8SDV

Crystal structure of PDC-3 Y221H beta-lactamase in complex with the boronic acid inhibitor S02030

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	2020-08-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97935
Spacegroup name	P 21 21 21
Unit cell lengths	44.685, 71.765, 104.784
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.620 - 1.420
R-factor	0.1475
Rwork	0.147
R-free	0.16420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s22
RMSD bond length	0.010
RMSD bond angle	1.650
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]	29.620	1.460
High resolution limit [Å]	1.420	1.420
Rmerge	0.076	0.704
Number of reflections	64139	4477
<I/σ(I)>	20.6	3
Completeness [%]	99.6	95.2
Redundancy	13.2	12
CC(1/2)	0.999	0.883

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. The protein is in 10 mM HEPES pH 7.5, 150 mM NaCl and 5% glycerol