5JO0

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese

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	PIXEL
Collection date	2015-04-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.94572
Spacegroup name	P 1
Unit cell lengths	51.755, 55.951, 85.619
Unit cell angles	103.44, 103.03, 100.49

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.17749
Rwork	0.176
R-free	0.20640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5JAZ (lc51)
RMSD bond length	0.008
RMSD bond angle	1.239
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.081	0.710
Number of reflections	77884
<I/σ(I)>	7.4	1.7
Completeness [%]	95.3	94.9
Redundancy	3.1	3.1
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 4000, 20% glycerol 0.1M MOPS/HEPES-Na pH 7.5 0.03M of each NPS (0.3M sodium nitrate, 0.3M disodium hydrogen phosphate, 0.3M ammonium sulfate)