6LHJ

Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) 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	57.277, 156.483, 164.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.400
Rwork	0.173
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.010
RMSD bond angle	1.696
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.470
High resolution limit [Å]	2.400	2.400
Number of reflections	58202	4264
<I/σ(I)>	15.7
Completeness [%]	99.1
Redundancy	5.7
CC(1/2)	0.994	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	0.1M sodium acetate, pH 4.6, 0.2M ammonium acetate, 25% PEG 4000