5URB

Crystal Structure of Methionyl-tRNA synthetase (MetRS) from Acinetobacter baumannii with bound L-Methionine

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	2016-11-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	69.910, 108.410, 78.570
Unit cell angles	90.00, 90.69, 90.00

Refinement procedure

Resolution	37.726 - 1.900
R-factor	0.157
Rwork	0.156
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rqg
RMSD bond length	0.006
RMSD bond angle	0.750
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX ((dev_2666))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.726	37.726	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.065	0.030	0.450
Rmeas	0.075	0.036	0.524
Total number of observations	347616
Number of reflections	91493	1057	6712
<I/σ(I)>	13.93	31.27	3.11
Completeness [%]	99.3	97.5	98.9
Redundancy	3.799	3.578	3.804
CC(1/2)	0.998	0.998	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	AcbaB.10201.a.A2.PW37928 at 40 mg/ml incubated with 5 mM L-Met then mixed 1:1 with an equal volume JCSG+(c3): 20% (w/v) PEG-3350, 200 mM ammonium nitrate, cryoprotected with 20% ethylene glycol