5XIK

Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with tetrahydro quinazolinone febrifugine

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)	0.96725
Spacegroup name	P 1
Unit cell lengths	76.644, 90.140, 93.201
Unit cell angles	89.46, 80.34, 76.07

Refinement procedure

Resolution	43.760 - 2.500
R-factor	0.1876
Rwork	0.185
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twa
RMSD bond length	0.014
RMSD bond angle	1.717
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	0.078	0.029	0.500
Rmeas	0.093	0.035	0.604
Rpim	0.051	0.019	0.334
Total number of observations	266115
Number of reflections	80691		3958
<I/σ(I)>	7.6
Completeness [%]	98.7	99.1	97.9
Redundancy	3.3	3.2	3.2
CC(1/2)		0.996	0.764

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