7F3Y

Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	56.678, 154.403, 164.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.577 - 2.252
Rwork	0.182
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qgt
RMSD bond length	0.009
RMSD bond angle	1.613
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.250	2.250
Number of reflections	66860	6268
<I/σ(I)>	12.5
Completeness [%]	96.9
Redundancy	6.6
CC(1/2)	0.994	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		297	PEG3350, litium chloride, sodium acetate