4YRI

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 1-(3-bromophenyl)methanamine (Chem 166)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-09
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	64.382, 118.685, 66.108
Unit cell angles	90.00, 92.68, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.1922
Rwork	0.190
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.007
RMSD bond angle	1.161
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]	36.940	36.940	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.047	0.015	0.325
Rpim	0.032	0.011	0.259
Total number of observations	87865	1000	2993
Number of reflections	31161
<I/σ(I)>	18.5	77.2	2.6
Completeness [%]	93.2	90.3	58.5
Redundancy	2.8	2.9	2.1
CC(1/2)	0.999	0.999	0.859

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