3SH2

Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine (UCP120J)

Experimental procedure

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	86.163, 86.163, 103.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.320 - 2.999
R-factor	0.2181
Rwork	0.216
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Sa DHFR bound to folate and NADPH (Dale et al. 1997)
RMSD bond length	0.006
RMSD bond angle	0.983
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]	37.320	3.100
High resolution limit [Å]	2.999	2.999
Rmerge	0.173	0.490
Number of reflections	7931
<I/σ(I)>	20.2	3.2
Completeness [%]	99.9	100
Redundancy	5.6	5.4

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