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