8SDL

Crystal structure of PDC-3 beta-lactamase

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	2020-06-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	44.869, 70.991, 106.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.960 - 1.750
R-factor	0.1679
Rwork	0.166
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s22
RMSD bond length	0.006
RMSD bond angle	1.374
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.960	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.093	0.810
Number of reflections	34712	1717
<I/σ(I)>	33.37	6.39
Completeness [%]	99.2	99.8
Redundancy	12.8
CC(1/2)	0.996	0.960

Crystallization Conditions

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