1J3K

Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	59.679, 158.093, 165.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.980 - 2.090 *
R-factor	0.184
Rwork	0.182
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	23.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.000	2.140
High resolution limit [Å]	2.090	2.090
Rmerge	0.055 *	0.280 *
Total number of observations	661139 *
Number of reflections	90060
<I/σ(I)>	9
Completeness [%]	97.5	90.4
Redundancy	7.3

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)