4ZT5

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine (Chem 1655)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	86.794, 106.021, 207.659
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.670 - 2.350
R-factor	0.2016
Rwork	0.200
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.091
Data reduction software	XDS
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (refmac_5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.430	39.430	2.400
High resolution limit [Å]	2.350	11.980	2.350
Rmerge	0.174	0.026	1.880
Rpim	0.046	0.007	0.496
Total number of observations	1208827	8805	68815
Number of reflections	80610
<I/σ(I)>	17.5	70.4	1.8
Completeness [%]	100.0	97.4	100
Redundancy	15	12.7	15.1
CC(1/2)	0.999	1.000	0.689

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