9AZU

Crystal structure of PDC-3 beta-lactamase in complex with taniborbactam

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	2022-02-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	44.767, 70.573, 105.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.730 - 1.730
R-factor	0.1683
Rwork	0.166
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.599
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.730	1.780
High resolution limit [Å]	1.730	1.730
Rmerge	0.123	0.616
Number of reflections	34824	1957
<I/σ(I)>	8.8	1.7
Completeness [%]	98.1	76
Redundancy	6.4	5.7
CC(1/2)	0.990	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM imidazole, pH 7.0, 2-15% isopropyl alcohol, 16-34% PEG3340, crystals soaked with 5-10 mM taniborbactam