9H15

Crystal structure of OXA-163 in complex with nacubactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	70.623, 79.043, 126.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.660 - 2.180
R-factor	0.1987
Rwork	0.196
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.842
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.660	2.220
High resolution limit [Å]	2.180	2.180
Rpim	0.141	1.171
Number of reflections	37053	3661
<I/σ(I)>	5.1	0.6
Completeness [%]	98.7	98.1
Redundancy	14.1	14.6
CC(1/2)	0.987	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	283	0.1 M Tris pH 8.8, 40% PEG 400