4ZT6

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1709)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	87.077, 106.229, 206.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.870 - 2.250
R-factor	0.20898
Rwork	0.208
R-free	0.23348
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.119
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.870	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.116	1.011
Number of reflections	91234
<I/σ(I)>	12.6	1.9
Completeness [%]	99.7	99.7
Redundancy	6.7	6.7

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