4RAC

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	2013-01-01
Detector	ADSC QUANTUM 270
Wavelength(s)	0.95369
Spacegroup name	P 1 21 1
Unit cell lengths	52.823, 114.801, 67.661
Unit cell angles	90.00, 98.33, 90.00

Refinement procedure

Resolution	41.440 - 2.050
R-factor	0.1963
Rwork	0.194
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.167
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]	41.440
High resolution limit [Å]	2.050
Number of reflections	48031
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		1 M sodium/potassium tartrate, 0.2 M NaCl, 0.1 M imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP