5XII

Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with inhibitor 6

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	2015-03-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9797
Spacegroup name	P 1
Unit cell lengths	76.600, 90.730, 92.996
Unit cell angles	89.94, 99.37, 104.31

Refinement procedure

Resolution	40.290 - 2.170
R-factor	0.1773
Rwork	0.175
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twa
RMSD bond length	0.012
RMSD bond angle	1.547
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	2.210
High resolution limit [Å]	2.170	5.890	2.170
Rmerge	0.041	0.011	0.479
Rmeas	0.052	0.013	0.612
Rpim	0.031	0.008	0.376
Total number of observations	337845
Number of reflections	123090		5878
<I/σ(I)>	11
Completeness [%]	98.1	99.3	93.5
Redundancy	2.7	2.7	2.6
CC(1/2)		0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	10%(w/v) PEG 8K, 20%(v/v) ethylene glycol, 0.03M of each divalent cation and 0.1M MOPS/HEPES-Na