3JSU

Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, 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	2008-01-31
Detector	Nonius Kappa CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	58.991, 157.375, 165.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.500 - 2.700
Rwork	0.206
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3k
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.390	2.800
High resolution limit [Å]	2.700	2.700
Rmerge		0.418
Number of reflections	43269
<I/σ(I)>	16
Completeness [%]	99.7	98.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, microbatch	4.5	297	PEG4000, NH4OAc, pH 4.5, vapor diffusion, microbatch, temperature 297K