6N1S

Toxoplasma gondii TS-DHFR in complex with selective inhibitor 29

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	2016-07-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979150
Spacegroup name	P 21 21 21
Unit cell lengths	53.689, 145.522, 175.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.600 - 3.000
R-factor	0.2086
Rwork	0.207
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eil
RMSD bond length	0.010
RMSD bond angle	1.372
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	3.000	6.460	3.000
Rmerge	0.147	0.086	0.452
Rmeas	0.165	0.097	0.510
Rpim	0.072	0.043	0.228
Number of reflections	25031	2444	2508
<I/σ(I)>	7.1
Completeness [%]	87.8	79.4	90.7
Redundancy	4.9	5.1	4.8
CC(1/2)		0.983	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	293	Compound 29, NADPH, PDDF, and dUMP were combined with protein and then mixed with 0.1 M potassium formate buffer with 16% PEG3350