Table 3.
Crystallography data collection and refinement statistics.
| Protein | P99 S64G | OXA48 S70G | OXA48 S70A | OXA-163 S70G |
|---|---|---|---|---|
| Data collection | PDB ID: 5HAI | PDB ID: 5HAQ | PDB ID: 5HAP | PDB ID: 5HAR |
|
| ||||
| Wavelength (Å) | 0.997 | 0.997 | 0.919 | 0.997 |
| Resolution range (Å) | 61.9 - 2.74 (2.84 - 2.74) | 60 - 2.14 (2.22 - 2.14) | 57.1 - 1.89 (1.96 - 1.89) | 62.38 - 1.74 (1.80 - 1.74) |
| Space group | P 2 21 21 | P 21 21 21 | P 65 2 2 | C 2 2 21 |
| Unit cell | ||||
| a, b, c (Å) | 61.9, 69.4, 78.1 | 72.3, 73.6, 106.3 | 121.9, 121.9, 161.5 | 44.3, 88.0, 124.8 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 1200.0 | 90.0, 90.0, 90.0 |
| Unique reflections | 9252 (896) | 32093 (3160) | 57087 (5591) | 25438 (2507) |
| Multiplicity | 6.9 (6.9) | 6.5 (6.7) | 25.5 (21.7) | 7.1 (7.5) |
| Completeness | 99.5 (98.1) | 99.8 (99.7) | 99.9 (99.8) | 99.7 (100) |
| Mean I/sigma(I) | 5.9 (2.3) | 9.2 (2.3) | 10.9 (2.1) | 13.8 (1.7) |
| Wilson B-factor (Å2) | 30.2 | 28.6 | 23.2 | 19.5 |
| Rmerge (%) | 6.4 (25) | 5.0 (32) | 3.8 (35) | 3.7 (41) |
| Mean I half-set correlation CC1/2 | 0.99 (0.84) | 1.0 (0.84) | 1.0 (0.85) | 0.99 (0.58) |
|
| ||||
| Refinement | ||||
| Rwork (Rfree) (%) | 21.9 (25.2) | 19.1 (21.6) | 17.2 (19.5) | 18.9 (22.6) |
| Number of non-hydrogen atoms | 2819 | 4181 | 4374 | 2228 |
| Protein | 2751 | 3944 | 3952 | 1939 |
| Ligands | 2 | 12 | 129 | 7 |
| Waters | 68 | 225 | 293 | 282 |
| Protein residues | 359 | 482 | 482 | 237 |
| r.m.s.d. bond length (Å) | 0.011 | 0.009 | 0.014 | 0.003 |
| r.m.s.d. bond angle (°) | 1.36 | 1.18 | 1.59 | 0.75 |
| Ramachandran favored (%) | 98 | 97 | 98 | 97 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 |
| Average B-factor (Å2) | 26.6 | 36.1 | 30.8 | 25.2 |
| Protein | 26.7 | 35.9 | 29.8 | 23.5 |
| Ligands | 41.6 | 36.5 | 55.4 | 31.2 |
| Waters | 24.7 | 39.9 | 33.7 | 36.8 |