7LNR

Structure of the avibactam-CDD-1 120 minute complex in imidazole and MPD

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	2020-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 43 3 2
Unit cell lengths	124.083, 124.083, 124.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.240 - 1.830
R-factor	0.199
Rwork	0.197
R-free	0.23380
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6edm
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.240	1.870
High resolution limit [Å]	1.830	1.830
Rmeas	0.099
Rpim	0.020	0.402
Number of reflections	29368	1759
<I/σ(I)>	21.5	2
Completeness [%]	99.9
Redundancy	25.7
CC(1/2)	0.999	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, 2.4 M ammonium sulfate