4EG7

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1331

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	89.170, 105.687, 205.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.747
R-factor	0.18482
Rwork	0.182
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3U1Z
RMSD bond length	0.008
RMSD bond angle	1.174
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (refmac_5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.747	7.460	2.747
Rmerge	0.138	0.052	0.755
Number of reflections	49810
<I/σ(I)>	6.1
Completeness [%]	97.8	95.3	97
Redundancy	3.9	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.0 to 2.3M ammonium sulfate, 0.2M sodium chloride and 0.1M sodium cacodylate pH 6.0 to 6.6, vapor diffusion, sitting drop, temperature 298K