7ATX
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4)
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 | 68.916, 83.029, 89.531 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.879 - 1.795 |
Rwork | 0.209 |
R-free | 0.26450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzr |
RMSD bond length | 0.009 |
RMSD bond angle | 1.571 |
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] | 60.879 | 1.879 |
High resolution limit [Å] | 1.795 | 1.796 |
Rmerge | 0.052 | 1.568 |
Rpim | 0.021 | 0.605 |
Number of reflections | 44743 | 2238 |
<I/σ(I)> | 16.4 | 1.2 |
Completeness [%] | 95.5 | 52.2 |
Redundancy | 7.3 | 7.6 |
CC(1/2) | 0.999 | 0.457 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 25%(w/v) polyethylene glycol 3350, 0.1M Bis-Tris propane, 1%(w/v) protamine sulphate, pH 8 |