3EEM

Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl)prop-1-ynyl]-6-methylpyrimidine(UCP111D26M) and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-27
Spacegroup name	P 41
Unit cell lengths	42.822, 42.822, 231.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.840 - 2.110
R-factor	0.172
Rwork	0.169
R-free	0.23000
RMSD bond length	0.023
RMSD bond angle	2.392
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.110	4.540	2.110
Rmerge	0.075	0.041	0.218
Number of reflections	22825
<I/σ(I)>	25.726
Completeness [%]	95.2	93.8	95.7
Redundancy	4.4	4.8	4.1

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