4KY4

Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Detector technology	PIXEL
Collection date	2012-11-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 1
Unit cell lengths	53.539, 145.122, 176.159
Unit cell angles	89.97, 89.95, 89.89

Refinement procedure

Resolution	48.280 - 2.790
R-factor	0.2222
Rwork	0.220
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eil
RMSD bond length	0.012
RMSD bond angle	1.636
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	48.280
High resolution limit [Å]	2.790
Number of reflections	121332
Completeness [%]	94.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	18% PEG 3350, 0.1 M Potassium Formate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	18% PEG 3350, 0.1 M Potassium Formate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K