4KYA

Crystal structure of non-classical TS inhibitor 3 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
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 1
Unit cell lengths	53.531, 145.079, 176.614
Unit cell angles	90.07, 89.96, 90.07

Refinement procedure

Resolution	46.657 - 3.263
R-factor	0.1854
Rwork	0.182
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eil
RMSD bond length	0.003
RMSD bond angle	0.765
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.657	3.348
High resolution limit [Å]	3.263	3.263
Number of reflections	81521
Completeness [%]	95.0	92.95

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