6Y6Z

Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1

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	2018-02-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9159
Spacegroup name	P 21 21 21
Unit cell lengths	69.101, 83.142, 90.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.110 - 1.700
R-factor	0.1779
Rwork	0.174
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hzr
RMSD bond length	0.010
RMSD bond angle	1.599
Data reduction software	XDS (20171111)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.113	1.819
High resolution limit [Å]	1.700	1.700
Rmerge	0.160	1.241
Rmeas	0.178
Rpim	0.076	0.494
Number of reflections	44456	2223
<I/σ(I)>	4.3	1.4
Completeness [%]	95.3	67.6
Redundancy	5	1.4
CC(1/2)	0.998	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	294	25% (w/v) polyethylene glycol 3,350, 0.1M Bis-Tris propane pH 7.8 and 1% (w/v) protamine sulphate