4H96

Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)

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	2010-10-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	118.665, 118.665, 39.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.530 - 2.600
R-factor	0.2486
Rwork	0.248
R-free	0.26480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.006
RMSD bond angle	0.801
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]	37.530	37.530	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.113	0.060	0.555
Total number of observations		12447	11844
Number of reflections	17831
<I/σ(I)>	9	20.2	2.8
Completeness [%]	99.9	99.8	99.9
Redundancy	6.61	6.44	6.75

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