7AU0

Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7)

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	2019-01-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	68.575, 82.676, 88.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.450 - 2.170
Rwork	0.199
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hzr
RMSD bond length	0.010
RMSD bond angle	1.639
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.450	2.212
High resolution limit [Å]	2.170	2.174
Rmerge	0.189	2.652
Rpim	0.066	0.931
Number of reflections	27129	1341
<I/σ(I)>	8.2
Completeness [%]	99.9	99.9
Redundancy	8.8	8.6
CC(1/2)	0.996	0.452

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