9AZY

Crystal structure of PDC-88 beta-lactamase

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	2022-02-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	44.710, 70.019, 106.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.290 - 1.500
R-factor	0.1689
Rwork	0.167
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.638
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.290	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.098	0.638
Number of reflections	54555	3777
<I/σ(I)>	9.6	2
Completeness [%]	99.6	94.4
Redundancy	6.6	6.6
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM imidazole, pH 7.0, 2-15% isopropyl alcohol, 16-34% PEG3340