8EHH

Crystal structure of the class A extended-spectrum beta-lactamase CTX-M-96 in complex with relebactam at 1.03 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.885601
Spacegroup name	P 21 21 21
Unit cell lengths	44.480, 45.590, 117.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 1.030
R-factor	0.1393
Rwork	0.139
R-free	0.15500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zny
RMSD bond length	0.010
RMSD bond angle	1.188
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.510	1.067
High resolution limit [Å]	1.030	1.030
Rmeas	0.050	0.200
Number of reflections	117183	17282
<I/σ(I)>	30.09	7
Completeness [%]	98.5	90.8
Redundancy	11.7	7.2
CC(1/2)	0.990	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	294	1.55 M sodium chloride + 1.55 M ammonium sulfate