7F9S

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	116.510, 73.650, 75.030
Unit cell angles	90.00, 111.39, 90.00

Refinement procedure

Resolution	33.996 - 1.861
R-factor	0.1741
Rwork	0.172
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xiq
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.870	1.970
High resolution limit [Å]	1.860	1.860
Number of reflections	49540	7923
<I/σ(I)>	21.8	1.68
Completeness [%]	99.7	98.9
Redundancy	7
CC(1/2)	1.000	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2 mM Divalents (0.005M Manganese(II) chloride tetrahydrate, 0.005M Cobalt(II) chloride hexahydrate , 0.005M Nickel(II) chloride hexahydrate, 0.005M Zinc acetate dihydrate), 32.5 % v/v Precipitant (25% w/v PEG 4000, 40% w/v 1,2,6-Hexanetriol)