4ZT2

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1575)

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	87.068, 106.070, 207.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.350 - 2.700
R-factor	0.196
Rwork	0.194
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.116
Data reduction software	DENZO
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]	35.350	35.350	2.780
High resolution limit [Å]	2.700	11.130	2.700
Rmerge	0.164	0.033	0.941
Rpim	0.069	0.014	0.419
Total number of observations	351017	5311	25864
Number of reflections	53554
<I/σ(I)>	10.5	31.2	1.9
Completeness [%]	99.7	96.5	97.6
Redundancy	6.6	6.3	5.8
CC(1/2)	0.995	1.000	0.698

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