8EK9

Crystal structure of the class A carbapenemase CRH-1 in complex with avibactam at 1.4 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 1 21 1
Unit cell lengths	36.500, 73.790, 51.530
Unit cell angles	90.00, 92.64, 90.00

Refinement procedure

Resolution	42.220 - 1.400
R-factor	0.1957
Rwork	0.195
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eqi
RMSD bond length	0.010
RMSD bond angle	1.212
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.220	1.480
High resolution limit [Å]	1.400	1.400
Rmeas	0.033	1.007
Number of reflections	53514	8539
<I/σ(I)>	24.24	1.76
Completeness [%]	99.6	98.9
Redundancy	6.87	6.82
CC(1/2)	1.000	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	294	22% (w/v) PEG 4,000 + 0.2 M lithium chloride + 0.1 M Tris-HCl pH 7.6