7AU1
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12)
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 | 68.038, 81.925, 88.241 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.039 - 1.360 |
Rwork | 0.144 |
R-free | 0.20350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzr |
RMSD bond length | 0.014 |
RMSD bond angle | 1.924 |
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] | 60.039 | 1.491 |
High resolution limit [Å] | 1.360 | 1.360 |
Rmerge | 0.072 | 0.850 |
Rmeas | 0.077 | 0.935 |
Rpim | 0.026 | 0.381 |
Number of reflections | 69775 | 3488 |
<I/σ(I)> | 15.1 | |
Completeness [%] | 91.7 | 62.5 |
Redundancy | 8.1 | 5.7 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 25% (w/v) polyethylene glycol 3,350, 0.1M Bis-Tris propane pH 6 and 1% (w/v) protamine sulphate |