4YRS

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with N-(quinolin-3-yl)propanamide (Chem 1698)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95
Spacegroup name	I 1 2 1
Unit cell lengths	66.455, 119.677, 66.750
Unit cell angles	90.00, 94.17, 90.00

Refinement procedure

Resolution	37.810 - 2.750
R-factor	0.1834
Rwork	0.181
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.007
RMSD bond angle	1.112
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	REFMAC
Refinement software	REFMAC (refmac_5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.810	37.810	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge	0.054	0.017	0.729
Rpim	0.030	0.010	0.402
Total number of observations	53548	1564	8173
Number of reflections	13023
<I/σ(I)>	17	57.4	2
Completeness [%]	96.2	90.5	97.6
Redundancy	4.1	3.9	4.2
CC(1/2)	0.999	0.999	0.732

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