7ATO

Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2)

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	68.250, 83.158, 90.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.113 - 1.587
Rwork	0.150
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hzr
RMSD bond length	0.012
RMSD bond angle	1.748
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]	61.113	1.706
High resolution limit [Å]	1.587	1.587
Rmerge	0.059	1.329
Rpim	0.024	0.512
Number of reflections	53748	2687
<I/σ(I)>	15.8
Completeness [%]	95.5	65.4
Redundancy	7.4	7.6
CC(1/2)	0.999	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	25% (w/v) polyethylene glycol 3 350, 0.1 M Bis-Tris propane pH 8 and 1% (w/v) protamine sulphate