7AU9
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14)
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 | 2019-01-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.700, 82.724, 88.538 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.446 - 2.137 |
Rwork | 0.192 |
R-free | 0.27430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzr |
RMSD bond angle | 1.570 |
Data reduction software | XDS (Jan 26, 2018) |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.446 | 2.341 |
High resolution limit [Å] | 2.137 | 2.137 |
Rmerge | 0.121 | 1.311 |
Rpim | 0.044 | 0.499 |
Number of reflections | 21028 | 1052 |
<I/σ(I)> | 12.9 | 1.6 |
Completeness [%] | 94.1 | 67.2 |
Redundancy | 8.6 | 7.8 |
CC(1/2) | 0.999 | 0.582 |
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 |