3LG4

Staphylococcus aureus V31Y, F92I mutant dihydrofolate reductase complexed with NADPH and 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

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	2009-08-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99700
Spacegroup name	P 61
Unit cell lengths	88.752, 88.752, 103.167
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.840 - 3.150
R-factor	0.2614
Rwork	0.260
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.007
RMSD bond angle	1.219
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]	42.840	3.231
High resolution limit [Å]	3.150	3.150
Rmerge	0.061	0.379
Number of reflections	6839
<I/σ(I)>	14.5	2.96
Completeness [%]	91.2	99.7
Redundancy	5	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	15% (w/v) PEG 10000, 150 mM sodium acetate, 100 mM MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K