7AU1

Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	68.038, 81.925, 88.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.039 - 1.360
Rwork	0.144
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hzr
RMSD bond length	0.014
RMSD bond angle	1.924
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.039	1.491
High resolution limit [Å]	1.360	1.360
Rmerge	0.072	0.850
Rmeas	0.077	0.935
Rpim	0.026	0.381
Number of reflections	69775	3488
<I/σ(I)>	15.1
Completeness [%]	91.7	62.5
Redundancy	8.1	5.7
CC(1/2)	0.999

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