8SQF

OXA-48 bound to inhibitor CDD-2725

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00003
Spacegroup name	P 65 2 2
Unit cell lengths	123.083, 123.083, 161.759
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.800 - 2.300
R-factor	0.2002
Rwork	0.197
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.906
Data reduction software	MOSFLM (7.4.0)
Data scaling software	SCALA (3.2.2)
Phasing software	PHASER (3.60.0)
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.800	2.430
High resolution limit [Å]	2.300	2.300
Number of reflections	56843	7479
<I/σ(I)>	9.9	3.1
Completeness [%]	87.2	80.4
Redundancy	16	16.7
CC(1/2)	0.998	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	25% (v/v) PEG 550 MME, 0.1 M TRIS-HCl pH 8.5