3F0X

Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine

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	79.048, 79.048, 108.727
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.530 - 2.600
R-factor	0.214
Rwork	0.212
R-free	0.25500
Structure solution method	FOURIER SYNTHESIS
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	0.011
RMSD bond angle	1.627
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]	39.530	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.075	0.286
Number of reflections	5893
<I/σ(I)>	4.2	4.3
Completeness [%]	93.4	85.3
Redundancy	8.3	2.3

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