7ATW
Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3)
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 | 69.301, 82.240, 88.521 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.250 - 1.440 |
Rwork | 0.141 |
R-free | 0.20100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzr |
RMSD bond length | 0.014 |
RMSD bond angle | 1.805 |
Data reduction software | XDS (Jan 26, 2018) |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.250 | 1.590 |
High resolution limit [Å] | 1.440 | 1.440 |
Rmerge | 0.045 | 0.869 |
Rmeas | 0.048 | 0.952 |
Rpim | 0.018 | 0.381 |
Number of reflections | 67984 | 3399 |
<I/σ(I)> | 18 | |
Completeness [%] | 95.7 | 67.6 |
Redundancy | 7.1 | 6 |
CC(1/2) | 0.999 | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 25%(w/v) polyethylene glycol 3350, 0.1M Bis-Tris propane, 1%(w/v) protamine sulphate, pH 6 |