5K0T

Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor Chem 1415

Replaces:  4PPW

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	45.160, 99.650, 104.300
Unit cell angles	110.46, 88.09, 99.72

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.258
Rwork	0.257
R-free	0.28600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4LNE
RMSD bond length	0.008
RMSD bond angle	1.183
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.075	0.027	0.470
Number of reflections	49660
<I/σ(I)>	10.12	27.6	2.07
Completeness [%]	96.0	90.8	97.5
Redundancy	2.4		2.4
CC(1/2)	0.994

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(c2): 100 mM PCB buffer, pH=5.0, 25% (w/v) PEG-1500, cryoprotected with 20% ethylene glycol