7LY1

Crystal structure of Pseudomonas aeruginosa PBP3 in complex with vaborbactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	68.095, 83.502, 88.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.810 - 2.200
R-factor	0.201
Rwork	0.199
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbo
RMSD bond length	0.005
RMSD bond angle	1.307
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.490	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.112	0.836
Number of reflections	26281	1864
<I/σ(I)>	15.2
Completeness [%]	99.8	97.4
Redundancy	13.2	11.6
CC(1/2)	0.997	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30% PEG 4000, 0.2 M MGCL2, 0.1 M TRIS pH 8.5