4YRO

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-bromo-6-methylpyridin-2-amine (Chem 491)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	64.630, 118.264, 66.109
Unit cell angles	90.00, 92.52, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.1883
Rwork	0.186
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.007
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	REFMAC
Refinement software	REFMAC (refmac_5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.850	33.850	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.063	0.013	0.435
Rpim	0.050	0.011	0.345
Total number of observations	39544	798	4430
Number of reflections	16909
<I/σ(I)>	14.4	68.8	2.2
Completeness [%]	98.4	89.3	99.2
Redundancy	2.3	2.4	2.3
CC(1/2)	0.997	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M ammonium sulfate, 23 % to 28 % PEG 3350, 0.1 M sodium citrate pH 4.8 to 5.3, 1 mM TCEP