5K0S

Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor Chem 1312

Replaces:  4LNE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 1
Unit cell lengths	45.270, 99.740, 104.630
Unit cell angles	110.58, 87.63, 99.91

Refinement procedure

Resolution	34.925 - 2.450
R-factor	0.2125
Rwork	0.210
R-free	0.25560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dlp
RMSD bond length	0.003
RMSD bond angle	0.577
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.064	0.019	0.525
Number of reflections	63652
<I/σ(I)>	11.43	34.35	2.13
Completeness [%]	96.3	87.6	85.2
Redundancy	2.4		2.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	290	BrabA.10201.a.A1.PW37326 at 21.4 mg/ml was mixed 1:1 with PACT(d2): 100 mM MMT buffer, pH=5.0, 25% (w/v) PEG-1500, cryoprotected with 20% ethylene glycol