4YRE

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with (2-bromophenyl)methanol (Chem 145)

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	C 1 2 1
Unit cell lengths	89.849, 118.609, 93.516
Unit cell angles	90.00, 91.32, 90.00

Refinement procedure

Resolution	32.760 - 2.250
R-factor	0.2012
Rwork	0.200
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.007
RMSD bond angle	1.141
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]	33.230	33.230	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.113	0.022	0.563
Rpim	0.086	0.017	0.435
Total number of observations	116068	1762	10338
Number of reflections	45938
<I/σ(I)>	8.6	35.5	1.9
Completeness [%]	99.0	90.3	99.5
Redundancy	2.5	2.6	2.4
CC(1/2)	0.993	0.999	0.669

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