5JBI

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 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	51.657, 56.397, 85.919
Unit cell angles	103.60, 102.96, 100.46

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.18089
Rwork	0.179
R-free	0.21014
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5jaz
RMSD bond length	0.008
RMSD bond angle	1.213
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.780	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.092	0.762
Number of reflections	95833
<I/σ(I)>	7.9	1.8
Completeness [%]	97.8	96.5
Redundancy	3.6	3.5
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	10% PEG 8000, 20%ethylene glycol 0.1M MES/imidazole, pH 6.5 0.02M each alcohol: 1,6-hexanediol 1-butanol (RS)-1,2-propanediol 2-propanol 1,4-butanediol 1,3-propanediol