4L8P

Crystal structure of a bile-acid 7-alpha dehydratase (CLOHIR_00079) from Clostridium hiranonis DSM 13275 at 1.60 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-23
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 63
Unit cell lengths	58.905, 58.905, 91.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.452 - 1.600
R-factor	0.1526
Rwork	0.151
R-free	0.18080
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.488
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]	29.452	29.452	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge		0.058	0.651
Total number of observations		1963	12174
Number of reflections	23715
<I/σ(I)>	11.1	26.3	2.7
Completeness [%]	100.0	97.9	100
Redundancy	7.3	7.1	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	50.00% polyethylene glycol 200, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K