4DLP

Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis bound to selenomethionine

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	2012-02-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	116.250, 77.620, 116.270
Unit cell angles	90.00, 119.67, 90.00

Refinement procedure

Resolution	50.000 - 2.650
R-factor	0.1991
Rwork	0.197
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x1l
RMSD bond length	0.012
RMSD bond angle	1.421
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.071	0.018	0.486
Number of reflections	52379	590	3809
<I/σ(I)>	15.21	48.58	2.63
Completeness [%]	99.3	92.6	99.5
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	BrabA.10201.a.A1 PW27667 at 28.7 mg/mL with 5 mM selenomethionine and 5 mM ATP against JCSG+ screen condition C3, 0.2 M ammonium nitrate, 20% PEG 3350, crystal tracking ID 226820c3, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K