6U4P

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	C 1 2 1
Unit cell lengths	151.174, 134.616, 130.697
Unit cell angles	90.00, 91.84, 90.00

Refinement procedure

Resolution	37.800 - 2.490
R-factor	0.2139
Rwork	0.212
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u49
RMSD bond length	0.011
RMSD bond angle	1.988
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]	37.800	2.560
High resolution limit [Å]	2.490	2.490
Rmerge	0.061	0.515
Number of reflections	87452	6406
<I/σ(I)>	10.2	2.4
Completeness [%]	96.5	98.1
Redundancy	3.4	3.4
CC(1/2)	0.968	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	10 mg/mL protein in 10 mM sodium acetate, pH 5.4, 25 mM Fos-Choline-14, 40 mM beta-OG against reservoir solution of 1.9 M ammonium sulfate, 0.25 M potassium sodium tartrate, 0.1 M sodium citrate, pH 5.2