3RAS

Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate 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	2010-10-04
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	67.250, 65.179, 85.408
Unit cell angles	90.00, 101.28, 90.00

Refinement procedure

Resolution	33.450 - 2.550
R-factor	0.208
Rwork	0.208
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.450	2.600
High resolution limit [Å]	2.550	2.560
Number of reflections	22365
<I/σ(I)>	11.2	2.2
Completeness [%]	93.9	94.5
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	295	MtDXR (10 mg/mL) in 20 mM Tris, pH 7.5, 150 mM NaCl, 2% glycerol, 2 mM MnCl2, 3 mM NADPH was mixed with an equal volume of the crystallization buffer containing 0.2 M (NH4)2SO4, 25% polyethylene glycol 3350, and 0.1 M Bis-Tris, pH 5.7., VAPOR DIFFUSION, HANGING DROP, temperature 295K