4QGA

S.aureus TMK in complex with potent inhibitor compound 19, 2-(3-CHLOROPHENOXY)-3-FLUORO-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	2010-04-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	45.780, 90.841, 48.221
Unit cell angles	90.00, 102.88, 90.00

Refinement procedure

Resolution	21.050 - 1.940
R-factor	0.1932
Rwork	0.192
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.100
RMSD bond angle	1.010
Data reduction software	PROCESS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.050	2.440	2.010
High resolution limit [Å]	1.940	2.300	1.940
Rmerge	0.072	0.145	0.233
Number of reflections	26829
<I/σ(I)>	17.4	9.6	4.1
Completeness [%]	94.3	95.8	87.7
Redundancy	2.5	2.5	2

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