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