5JC1

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87260
Spacegroup name	P 1
Unit cell lengths	51.575, 56.459, 85.708
Unit cell angles	103.84, 103.25, 100.15

Refinement procedure

Resolution	30.000 - 1.650
R-factor	0.18068
Rwork	0.179
R-free	0.20379
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	LC51 pdb code: 5JAZ
RMSD bond length	0.008
RMSD bond angle	1.234
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.680	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.090	0.633
Number of reflections	103882
<I/σ(I)>	9	1.8
Completeness [%]	97.4	95.9
Redundancy	3.5	3.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	10% W/V PEG 8000, 20% V/V ethylene glycol, 0.1M MES/imidazole pH6.5 0.02M each monosaccharide, (D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, N-acetyl-D-glucosamine)