6U3T

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	2017-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 4 2 2
Unit cell lengths	136.180, 136.180, 166.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.820 - 2.790
R-factor	0.1996
Rwork	0.197
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yhd
RMSD bond length	0.003
RMSD bond angle	0.956
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]	43.820	2.870
High resolution limit [Å]	2.790	2.800
Rmerge	0.135	0.912
Number of reflections	19666	1262
<I/σ(I)>	5.4	2.4
Completeness [%]	99.8	99.1
Redundancy	12.7	10.4
CC(1/2)	0.956	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	10 mg/mL protein in 10 mM sodium acetate, pH 5.4, 5 mM Fos-Choline-14, 40 mM beta-OG, 0.4 mM Deoxy-Big CHAP against reservoir solution of 1.5 M ammonium sulfate, 0.25 M potassium sodium tartrate, 0.1 M sodium citrate, pH 6.0