9T06

Crystal structure of OXA-244 beta-lactamase K73A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95372
Spacegroup name	P 43 21 2
Unit cell lengths	90.456, 90.456, 163.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.000 - 1.845
R-factor	0.2003
Rwork	0.199
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.10.4 (10-JUL-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.670	1.900
High resolution limit [Å]	1.845	1.850
Rmerge	0.077	1.240
Rmeas	0.079	1.262
Rpim	0.015	0.236
Total number of observations		113569
Number of reflections	59001	4165
<I/σ(I)>	28.1	2.5
Completeness [%]	99.9
Redundancy	27	27.3
CC(1/2)	1.000	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	protein in HEPES buffer pH 7 (adjusted with KOH) 25 mM + K2SO4 50 mM vs Ammonium phosphate 0.2M , Ammonium sulphate 2.2M