2AAW

Studies on ligand binding and enzyme inhibition of Plasmodium falciparum glutathione S-transferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93927
Spacegroup name	P 21 21 21
Unit cell lengths	61.170, 69.990, 123.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.990 - 2.400
R-factor	0.194
Rwork	0.194
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1okt
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	CAD4
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.990	2.550
High resolution limit [Å]	2.400	2.400
Number of reflections	20939
Completeness [%]	97.7	84.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG400, CaCl2, NaHepes, S-hexylglutathione, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K