4RVN

Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.20 A resolution

Replaces:  4R1XReplaces:  3QOV

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	127.780, 211.300, 71.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.782 - 2.200
R-factor	0.1929
Rwork	0.192
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rvo
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	XSCALE (January 30)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.782	47.782	2.280
High resolution limit [Å]	2.200	4.720	2.200
Rmerge	0.109	0.011	0.011
Number of reflections	99670	10584	9939
<I/σ(I)>	12.85	38	1.7
Completeness [%]	99.9	99.8	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	0.200M potassium sulfate, 20.00% polyethylene glycol 3350, No Buffer pH 6.7, 3mM AMP, 3mM CoA, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K