5XIH

Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with inhibitor 5

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	76.710, 90.763, 93.034
Unit cell angles	89.71, 80.58, 75.77

Refinement procedure

Resolution	47.060 - 2.200
R-factor	0.1789
Rwork	0.176
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twa
RMSD bond length	0.013
RMSD bond angle	1.532
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	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.020	0.008	0.190
Rmeas	0.024	0.009	0.240
Rpim	0.014	0.005	0.144
Number of reflections	118866		5841
<I/σ(I)>	13.5
Completeness [%]	98.5	99.7	97.4
Redundancy	2.8	2.8	2.8
CC(1/2)		0.988	0.917

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