8DE2

TEM-1 beta-lactamase A237Y mutant covalently bound to avibactam, a room temperature structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	297
Detector technology	PIXEL
Collection date	2022-05-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	60.930, 86.070, 96.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.330 - 2.450
R-factor	0.2486
Rwork	0.204
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1erm
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.330	39.330	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.152	0.028	0.978
Rmeas	0.167	0.031	1.073
Number of reflections	35092	433	2004
<I/σ(I)>	8.54	39.78	1.79
Completeness [%]	94.9	97.1	73.5
Redundancy	6.025	5.758	5.812
CC(1/2)	0.998	0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	PEG3350, HEPES(4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid)