4RVO

Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.41 A resolution

Replaces:  4R1WReplaces:  3S89

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97936,0.97925
Spacegroup name	P 21 21 2
Unit cell lengths	127.237, 210.223, 71.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.574 - 2.410
R-factor	0.1888
Rwork	0.187
R-free	0.21400
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	0.360
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.574	46.574	2.540
High resolution limit [Å]	2.410	7.620	2.410
Rmerge		0.017	0.430
Total number of observations		8788	33580
Number of reflections	74114
<I/σ(I)>	12.6	35.5	1.5
Completeness [%]	99.0	98.6	98.1
Redundancy	3.5	3.4	3.2

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 D-fructose, 3mM CoA, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K