4MW9

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1478)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	88.026, 105.902, 207.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.650
R-factor	0.1819
Rwork	0.180
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.125
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	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.110	0.692
Number of reflections	56721
<I/σ(I)>	7.1	2.045
Completeness [%]	100.0	100
Redundancy	4	4

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