4R1L

Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.42 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-22
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	127.701, 211.141, 71.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.782 - 2.420
R-factor	0.1745
Rwork	0.172
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.782		2.500
High resolution limit [Å]	2.420	5.170	2.410
Rmerge	0.078	0.042	0.488
Number of reflections	74457	7788	7037
<I/σ(I)>	11.83	26.6	2.6
Completeness [%]	98.1	96.4	90.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	0.2M potassium sulfate, 20.0% polyethylene glycol 3350, No Buffer pH 6.7, 3mM phenylacetate, 3mM AMP, 3mM CoenzymeA, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K