5F5W

Crystal structure of the alpha subunit of glycyl tRNA synthetase (GlyRS) from Aquifex aeolicus in complex with an analog of glycyl adenylate (Gly-SA)

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	2015-04-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9785
Spacegroup name	P 2 21 21
Unit cell lengths	101.829, 130.010, 145.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.166 - 2.810
R-factor	0.2396
Rwork	0.239
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j5w
RMSD bond length	0.011
RMSD bond angle	1.462
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.5.10)
Phasing software	BALBES (1.1.5)
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.430	2.910
High resolution limit [Å]	2.810	2.810
Rmerge	0.084	0.584
Number of reflections	47824
<I/σ(I)>	9.7	2.2
Completeness [%]	100.0	100
Redundancy	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Drops containing 1 microliter of alpha-AaGlyRS at 15 mg/ml yielded crystals at 18C when mixed with 1 microliter of a reservoir solution containing 30% polyethylene glycol monomethyl ether 2000 and 100 mM potassium thiocyanate. Crystals were soaked for 2 days in a solution containing a final concentration of 28 mM GSAd by mixing 1.3 microliters of the drop containing crystals, 2.5 microliters of reservoir solution and 1.5 microliters of GSAd at 100 mM