3EEL

Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)prop-1-ynyl]-6-methylpyrimidine(UCP11153TM) and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Detector technology	CCD
Collection date	2008-02-27
Spacegroup name	P 41
Unit cell lengths	42.830, 42.830, 230.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.840 - 1.950
R-factor	0.174
Rwork	0.171
R-free	0.24300
RMSD bond length	0.032
RMSD bond angle	2.839
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.800	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	28869
<I/σ(I)>	17.6	2
Redundancy	4	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	PEG4000, MgCl2, pH 8.5, vapor diffusion, hanging drop, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	PEG4000, MgCl2, pH 8.5, vapor diffusion, hanging drop, temperature 277K