8DE0

TEM-1 beta-lactamase covalently bound to avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	60.650, 83.690, 95.570
Unit cell angles	90.00, 90.19, 90.00

Refinement procedure

Resolution	38.330 - 1.720
R-factor	0.1741
Rwork	0.173
R-free	0.19810
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]	38.330	38.330	1.770
High resolution limit [Å]	1.720	7.740	1.730
Rmerge	0.190	0.057	1.647
Rmeas	0.197	0.059	1.724
Number of reflections	99749	1156	7221
<I/σ(I)>	9.06	31.01	1.62
Completeness [%]	99.0	98.8	97.7
Redundancy	13.511	13.719	11.207
CC(1/2)	0.998	0.999	0.671

Crystallization Conditions

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