9ZOP

OXA-23-JDB/PQ-1-219, 3 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)	1.19500
Spacegroup name	P 42 21 2
Unit cell lengths	83.043, 83.043, 84.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.530 - 1.900
R-factor	0.2109
Rwork	0.209
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.177
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.530	1.940
High resolution limit [Å]	1.900	1.900
Rmeas	0.181
Rpim	0.050	0.572
Number of reflections	23825	1497
<I/σ(I)>	9.2	1.5
Completeness [%]	99.9
Redundancy	12.7
CC(1/2)	0.996	0.609

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