6N1T

Toxoplasma gondii TS-DHFR in complex with selective inhibitor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979282
Spacegroup name	P 21 21 21
Unit cell lengths	53.209, 144.343, 174.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.500
R-factor	0.2015
Rwork	0.198
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eil
RMSD bond length	0.008
RMSD bond angle	1.118
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.630
High resolution limit [Å]	3.500	3.500
Rmerge	0.138	0.138
Rmeas	0.153	0.585
Rpim	0.065	0.255
Number of reflections	11564	1195
<I/σ(I)>	12
Completeness [%]	62.7	66.2
Redundancy	4.7	4.4
CC(1/2)		0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	Compound 3, NADPH, PDDF, and dUMP were combined with protein and then mixed with 0.2M diammonium citrate pH 4.6 and 15% PEG3350