9EIM

Crystal structure of PDC-3 beta-lactamase complexed with boronic acid inhibitor Z2242032529

This is a non-PDB format compatible entry.

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	2022-07-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	44.696, 73.089, 220.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.980 - 1.980
R-factor	0.21056
Rwork	0.208
R-free	0.26392
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.576
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.980	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.168	0.855
Number of reflections	51639	3535
<I/σ(I)>	7.5
Completeness [%]	99.4	92.6
Redundancy	6.6	6.5
CC(1/2)	0.992	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM imidazole pH 7.0, 8% to 12% isopropyl alcohol, and 16% to 34% PEG 3350. The protein was in the buffer 10 mM HEPES pH 7.5, 150 mM NaCl, and 5% glycerol