4ZT4

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitorN-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1708)

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	87.516, 106.128, 207.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.590 - 2.300
R-factor	0.2016
Rwork	0.200
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.105
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (refmac_5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.590	38.590	2.340
High resolution limit [Å]	2.300	12.170	2.300
Rmerge	0.098	0.019	0.995
Rpim	0.041	0.008	0.406
Total number of observations	583582	4161	31075
Number of reflections	86315
<I/σ(I)>	17	57.8	2.2
Completeness [%]	99.9	97.1	100
Redundancy	6.8	6.3	6.9
CC(1/2)	0.999	1.000	0.742

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