4RAO

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	76.602, 92.853, 114.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.407 - 1.871
R-factor	0.2019
Rwork	0.201
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.222
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]	46.430
High resolution limit [Å]	1.870
Number of reflections	68208
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1