6U3F

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	P 32 2 1
Unit cell lengths	49.249, 49.249, 266.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.490 - 1.780
R-factor	0.1792
Rwork	0.178
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pvl
RMSD bond length	0.017
RMSD bond angle	2.438
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]	89.000	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.035	0.109
Number of reflections	37358	2428
<I/σ(I)>	18.9	20
Completeness [%]	99.7	98.2
Redundancy	9.4	9.2
CC(1/2)	0.999	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	10 mg/mL protein in 10 mM sodium acetate, pH 5.4, 10 mM Fos-Choline 14, 30 mM beta-OG against reservoir solution of 2.6 M ammonium sulfate, 5% PEG400, 0.1 M HEPES, pH 8.5