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 |