6U3Y

Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 4 2 2
Unit cell lengths	139.097, 139.097, 246.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.690 - 2.040
R-factor	0.1845
Rwork	0.182
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b07
RMSD bond length	0.015
RMSD bond angle	2.239
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.700	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.098	0.981
Number of reflections	76882	3741
<I/σ(I)>	6.6	2.1
Completeness [%]	99.9
Redundancy	12.8
CC(1/2)	0.956	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	6.7 mg/mL LukF-PV, 6.3 mg/mL LukS-PV, 10 mM sodium acetate, pH 5.4, 15 mM Fos-Choline-14, 40 mM beta-OG against reservoir solution of 0.16 M magnesium formate