4ZT7

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1717)

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	86.627, 105.842, 207.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.800 - 2.400
R-factor	0.2088
Rwork	0.207
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.115
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
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]	37.800	37.800	2.450
High resolution limit [Å]	2.400	12.000	2.400
Rmerge	0.136	0.025	0.818
Rpim	0.055	0.011	0.446
Total number of observations	525460	4090	18813
Number of reflections	75309
<I/σ(I)>	15.3	62	1.8
Completeness [%]	99.9	96.4	99.3
Redundancy	7	6	4.3
CC(1/2)	0.996	1.000	0.586

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