9TAZ

OXA-48: Q5 mutant in an acyl enzyme complex with piperacillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873
Spacegroup name	C 1 2 1
Unit cell lengths	91.895, 45.340, 64.327
Unit cell angles	90.00, 107.23, 90.00

Refinement procedure

Resolution	22.970 - 1.500
R-factor	0.1659
Rwork	0.164
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	XDS
Phasing software	ABS
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.300	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.080	0.738
Number of reflections	40625	4031
<I/σ(I)>	11.42
Completeness [%]	99.8
Redundancy	5.1
CC(1/2)	0.998	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	See Frohlich et al (2024). Nature Catalysis