4PY2

Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor 1-{3-[(3,5-DICHLOROBENZYL)AMINO]PROPYL}-3-THIOPHEN-3-YLUREA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1
Unit cell lengths	45.010, 99.480, 104.000
Unit cell angles	110.47, 87.24, 99.99

Refinement procedure

Resolution	97.430 - 2.150
R-factor	0.1794
Rwork	0.178
R-free	0.21150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4LNE
RMSD bond length	0.011
RMSD bond angle	1.384
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.430		2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.066	0.025	0.536
Number of reflections	88924	984	6450
<I/σ(I)>	15.76	44	2.73
Completeness [%]	98.2	97.1	97.3
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	CSHTa10: 0.2M ammonium acetate, 0.1M sodium acetate trihydrate, pH 4.6. 30% PEG-4000, VAPOR DIFFUSION, SITTING DROP, temperature 289K