5JAZ

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC51 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	51.768, 56.543, 87.000
Unit cell angles	103.66, 103.34, 100.18

Refinement procedure

Resolution	30.000 - 1.400
R-factor	0.18649
Rwork	0.185
R-free	0.20721
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5JAZ (LC51)
RMSD bond length	0.008
RMSD bond angle	1.198
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.360	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.037	0.778
Number of reflections	172755
<I/σ(I)>	7.5	1.3
Completeness [%]	96.9	95.3
Redundancy	3.6	3.5
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10% PEG 4000, 20% glycerol 0.1M bicine Trizma pH 8.5 0.02M each of the carboxylic acids: sodium formate ammonium acetate trisodiumm citrate sodium potassium tartrate sodium oxamate