4YRF

Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-bromopyridin-2(1H)-one (Chem 148)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-28
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	64.433, 118.814, 65.975
Unit cell angles	90.00, 92.39, 90.00

Refinement procedure

Resolution	28.950 - 2.200
R-factor	0.2138
Rwork	0.211
R-free	0.26110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lc0
RMSD bond length	0.006
RMSD bond angle	1.058
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]	28.950	28.950	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.044	0.012	0.374
Rpim	0.031	0.009	0.282
Total number of observations	66337	853	4517
Number of reflections	24799
<I/σ(I)>	18	81.1	2.2
Completeness [%]	98.6	85.8	96.3
Redundancy	2.7	2.7	2.2
CC(1/2)	0.999	1.000	0.864

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