3UM5

Double mutant (A16V+S108T) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-T9/94) complexed with pyrimethamine, NADPH, and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-20
Detector	Nonius Kappa CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.529, 155.119, 165.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.280 - 2.400
R-factor	0.202
Rwork	0.202
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3i
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.400
Number of reflections	57153

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.6	297	0.1mM SODIUM ACETATE, 25% (W/V) PEG 4000, 0.2M AMMONIUM ACETATE, PH 4.6, EVAPORATION, temperature 297K