9TOF

CTX-M-15 class A beta-lactamase mixed with avibactam for 3 hours, then washed for 300 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	44.430, 45.587, 117.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 1.240
R-factor	0.1649
Rwork	0.163
R-free	0.19710
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.040
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]	44.430	1.260
High resolution limit [Å]	1.240	1.240
Rpim	0.057	0.951
Number of reflections	68594	3335
<I/σ(I)>	6.3	0.3
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	0.998	0.308

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 300 s in wells containing 10 uL crystallisation reagent supplemented with glycerol but without avibactam.