1M78

CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE (GW1225)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1988-03-29
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 - 1.710
R-factor	0.1557
Rwork	0.156
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	1.810
High resolution limit [Å]	1.710	1.710
Rmerge	0.054	0.234
Number of reflections	37244
<I/σ(I)>	17.6	2.1
Completeness [%]	91.5	60.55
Redundancy	3.118	1.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7.5	277	dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH), 5-chloryl-2,4,6-quinazolinetriamine (GW1225), PEG-3350, Potassium 4-morphilineethanesulfonic acid (MES), dithiothreitol (DTT), pH 7.50, LIQUID DIFFUSION, temperature 277K