4QGH

S.aureus TMK in complex with potent inhibitor compound 47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	140
Detector technology	CCD
Collection date	2011-03-30
Detector	RAYONIX MX-225
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	45.639, 90.140, 50.455
Unit cell angles	90.00, 99.37, 90.00

Refinement procedure

Resolution	28.360 - 1.780
R-factor	0.1779
Rwork	0.176
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	PROCESS
Data scaling software	SCALA (3.3.16)
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.297	29.297	1.880
High resolution limit [Å]	1.781	5.630	1.780
Rmerge		0.021	0.168
Number of reflections	37864
<I/σ(I)>	20.3	25.8	4.6
Completeness [%]	98.5	92.7	96.7
Redundancy	3.5	3.5	3.4

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