4YRM

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 3-methoxypyridine (Chem 443)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-11
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	90.128, 119.461, 94.552
Unit cell angles	90.00, 91.03, 90.00

Refinement procedure

Resolution	29.870 - 2.300
R-factor	0.2155
Rwork	0.214
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.007
RMSD bond angle	1.124
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]	35.970	35.970	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.067	0.016	0.471
Rpim	0.045	0.010	0.326
Total number of observations	137111	2340	11967
Number of reflections	44048
<I/σ(I)>	12.9	45.1	2.3
Completeness [%]	99.2	93.4	98.3
Redundancy	3.1	3.2	2.8
CC(1/2)	0.999	1.000	0.857

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