7ATO
Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2)
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 | 2018-07-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97934 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.250, 83.158, 90.115 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.113 - 1.587 |
Rwork | 0.150 |
R-free | 0.23430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzr |
RMSD bond length | 0.012 |
RMSD bond angle | 1.748 |
Data reduction software | XDS (Jan 26, 2018) |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.113 | 1.706 |
High resolution limit [Å] | 1.587 | 1.587 |
Rmerge | 0.059 | 1.329 |
Rpim | 0.024 | 0.512 |
Number of reflections | 53748 | 2687 |
<I/σ(I)> | 15.8 | |
Completeness [%] | 95.5 | 65.4 |
Redundancy | 7.4 | 7.6 |
CC(1/2) | 0.999 | 0.599 |
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 |