4LGC

Crystal structure of a bile acid-coenzyme A ligase (baiB) from Clostridium scindens (VPI 12708) at 2.19 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-14
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	65.819, 86.320, 95.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.880 - 2.190
R-factor	0.1906
Rwork	0.189
R-free	0.22780
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.611
Data reduction software	XDS
Data scaling software	XSCALE (December 29, 2011)
Phasing software	SHELX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.880	45.880	2.270
High resolution limit [Å]	2.190	4.700	2.190
Rmerge	0.113	0.066	0.953
Number of reflections	28363	3071	2634
<I/σ(I)>	10.11	21.7	1.9
Completeness [%]	98.9	98.9	90.8
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20.00% Ethanol, 0.1M TRIS pH 8.5, Additive - 0.001 M cholic acid, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K