4HOE

Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111E)

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	38.003, 66.538, 75.795
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	20.500 - 1.760
R-factor	0.1832
Rwork	0.181
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.006
RMSD bond angle	1.272
Data reduction software	HKL-2000
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	0.063	0.048	0.202
Number of reflections	37088
<I/σ(I)>	18.9
Completeness [%]	98.1	95.6	87.4
Redundancy	3.7	3.5	3.6

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