7ATM

Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1)

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	2018-10-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	69.845, 80.951, 88.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.820 - 1.582
R-factor	0.1922
Rwork	0.191
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r3x
RMSD bond length	0.010
RMSD bond angle	1.581
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.824	1.715
High resolution limit [Å]	1.580	1.580
Rmerge	0.065	1.413
Rpim	0.024	0.524
Number of reflections	53811	2692
<I/σ(I)>	15.8	1.5
Completeness [%]	95.3	62.9
Redundancy	8.7	8.2
CC(1/2)	0.999	0.542

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