4LEH

Crystal structure of a bile-acid 7-alpha dehydratase (CLOSCI_03134) from Clostridium scindens ATCC 35704 at 2.90 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97899,0.97947,0.91837
Spacegroup name	P 31 2 1
Unit cell lengths	109.322, 109.322, 118.263
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.566 - 2.900
R-factor	0.1793
Rwork	0.177
R-free	0.21740
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.486
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]	29.566	29.566	2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge		0.058	1.123
Total number of observations		1356	10250
Number of reflections	18559
<I/σ(I)>	13.1	27.8	1.8
Completeness [%]	99.9	90.6	100
Redundancy	7.4	6	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	277	20.00% polyethylene glycol 3350, 0.200M sodium sulfate, No Buffer pH 6.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K