7MEG

CDD-1 beta-lactamase in imidazole/MPD 30 minute avibactam complex

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	2020-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 43 3 2
Unit cell lengths	123.571, 123.571, 123.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.080 - 1.800
R-factor	0.1894
Rwork	0.187
R-free	0.23190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.100	1.840
High resolution limit [Å]	1.800	1.800
Rmeas	0.099
Rpim	0.019	0.486
Number of reflections	30502	1757
<I/σ(I)>	22.6	1.7
Completeness [%]	100.0
Redundancy	25.7
CC(1/2)	1.000	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M HEPES pH 7.0, 2.4 M ammonium sulfate