4QG7

S.aureus TMK in complex with a potent inhibitor compound 18, 2-(3-CHLOROPHENOXY)-3-METHOXY-4-{[(3S)-3-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)PIPERIDIN-1-YL]METHYL}BENZOIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	140
Detector technology	CCD
Collection date	2010-08-17
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	46.040, 90.450, 48.370
Unit cell angles	90.00, 102.10, 90.00

Refinement procedure

Resolution	45.220 - 1.670
R-factor	0.1886
Rwork	0.187
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house apostate
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.450	90.450	1.760
High resolution limit [Å]	1.670	5.280	1.670
Rmerge		0.018	0.349
Total number of observations		4448	5139
Number of reflections	40350
<I/σ(I)>	14.4	22.2	2.3
Completeness [%]	89.8	98.7	47
Redundancy	2.8	3.1	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	To obtain the inhibitor bound crystal form of TMK-S.aureus crystals were initially grown in the absence of compound using the sitting drop method at 293 K with a reservoir solution of 100 mM PCPT (propionate-cacodylate-bistris propane buffer) pH 7-8, 21-24% PEG 3350, 200 mM Mg2Cl using 1:1 protein:reservoir solution with the protein solution at 13 mg/mL. Crystals were harvested and soaked overnight in a solution containing 100 mM PCPT, 35% PEG 3350, 200 mM Mg2Cl and 1-2 mM or compound from a 100 mM DMSO stock. After soaking the crystals were cryoprotected by soaking for 15 minutes in compound-soak solution supplemented with 20% ethylene glycol., VAPOR DIFFUSION, SITTING DROP