9TOE

CTX-M-15 class A beta-lactamase mixed with avibactam for 3 hours, then washed for 50 s, cryo crystal structure

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	2021-01-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.7
Spacegroup name	P 21 21 21
Unit cell lengths	44.541, 45.636, 117.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.540 - 1.010
R-factor	0.1306
Rwork	0.130
R-free	0.15000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.062
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]	44.540	1.030
High resolution limit [Å]	1.010	1.010
Rpim	0.050	0.617
Number of reflections	126686	6233
<I/σ(I)>	8.2	0.8
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.997	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	2.0 M ammonium sulphate, 0.1 M Tris 8.0. Crystal was soaked in 12.5 mM avibactam for 3 hours before washing for 50 s in wells containing 10 uL crystallisation reagent supplemented with glycerol but without avibactam.