8SDN

Crystal structure of PDC-3 Y221H beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	44.626, 70.954, 106.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.610 - 2.100
R-factor	0.1798
Rwork	0.177
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s22
RMSD bond length	0.008
RMSD bond angle	1.529
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.150	0.177
Number of reflections	20364	1977
<I/σ(I)>	9.42	6.7
Completeness [%]	99.8	99.8
Redundancy	6.5	6.8
CC(1/2)	0.923	0.972

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 contained 10 mM HEPES pH 7.5, 150 mM NaCl and 5% glycerol.