7ATM
Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-25 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97624 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.845, 80.951, 88.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.820 - 1.582 |
R-factor | 0.1922 |
Rwork | 0.191 |
R-free | 0.22460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6r3x |
RMSD bond length | 0.010 |
RMSD bond angle | 1.581 |
Data reduction software | XDS (Jan 26, 2018) |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.824 | 1.715 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.065 | 1.413 |
Rpim | 0.024 | 0.524 |
Number of reflections | 53811 | 2692 |
<I/σ(I)> | 15.8 | 1.5 |
Completeness [%] | 95.3 | 62.9 |
Redundancy | 8.7 | 8.2 |
CC(1/2) | 0.999 | 0.542 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 25% (w/v) polyethylene glycol 3 350, 0.1 M Bis-Tris propane pH 8 and 1% (w/v) protamine sulphate |