7AUB

Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15)

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	2018-07-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	69.256, 82.977, 89.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.719 - 1.907
Rwork	0.199
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hzr
RMSD bond length	0.009
RMSD bond angle	1.541
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]	60.719	1.940
High resolution limit [Å]	1.907	1.907
Rmerge	0.054	1.654
Rpim	0.021	0.702
Number of reflections	40602	2002
<I/σ(I)>	16.7	0.9
Completeness [%]	99.7	98.3
Redundancy	7.2	6.4
CC(1/2)	0.999	0.366

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