7KIV

Crystal structure of Pseudomonas aeruginosa PBP3 in complex with avibactam

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	67.878, 80.073, 87.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.581 - 2.389
R-factor	0.1963
Rwork	0.193
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbq
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.581	29.580	2.450
High resolution limit [Å]	2.389	10.690	2.390
Rmerge	0.196	0.055	0.923
Rmeas	0.227	0.061	1.007
Rpim	0.090	0.027	0.396
Total number of observations		1174	8159
Number of reflections	19459	247	1323
<I/σ(I)>	10.9	29.1	2.3
Completeness [%]	99.3	93.8	93.4
Redundancy	6.3	4.8	6.2
CC(1/2)	0.993	0.997	0.733

Crystallization Conditions

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