3FQ0

Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77.2
Detector technology	CCD
Collection date	2008-02-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.080900
Spacegroup name	P 61 2 2
Unit cell lengths	79.213, 79.213, 108.015
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.940 - 1.690
R-factor	0.218
Rwork	0.217
R-free	0.25000
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	Sa F98Y DHFR bound to Folate and NADPH (Dale et al. J.Mol.Biol. 1997 structure not deposited in the PDB)
RMSD bond length	0.008
RMSD bond angle	1.275
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.940	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.036	0.245
Number of reflections	21315
<I/σ(I)>	7.2	2.2
Completeness [%]	97.9	79.4
Redundancy	9.3	3.7

Crystallization Conditions

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