4MVY

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea (Chem 1387)

Replaces:  3U1E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	88.236, 105.995, 206.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.314
R-factor	0.1943
Rwork	0.193
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.177
Data reduction software	DENZO
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	2.340
High resolution limit [Å]	2.314	2.314
Rmerge	0.110	0.791
Number of reflections	82839
<I/σ(I)>	7.9	2.105
Completeness [%]	98.1	93.4
Redundancy	6.7	6.6

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