5XIJ

Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with Inhibitor 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	76.848, 93.158, 91.012
Unit cell angles	89.81, 104.52, 99.60

Refinement procedure

Resolution	40.360 - 2.500
R-factor	0.18308
Rwork	0.180
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twa
RMSD bond length	0.014
RMSD bond angle	1.693
Data reduction software	MxCuBE
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.082	0.016	0.696
Rmeas	0.094	0.018	0.810
Rpim	0.047	0.009	0.413
Total number of observations	325216
Number of reflections	82049		4050
<I/σ(I)>	8.5
Completeness [%]	98.7	99.4	97.8
Redundancy	4	3.9	3.8
CC(1/2)		0.999	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	10%(w/v) PEG 8K, 20%(v/v) ethylene glycol, 0.03M of each ethylene glycol and 0.1M bicine/Trizma base