4MWD

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433) and ATP analog AMPPCP

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	2011-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	88.267, 105.880, 206.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.253
R-factor	0.1831
Rwork	0.182
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.192
Data reduction software	DENZO
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (refmac_5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.967	39.967	2.380
High resolution limit [Å]	2.253	7.130	2.253
Rmerge		0.012	0.012
Total number of observations		22724	103840
Number of reflections	91992
<I/σ(I)>	11.2	13.8	0.6
Completeness [%]	99.8	98.9	99.9
Redundancy	7.8	7.2	7.8

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