5XIQ

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

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	2015-06-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95373
Spacegroup name	P 1
Unit cell lengths	76.852, 90.898, 92.869
Unit cell angles	89.86, 80.92, 75.82

Refinement procedure

Resolution	40.320 - 2.190
R-factor	0.1676
Rwork	0.165
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twa
RMSD bond length	0.018
RMSD bond angle	1.858
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	2.280	2.240
High resolution limit [Å]	2.190	2.240	2.200
Rmerge	0.091	0.487	0.571
Number of reflections	120215		5869
<I/σ(I)>	7.4
Completeness [%]	98.3	97.7	97.5
Redundancy	4	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10%(w/v) PEG 4K, 20%(v/v) glycerol, 0.03M of each divalent cation and 0.1M MES/imidazole