6U2S

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	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977
Spacegroup name	C 1 2 1
Unit cell lengths	149.202, 37.769, 77.914
Unit cell angles	90.00, 119.80, 90.00

Refinement procedure

Resolution	67.610 - 1.500
R-factor	0.1636
Rwork	0.162
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lkf
RMSD bond length	0.019
RMSD bond angle	1.884
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.610	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.054	0.270
Number of reflections	59415	3824
<I/σ(I)>	9.7	4.4
Completeness [%]	97.8	84.7
Redundancy	3.2	3
CC(1/2)	0.989	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	10 mg/mL protein in 10 mM fos-choline 14, 30 mM beta-OG, 10 mM sodium acetate, pH 5.4 against reservoir solution of 28% PEG400, 0.2 M magnesium chloride, 0.1 M HEPES, pH 7.5