8SDR

Crystal structure of PDC-3 beta-lactamase in complex with the boronic acid inhibitor LP-06

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 21
Unit cell lengths	44.828, 71.667, 106.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.000 - 1.350
R-factor	0.1309
Rwork	0.129
R-free	0.16150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.605
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.000	1.380
High resolution limit [Å]	1.350	1.350
Rmerge	0.134	0.626
Number of reflections	76325	5339
<I/σ(I)>	14.8	3
Completeness [%]	99.7	96.1
Redundancy	12.8
CC(1/2)	0.998	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		273	100 mM Imidazole pH 7.0, 2-8% isopropyl alcohol (IPA), and 16-34% PEG 3350. Protein was in 10 mM HEPES pH 7.5, 150 mM NaCl and 5% glycerol