4MW2

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1472)

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	2011-06-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	87.712, 106.080, 206.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.2043
Rwork	0.203
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.165
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (refmac_5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.106	0.728
Number of reflections	82816
<I/σ(I)>	5.8	2
Completeness [%]	96.3	88.7
Redundancy	6.4	5.9

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