4R1M

Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.48 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-23
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	127.060, 211.870, 72.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.889 - 2.480
R-factor	0.1761
Rwork	0.175
R-free	0.20010
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	XSCALE (July 4, 2012 BUILT=20130617)
Phasing software	SHARP
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.889		2.570
High resolution limit [Å]	2.480	5.310	2.480
Rmerge	0.077	0.048	0.724
Number of reflections	69731	7380	6980
<I/σ(I)>	12.33	27.1	2.2
Completeness [%]	99.5	97.9	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	16.0% polyethylene glycol 3000, 0.25M sodium chloride, 0.1M HEPES pH 7.9, 5mM Phenylacetate, 5mM MgCl2, 3mM Coenzyme A, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K