7KIT

Crystal structure of Pseudomonas aeruginosa PBP3 in complex with WCK 4234

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97928
Spacegroup name	P 21 21 21
Unit cell lengths	66.945, 78.874, 87.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.249 - 2.089
R-factor	0.1975
Rwork	0.195
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbq
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.250	2.140
High resolution limit [Å]	2.089	2.089
Rmerge	0.134	0.920
Number of reflections	27862	1915
<I/σ(I)>	8.2
Completeness [%]	99.4	94.3
Redundancy	6.6	6.2
CC(1/2)	0.994	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% polyethylene glycol 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.5