6AOI

Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine (TRC-2528)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979282
Spacegroup name	P 21 21 21
Unit cell lengths	53.437, 145.053, 174.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.970
R-factor	0.22006
Rwork	0.217
R-free	0.27557
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eil
RMSD bond length	0.007
RMSD bond angle	1.135
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0016)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.080
High resolution limit [Å]	2.970	2.970
Rmerge	0.114	0.596
Number of reflections	26892
<I/σ(I)>	9.8
Completeness [%]	91.7
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	0.2 M ammonium citrate, pH 4.6, 15% PEG3350