1M79

Candida albicans Dihydrofolate Reductase Complexed with Dihydro-Nicotinamide-Adenine-Dinucleotide Phosphate (NADPH) and 5-(4-methoxyphenoxy)-2,4-quinazolinediamine (GW1466)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1989-03-16
Detector	XENTRONICS
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	77.090, 67.030, 38.500
Unit cell angles	90.00, 93.30, 90.00

Refinement procedure

Resolution	10.000 - 1.700
Rwork	0.145
Structure solution method	DIRECT REPLACEMENT
Starting model (for MR)	CANDIDA ALBICANS DHFR (PDB ENTRY 1AI9)
RMSD bond length	0.020
RMSD bond angle	0.031
Data reduction software	X-GEN
Data scaling software	X-GEN
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.064	0.198
Number of reflections	36008
<I/σ(I)>	21.1	3.7
Completeness [%]	83.5	99.9
Redundancy	2.45	1.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH), 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE (GW1466), PEG-3350, Potassium 4-morphilineethanesulfonic acid (MES), dithiothreitol (DTT), pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K