3UM6

Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-17
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.696, 155.549, 164.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.110 - 2.650
R-factor	0.203
Rwork	0.203
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.400
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]	30.000	30.000	2.740
High resolution limit [Å]	2.650	5.700	2.650
Rmerge	0.079	0.053	0.355
Number of reflections	43621
<I/σ(I)>	23.6
Completeness [%]	99.9	99.9	99.7
Redundancy	8.1	13	3.6

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