4RAQ

Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-05
Detector	ADSC QUANTUM 270
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	76.328, 92.605, 115.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.900 - 2.530
R-factor	0.1844
Rwork	0.177
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	92.610
High resolution limit [Å]	2.530
Number of reflections	27294
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		0.2 M calcium acetate, 0.1 M Tris-HCl, pH 7.5, 20% PEG3000, VAPOR DIFFUSION, HANGING DROP