4MWE

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1475)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	87.448, 106.086, 206.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.450
R-factor	0.205
Rwork	0.204
R-free	0.23130
Structure solution method	RIGID BODY REFINEMENT OF ISOMORPHOUS STRUCTURE
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.093
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (refmac_5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.450	2.450
Rmerge	0.141	0.000
Number of reflections	70116
<I/σ(I)>	6.6	1.97
Completeness [%]	98.8	99.8
Redundancy	5.4	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.0-2.3 M ammonium sulfate, 0.2 M sodium chloride, 0.1 M sodium cacodylate, pH 6.0-6.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K