1J3J

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Detector	BRANDEIS - B4
Wavelength(s)	1.0414
Spacegroup name	P 21 21 21
Unit cell lengths	56.343, 154.999, 164.001
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.830 - 2.300
R-factor	0.2
Rwork	0.198
R-free	0.23100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	23.700 *
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.830	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.063 *	0.240 *
Total number of observations	214956 *
Number of reflections	62528
<I/σ(I)>	6.6
Completeness [%]	90.1	77.2
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	4.6	298	PEG 4000, ammonium acetate, sodium acetate, pH 4.6, microbatch under oil, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	10 (mg/ml)
2	1	1	sodium acetate	0.1 (mM)	pH4.6
3	1	1	PEG4000	25 (%(w/v))
4	1	1	ammonium acetate	0.2 (M)