4IS2

Crystal structure of the apo form of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 at 1.90 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	2010-05-13
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162, 0.97934, 0.97915
Spacegroup name	I 2 2 2
Unit cell lengths	54.041, 93.178, 105.443
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.794 - 1.900
R-factor	0.1629
Rwork	0.162
R-free	0.18730
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.404
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.794	29.794	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge		0.035	0.758
Rmeas	0.074	0.042	0.887
Rpim	0.037	0.022	0.452
Total number of observations	78306	826	5806
Number of reflections	21347
<I/σ(I)>	9.9	25.4	1.7
Completeness [%]	99.9	93.6	100
Redundancy	3.7	3.3	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1M sodium acetate pH 4.5, 2.5M sodium chloride, 0.2M lithium sulfate, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K