | 51864 (5184) | 22060 (2111) |
| Multiplicity | 10.4 (10.3) | 8.2 (7.9) |
| Completeness (%) | 99.7 (99.8) | 95.0 (90.3) |
| Mean I/sigma(I) | 52.5 (3.40) | 5.1 (2.0) |
| Wilson B-factor (Å2) | 18.3 | 58.8 |
| Rmerge (%) | 7.7 (53) | 9.3 (32.5) |
| Refinement | ||
| Rwork (Rfree) (%) | 19.5 (23.7) | 20.1 (25.6) |
| Number of non-hydrogen atoms |
4642 | 7752 |
| Protein | 3883 | 7661 |
| Ligands | 20 | |
| Waters | 759 | 71 |
| Protein residues | 474 | 935 |
| r.m.s.d. bond length (Å) | 0.009 | 0.013 |
| r.m.s.d. bond angle (°) | 1.18 | 1.49 |
| Ramachandran favored (%) | 95 | 96 |
| Ramachandran outliers (%) | 0 | 0.33 |
| Average B-factor (Å2) | 22.9 | 55.5 |
| Protein | 21 | 55.6 |
| Ligands | - | 80.9 |
| Waters | 32.8 | 30.4 |