9ZOQ

OXA-23-JDB/PQ-1-219, 5 min soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.195
Spacegroup name	P 42 21 2
Unit cell lengths	82.979, 82.979, 84.572
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.680 - 1.650
R-factor	0.2144
Rwork	0.213
R-free	0.23370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.168
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.680
High resolution limit [Å]	1.650	1.650
Rmeas	0.089
Rpim	0.025	0.213
Number of reflections	36201	1760
<I/σ(I)>	13.5	1.5
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M lithium sulfate, 0.1 M HEPES, pH 7.5, 25% PEG3350