6Y6U

Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 6

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 PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	68.568, 83.128, 90.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.090 - 1.550
R-factor	0.16
Rwork	0.157
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hzr
RMSD bond length	0.011
RMSD bond angle	1.674
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]	61.090	1.690
High resolution limit [Å]	1.550	1.550
Rmerge	0.051	1.179
Rpim	0.020	0.448
Number of reflections	56715	2836
<I/σ(I)>	17.5	1.6
Completeness [%]	95.5	64.7
Redundancy	7.9	7.7
CC(1/2)	0.999	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	25% (w/v) polyethylene glycol 3 350, 0.1 M Bis-Tris propane pH 7.8 and 1% (w/v) protamine sulphate