5JMW

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC50 and manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979490
Spacegroup name	P 1
Unit cell lengths	51.430, 56.193, 86.046
Unit cell angles	103.57, 103.07, 100.40

Refinement procedure

Resolution	28.000 - 1.550
R-factor	0.18143
Rwork	0.180
R-free	0.20204
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5JAZ (LC51)
RMSD bond length	0.007
RMSD bond angle	1.176
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.960	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.071	0.490
Number of reflections	123676
<I/σ(I)>	10.2	1.7
Completeness [%]	96.4	87.9
Redundancy	3.6	3.3
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	12.5% W/V PEG 1000, 12.5% PEG 3350, 12.5% v/v MPD 0.03M of each ethylene glycol 0.1M MOPS/HEPES-Na pH 7.5 (0.3M diethyleneglycol, 0.3M triethyleneglycol, 0.3M tetraethyleneglycol, 0.3M pentaethyleneglycol)