7VC2

Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L96 and L-proline in space group P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	77.100, 81.620, 104.880
Unit cell angles	90.00, 102.68, 90.00

Refinement procedure

Resolution	47.420 - 2.096
R-factor	0.1791
Rwork	0.177
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xif
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.420	2.230
High resolution limit [Å]	2.096	2.100
Number of reflections	145446	22375
<I/σ(I)>	13.5	1.9
Completeness [%]	99.6
Redundancy	6.9	6.8
CC(1/2)	1.000	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.12 M Ethylene glycols (0.3M Diethylene glycol, 0.3M Triethylene glycol, 0.3M Tetraethylene glycol, 0.3M Pentaethylene glycol), 0.1 M Buffer (Imidazole; MES monohydrate), 30% v/v Precipitant Mix (40% v/v Ethylene glycol, 20% w/v PEG 8000)