4HOF

Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-26
Detector	ADSC QUANTUM 4r
Wavelength(s)	0.97916
Spacegroup name	P 1 21 1
Unit cell lengths	37.931, 66.662, 75.417
Unit cell angles	90.00, 93.13, 90.00

Refinement procedure

Resolution	20.440 - 1.760
R-factor	0.1812
Rwork	0.180
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.006
RMSD bond angle	1.305
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.070	0.055	0.203
Number of reflections	37060
<I/σ(I)>	18.7
Completeness [%]	99.7	96.8	99.1
Redundancy	4	3.5	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	PEG 3350, KMES, glycine, pH 6.5, vapor diffusion, hanging drop, temperature 277K