4DPH

Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P65 and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-12-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	57.951, 156.447, 164.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.660 - 2.380
R-factor	0.2222
Rwork	0.219
R-free	0.28640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j3k
RMSD bond length	0.014
RMSD bond angle	1.489
Data reduction software	d*TREK (7.1SSI)
Data scaling software	d*TREK (7.1SSI)
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.710	56.710	2.470
High resolution limit [Å]	2.380	5.130	2.380
Rmerge	0.055	0.022	0.290
Total number of observations		20068	16535
Number of reflections	60551
<I/σ(I)>	6.9	16.4	2
Completeness [%]	95.8	96.7	83.3
Redundancy	1.73	1.73	1.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.5	297	PEG4000, NH4OAc, pH 4.5, Microbatch, temperature 297K