7AU8
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-07 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.996, 82.871, 88.735 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.566 - 1.790 |
| Rwork | 0.197 |
| R-free | 0.25670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6hzr |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.485 |
| Data reduction software | XDS (Mar 15, 2019) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.570 | 1.966 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.070 | 1.544 |
| Rpim | 0.025 | 0.460 |
| Number of reflections | 35335 | 1768 |
| <I/σ(I)> | 16.7 | |
| Completeness [%] | 94.9 | 65.1 |
| Redundancy | 9.1 | 12 |
| CC(1/2) | 0.999 | 0.670 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 25% (w/v) polyethylene glycol 3,350, 0.1M Bis-Tris propane pH 8 and 1% (w/v) protamine sulphate |
