6LEV

Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-09
Detector	Nonius Kappa CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.703, 155.878, 164.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.644
Rwork	0.187
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.011
RMSD bond angle	1.762
Data reduction software	DENZO
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.690
High resolution limit [Å]	2.640	2.640
Rmerge	0.103	0.445
Number of reflections	45357	6232
<I/σ(I)>	10.8
Completeness [%]	90.6
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	297	0.1 mM sodium acetate pH 4.6, 25% (w/v) PEG 4000, 0.2 M ammonium acetate