4EG5

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1312

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-19
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.878, 106.119, 207.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.100
R-factor	0.20438
Rwork	0.202
R-free	0.25845
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg1
RMSD bond length	0.008
RMSD bond angle	1.210
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	3.210
High resolution limit [Å]	3.100	6.670	3.100
Rmerge	0.243	0.091	0.869
Number of reflections	35765
<I/σ(I)>	4.1
Completeness [%]	99.5	98.6	98.9
Redundancy	6.1	6.8	5.7

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