4H95

Candida albicans dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine (UCP1006)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-11-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	118.482, 118.856, 39.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.960 - 2.600
R-factor	0.2407
Rwork	0.240
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.006
RMSD bond angle	0.970
Data reduction software	d*TREK (9.9.8.8L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.020	53.020	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.115	0.058	0.507
Total number of observations		12163	10943
Number of reflections	17769
<I/σ(I)>	8.3	21.5	3
Completeness [%]	99.7	99.9	99.9
Redundancy	6.1	6.26	6.31

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