4H97

Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M)

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	2010-09-09
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	118.000, 118.000, 39.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.100 - 2.200
R-factor	0.2643
Rwork	0.264
R-free	0.28440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.006
RMSD bond angle	1.105
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]	25.100	25.100	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.093	0.053	0.555
Total number of observations		20548	19880
Number of reflections	28587
<I/σ(I)>	14	34.7	4.2
Completeness [%]	99.9	99.9	100
Redundancy	6.89	6.64	7.05

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