1IA3

Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW995)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1988-08-30
Detector	XENTRONICS
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 - 1.780
R-factor	0.16
Rwork	0.160
Structure solution method	DIRECT REPLACEMENT
Starting model (for MR)	CANDIDA ALBICANS DHFR (PDB ENTRY 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	1.850
High resolution limit [Å]	1.750	1.750
Rmerge	0.055	0.269
Number of reflections	36058
<I/σ(I)>	16.18	2.23
Completeness [%]	90.1	60.4
Redundancy	3.24	1.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	DIHYDRO-NICOTINAMIDE-ADENINE- DINUCLEOTIDE PHOSPHATE (NADPH),5-[(4-TERT-BUTYLPHENYL) SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW995), PEG-3350, POTASSIUM 4-MORPHILINEERHANESULFONIC ACID, DITHIOTHREITOL A THREE-FOLD EXCESS OF GW995 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 GW995, 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 (%)