1AOE

CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE (GW345)

Experimental procedure

Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1987-08-09
Detector	SIEMENS
Spacegroup name	P 1 21 1
Unit cell lengths	77.910, 67.280, 38.490
Unit cell angles	90.00, 93.07, 90.00

Refinement procedure

Resolution	10.000 - 1.600
Rwork	0.155
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	XENGEN
Data scaling software	XENGEN
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.046 *	0.235 *
Total number of observations	139612 *
Number of reflections	45668
<I/σ(I)>		3.06
Completeness [%]	91.7	53
Redundancy	3.06	1.59

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	4 *	A THREE-FOLD EXCESS OF GW345 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 GW345, 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.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	17-20 (mg/ml)
2	1	reservoir	PEG3350	26-34 (%)