3SP1

Crystal structure of cysteinyl-tRNA synthetase (cysS) from Borrelia burgdorferi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 1 21 1
Unit cell lengths	62.620, 49.890, 179.630
Unit cell angles	90.00, 93.18, 90.00

Refinement procedure

Resolution	50.000 - 2.550
R-factor	0.2268
Rwork	0.224
R-free	0.27398
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1li5
RMSD bond length	0.011
RMSD bond angle	1.538
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.107	0.034	0.524
Number of reflections	36598
<I/σ(I)>	12.48	37.12	2.52
Completeness [%]	99.5	78.7	99
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	protein at 25 mg/mL against PACT E9 25% PEG 3350, 0.2 M Na K Tartrate with 25% ethylene glycol as cryo-protectant, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K