6O9S

Crystal structure of Staphylococcus aureus MecR1 antibiotic-sensor domain in complex with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-15
Detector	RAYONIX MX-300
Wavelength(s)	0.9840
Spacegroup name	P 41 21 2
Unit cell lengths	58.672, 58.672, 147.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.927 - 1.590
R-factor	0.1594
Rwork	0.158
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iwb
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.930	1.620
High resolution limit [Å]	1.590	1.590
Rmerge	0.049	0.526
Rmeas	0.053	0.599
Rpim	0.020	0.275
Number of reflections	35378	1610
<I/σ(I)>	20.5
Completeness [%]	99.2	91.1
Redundancy	6.7	4.2
CC(1/2)	0.999	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	2.5 M ammonium sulphate, 50 mM HEPES pH 7.5, 1 mM oxacillin