6U33

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	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	123.611, 48.732, 66.731
Unit cell angles	90.00, 120.85, 90.00

Refinement procedure

Resolution	57.290 - 1.750
R-factor	0.1769
Rwork	0.175
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lkf
RMSD bond length	0.019
RMSD bond angle	1.875
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.300	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.055	0.297
Number of reflections	32045	1505
<I/σ(I)>	15.8	3.7
Completeness [%]	92.6	58.7
Redundancy	3	2.3
CC(1/2)	0.984	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	12 mg/mL protein in 10 mM sodium acetate, pH 5.4 against reservoir solution of 20% PEG2000 MME, 10 mM nickel chloride, 0.1 M Tris-HCl, pH 8.5