5JNL

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC54 and manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97239
Spacegroup name	P 1
Unit cell lengths	51.473, 56.035, 86.041
Unit cell angles	103.10, 102.89, 100.90

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.17917
Rwork	0.178
R-free	0.19908
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5JAZ (LC51)
RMSD bond length	0.007
RMSD bond angle	1.191
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.550	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.076	0.800
Number of reflections	109929
<I/σ(I)>	10.1	1.6
Completeness [%]	94.3	92.7
Redundancy	3.7	3.8
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	LC54 - E11 10% PEG 4000, 20% glycerol 0.1M bicine Trizma pH 8.5 0.03M of each ethylene glycol (0.3M diethyleneglycol, 0.3M triethyleneglycol, 0.3M tetraethyleneglycol, 0.3M pentaethyleneglycol)