4IS3

Crystal structure of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 in complex with a putative NAD(+)-OH- adduct at 2.0 A resolution

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	2010-05-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162, 0.97936, 0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	68.512, 92.891, 82.915
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	29.007 - 2.000
R-factor	0.1534
Rwork	0.152
R-free	0.18200
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE (January 30, 2009)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.007	29.010	2.050
High resolution limit [Å]	2.000	8.930	2.000
Rmerge	0.091	0.035	0.649
Number of reflections	68376	785	4606
<I/σ(I)>	12.6	39.7	2.3
Completeness [%]	97.2	95.4	88.9
Redundancy	3.8	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M tris hydrochloride pH 8.5, 30% polyethylene glycol 4000, 0.2M sodium acetate, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K