4L8O

Crystal structure of a bile-acid 7-alpha dehydratase (CLOHYLEM_06634) from Clostridium hylemonae DSM 15053 at 2.20 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-19
Detector	ADSC QUANTUM 315
Spacegroup name	H 3 2
Unit cell lengths	52.956, 52.956, 428.627
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.575 - 2.200
R-factor	0.1958
Rwork	0.194
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l8p
RMSD bond length	0.013
RMSD bond angle	1.319
Data reduction software	XDS
Data scaling software	XSCALE (March 15, 2012)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.575	28.580	2.280
High resolution limit [Å]	2.200	8.520	2.200
Rmerge	0.086	0.018	0.479
Number of reflections	12340	259	1092
<I/σ(I)>	12.88	53.7	2.9
Completeness [%]	98.5	97	94.1
Redundancy		5.3	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.01M cobalt chloride, 1.80M ammonium sulfate, 0.1M MES pH 6.5, Additive - 0.001 M 3-oxo-delta 4,6, Lithocholyl Coenzyme A, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K