4ZT3

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1614)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.696, 106.054, 207.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.640 - 2.800
R-factor	0.211
Rwork	0.209
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.092
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (refmac_5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.640	38.640	2.900
High resolution limit [Å]	2.800	10.840	2.800
Rmerge	0.195	0.033	0.938
Rpim	0.094	0.017	0.465
Total number of observations	253141	4182	23139
Number of reflections	47919
<I/σ(I)>	9.8	38	1.8
Completeness [%]	99.9	96.7	100
Redundancy	5.3	4.6	5
CC(1/2)	0.988	1.000	0.576

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