4GAE

Crystal structure of plasmodium dxr in complex with a pyridine-containing inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2011-08-26
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	51.360, 77.280, 109.410
Unit cell angles	90.00, 91.50, 90.00

Refinement procedure

Resolution	44.640 - 2.300
R-factor	0.23
Rwork	0.230
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3au9
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.340	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.064	0.125
Number of reflections	34047
<I/σ(I)>	15.6	6.9
Completeness [%]	89.2	64.8
Redundancy	3.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	The protein solution containing 10 mg/mL PfDXR, 2 mM inhibitor, 3 mM NADPH, 2 mM MnCl2, 2 mM DTT, 50 mM Tris, pH 7.8 was mixed with an equal volume of the reservoir solution of 0.1 M Tris, pH 8.0, 20% PEG 3350, 0.3 M CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K