4EG4

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1289

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	87.478, 105.892, 207.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.151
R-factor	0.19395
Rwork	0.191
R-free	0.23977
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3U1E
RMSD bond length	0.008
RMSD bond angle	1.191
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (refmac_5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.150
High resolution limit [Å]	3.100	8.400	3.100
Rmerge	0.188	0.056	0.724
Number of reflections	35645
<I/σ(I)>	5.4
Completeness [%]	99.7	96.8	100
Redundancy	4.5	4.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.0 to 2.3M ammonium sulfate, 0.2M sodium chloride and 0.1M sodium cacodylate pH 6.0 to 6.6, vapor diffusion, sitting drop, temperature 298K