7F3Z

Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS IV
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-06-13
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.332, 153.739, 164.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.782 - 2.600
Rwork	0.198
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qgt
RMSD bond length	0.008
RMSD bond angle	1.602
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.540	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	43724	3746
<I/σ(I)>	10.1
Completeness [%]	97.0
Redundancy	4.17
CC(1/2)	0.994	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		297	28.5% PEG4000, 0.8 M CH3COONH4 0.08 M CH3COONa