3UM8

Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-30
Detector	Nonius Kappa CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	58.761, 157.538, 164.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.160 - 2.600
Rwork	0.212
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.050	0.033	0.310
Number of reflections	47286
<I/σ(I)>	22.4
Completeness [%]	98.4	99.2	93.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	297	0.1mM sodium acetate, 25% (w/v) PEG 4000, 0.2M ammonium acetate, pH 4.6, microbatch, temperature 297K