4YP0

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-aminoisoquinoline (Chem 79)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	64.811, 118.873, 65.897
Unit cell angles	90.00, 92.93, 90.00

Refinement procedure

Resolution	33.950 - 2.100
R-factor	0.1901
Rwork	0.188
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.006
RMSD bond angle	1.097
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]	33.950	33.950	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.053	0.019	0.502
Rpim	0.035	0.012	0.402
Total number of observations	83516	1105	3729
Number of reflections	27636
<I/σ(I)>	15.7	64.2	1.8
Completeness [%]	95.2	89.3	72.4
Redundancy	3	3.1	2.2
CC(1/2)	0.999	0.999	0.690

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