7L5T

Crystal Structure of the Oxacillin-hydrolyzing Class D Extended-spectrum Beta-lactamase OXA-14 from Pseudomonas aeruginosa in Complex with Covalently Bound Clavulanic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-05-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	48.940, 95.451, 125.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.910 - 1.880
R-factor	0.1687
Rwork	0.167
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e3u
RMSD bond length	0.006
RMSD bond angle	1.321
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.071	0.841
Rmeas	0.077	0.916
Rpim	0.031	0.360
Number of reflections	48753	2374
<I/σ(I)>	25.3	2.8
Completeness [%]	100.0	100
Redundancy	6.2	6.3
CC(1/2)	0.998	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	Protein: 8.0 mg/ml, 0.01M Tris pH 8.3; Screen - AmSO4 (F6): 0.1M Bicine pH 9.0, 2.4M Ammonium sulfate; Soak & Cryo: 50mM Clavulanic acid, 2M Lithium sulfate, 10 min