3SGY

Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1006)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	77.2
Detector technology	CCD
Collection date	2010-05-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1000
Spacegroup name	P 61
Unit cell lengths	78.826, 78.826, 107.277
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.180 - 2.598
R-factor	0.2165
Rwork	0.214
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Sa DHFR bound to Folate and NADPH (Dale et al. 1997)
RMSD bond length	0.008
RMSD bond angle	1.246
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.180	2.640
High resolution limit [Å]	2.598	2.598
Rmerge	0.082	0.291
Number of reflections	11379
<I/σ(I)>	31.1	5.5
Completeness [%]	97.3	98.8
Redundancy	5.7	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	15 % PEG 10000, 150 mM sodium acetate, 100 mM MES pH 6.5, 5 % butyrlactone, VAPOR DIFFUSION, HANGING DROP, temperature 277K