4N3V

Crystal structure of a bile-acid 7-alpha dehydratase (CLOHIR_00079) from Clostridium hiranonis DSM 13275 at 1.89 A resolution with product added

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	84.282, 84.282, 311.823
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.414 - 1.890
R-factor	0.1894
Rwork	0.188
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l8p
RMSD bond length	0.010
RMSD bond angle	1.375
Data reduction software	XDS
Data scaling software	XSCALE (July 4, 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]	47.414	47.410	1.940
High resolution limit [Å]	1.890	8.450	1.890
Rmerge	0.069	0.025	0.885
Rmeas	0.073	0.026	0.953
Rpim		0.008	0.350
Total number of observations	362385
Number of reflections	34715	450	2486
<I/σ(I)>	19.5	51.7	2.5
Completeness [%]	99.9	99.3	98.8
Redundancy		9.3	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	10.00% polyethylene glycol 6000, 0.1M citric acid pH 5.0, Additive: 0.001 M 3-oxo-delta 4,6, Lithocholyl Coenzyme A, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 293K