3T6Y

5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.072
Spacegroup name	P 41
Unit cell lengths	76.830, 76.830, 106.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.960 - 2.600
R-factor	0.15441
Rwork	0.151
R-free	0.21761
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vyq
RMSD bond length	0.016
RMSD bond angle	2.016
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.960	37.960
High resolution limit [Å]	2.600	2.600
Rmerge	0.012
Number of reflections	19028
<I/σ(I)>	10.7
Completeness [%]	100.0	100
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	2.2M Ammonium sulphate, 0.2M di-sodium phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K