8SDT

Crystal structure of PDC-3 beta-lactamase in complex with the boronic acid inhibitor S02030

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	44.734, 71.604, 106.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.970 - 1.380
R-factor	0.1289
Rwork	0.127
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s22
RMSD bond length	0.008
RMSD bond angle	1.521
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]	37.970	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.056	0.632
Number of reflections	70912	3259
<I/σ(I)>	15.3	1.9
Completeness [%]	99.4	93.5
Redundancy	6.2	4.7
CC(1/2)	0.998	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM Imidazole pH 7.0, 2-8% isopropyl alcohol (IPA), and 16-34% PEG 3350. Protein is in 10 mM HEPES pH 7.5, 150 mM NaCl and 5% glycerol