5JMP

Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC57 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	51.718, 56.580, 85.660
Unit cell angles	104.13, 103.33, 100.12

Refinement procedure

Resolution	35.000 - 1.700
R-factor	0.17955
Rwork	0.178
R-free	0.20824
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	LC51 5jaz
RMSD bond length	0.008
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.370	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.095	0.602
Number of reflections	95608
<I/σ(I)>	7.4
Completeness [%]	97.8	96.6
Redundancy	3.6	3.7

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, 0.1 M MES/imidazole pH6.5 0.02M amino amino acid ( 0.2M sodium L-glutamate, 0.2M DL-alanine, 0.2M glycine, 0.2M DL-lysine HCL, 0.2M DL serine)