4GRI

Crystal structure of a glutamyl-tRNA synthetase GluRS from Borrelia burgdorferi bound to glutamic acid and zinc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-29
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	61.460, 110.310, 197.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.175 - 2.600
R-factor	0.2264
Rwork	0.223
R-free	0.28510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j09
RMSD bond length	0.002
RMSD bond angle	0.682
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

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	0.107	0.049	0.374
Number of reflections	41054	535	2762
<I/σ(I)>	10.18	18.31	3.39
Completeness [%]	97.0	95.7	88.9
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	BobuA.01348.a.A1 at 28 mg/mL with 20 mM glutamic acid against Wiz3 screen condition A8, 20% PEG 3350, 0.2 M KNO3 with 15% ethylene glycol as cryo-protectant, crystal tracking ID 233969a8, unique puck ID qax1-1, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K