6VJE
Crystal structure of Pseudomonas aeruginosa penicillin-binding protein 3 (PBP3) complexed with ceftobiprole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-07-23 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.1950 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.195, 83.739, 89.918 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.610 - 1.760 |
| R-factor | 0.2072 |
| Rwork | 0.205 |
| R-free | 0.25160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pbq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.278 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.610 | 1.790 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.045 | 0.984 |
| Number of reflections | 51816 | 2811 |
| <I/σ(I)> | 25.2 | |
| Completeness [%] | 99.8 | 96.6 |
| Redundancy | 13.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 30% PEG 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.5 |
