8DE1

TEM-1 beta-lactamase A237Y mutant 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	60.610, 83.570, 95.860
Unit cell angles	90.00, 90.44, 90.00

Refinement procedure

Resolution	38.300 - 1.560
R-factor	0.2072
Rwork	0.206
R-free	0.22140
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]	38.300	38.300	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.201	0.074	1.829
Rmeas	0.209	0.077	1.905
Total number of observations	1825471
Number of reflections	135097	1576	9774
<I/σ(I)>	7.97	24.82	1.59
Completeness [%]	99.5	99.1	97.4
Redundancy	13.512	12.982	12.65
CC(1/2)	0.998	0.999	0.733

Crystallization Conditions

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