1M7A

CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f] quinazoline-1,3-diamine (GW557)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1989-05-06
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 - 1.760
R-factor	0.1506
Rwork	0.151
Structure solution method	DIRECT REPLACEMENT
Starting model (for MR)	CANDIDA ALBICANS DHFR (PDB ENTRY 1AI9)
RMSD bond length	0.021
RMSD bond angle	0.032
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	1.830
High resolution limit [Å]	1.760	1.760
Rmerge	0.055	0.193
Number of reflections	36247
<I/σ(I)>	18.55	2.77
Completeness [%]	94.9	72.76
Redundancy	3.18	1.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH), 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (GW557), PEG-3350, Potassium 4-morphilineethanesulfonic acid (MES), dithiothreitol (DTT), pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K