8S65

1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) as target for anti Toxoplasma gondii compounds: crystal structure, biochemical characterization and biological evaluation of inhibitors

Refinement Statistics

Experimental method: SOLUTION SCATTERING, X-RAY DIFFRACTION (2.56 Å)

Cell axes	159.524	159.524	75.873
Cell angles	90.00	90.00	120.00
Spacegroup	P 65
Resolution limits	66.50 - 2.56

Crystallization Conditions

crystal ID	method	pH	pH range	temperature	unit
1	VAPOR DIFFUSION, SITTING DROP			278

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.918402
Spacegroup name	P 65
Unit cell lengths	159.524, 159.524, 75.873
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.500 - 2.560
R-factor	0.1956
Rwork	0.194
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.026
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.500	2.610
High resolution limit [Å]	2.560	2.560
Number of reflections	35431	3503
<I/σ(I)>	11.5	1.17
Completeness [%]	99.0
Redundancy	1.9
CC(1/2)	0.999	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	200 mM Na citrate tribasic, 27% PEG smear low, 150 mM HEPES pH 7.8