4YRJ

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 4-chlorobenzene-1,2-diamine (Chem 256)

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	I 1 2 1
Unit cell lengths	64.875, 119.306, 66.230
Unit cell angles	90.00, 92.61, 90.00

Refinement procedure

Resolution	29.830 - 2.300
R-factor	0.2067
Rwork	0.205
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.006
RMSD bond angle	1.038
Data reduction software	DENZO
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]	29.830	29.830	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.084	0.037	0.658
Rpim	0.051	0.024	0.410
Total number of observations	80135	1223	6859
Number of reflections	21706
<I/σ(I)>	8.7	25.8	1.7
Completeness [%]	97.2	94.9	89.2
Redundancy	3.7	3.2	3.5
CC(1/2)	0.997	0.996	0.681

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