4MVW

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

Replaces:  3U1Z

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-23
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	88.066, 105.858, 206.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.901
R-factor	0.1955
Rwork	0.193
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.006
RMSD bond angle	1.059
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (refmac_5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.901	2.901
Rmerge	0.202	0.831
Number of reflections	43617
<I/σ(I)>	4.7	2.058
Completeness [%]	99.9	100
Redundancy	6.7	6.4

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