1IA1

Candida albicans dihydrofolate reductase complexed with dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE (GW997)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1988-04-28
Detector	XENTRONICS
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	76.910, 67.280, 38.490
Unit cell angles	90.00, 93.07, 90.00

Refinement procedure

Resolution	10.000 - 1.700
R-factor	0.156
Rwork	0.156
Structure solution method	DIRECT REPLACEMENT
Starting model (for MR)	Candida albicans DHFR NADPH complex (1AI9)
RMSD bond length	0.021
RMSD bond angle	0.034
Data reduction software	X-GEN
Data scaling software	X-GEN
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.810
High resolution limit [Å]	1.700	1.700
Rmerge	0.050	0.224
Number of reflections	34713
<I/σ(I)>	21.26	2.15
Completeness [%]	81.8	41.1 *
Redundancy	3.26	2.31

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH), 5-(phenysulfanyl)-2,4-quinazolinediamine (GW997), PEG-3350, Potassium 4-morphilineerhanesulfonic acid, dithiothreitol (DTT) a three-fold excess of GW997 and three-fold excess of NADPH was added to the C. albicans DHFR solution and let stand 277K overnight. 17-20 mg/ml C. albicans DHFR in 50 uM NADPH, 20 mm KMES, 1 mm DTT, PH 6.5 was mixed with an equal part of 26-34% PEG-3350, the reservoir solution., VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	17-20 (mg/ml)
2	1	drop	KMES	50 (mM)
3	1	drop	NADPH	1 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	reservoir	PEG3350	26-34 (%)