4RAN

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
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	66.090, 95.367, 139.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.005 - 2.549
R-factor	0.2017
Rwork	0.198
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.698
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]	41.530
High resolution limit [Å]	2.260
Number of reflections	29382
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			20% PEG 3000, 0.2 M calcium acetate, VAPOR DIFFUSION, HANGING DROP