3QG2

Plasmodium falciparum DHFR-TS qradruple mutant (N51I+C59R+S108N+I164L, V1/S) pyrimethamine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-11
Detector	Nonius Kappa CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.486, 155.272, 164.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 2.300
Rwork	0.198
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3j
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	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.088	0.059	0.542
Number of reflections	74012
<I/σ(I)>	14
Completeness [%]	99.1	100	91.6

Crystallization Conditions

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