7F9U

Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and Halofuginone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 43
Unit cell lengths	76.573, 76.573, 403.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.573 - 2.800
R-factor	0.1659
Rwork	0.164
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xiq
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.930	2.850
High resolution limit [Å]	2.800	2.800
Number of reflections	56889	2092
<I/σ(I)>	10.6	4.4
Completeness [%]	100.0	99.7
Redundancy	14.1	14.2
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.06 M Divalents (0.3M Magnesium chloride hexahydrate, 0.3M Calcium chloride dihydrate ), 0.1 M Buffer (Sodium HEPES, MOPS), 30% v/v Precipitant (40% v/v Ethylene glycol, 20% w/v PEG 8000)