4EHT

Activator of the 2-Hydroxyisocaproyl-CoA dehydratase from Clostridium difficile with bound ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-26
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	66.154, 161.005, 63.576
Unit cell angles	90.00, 110.75, 90.00

Refinement procedure

Resolution	19.700 - 1.950
R-factor	0.1771
Rwork	0.176
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hux
RMSD bond length	0.009
RMSD bond angle	1.362
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	44923
Completeness [%]	99.4	99.7
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	25 mg/mL protein in 50 mM MOPS, pH 7.2, 0.3 M sodium chloride, 1 mM ADP, 10 mM magnesium chloride, 2.5 mM D-desthiobiotin, 2 mM DTT, 10 mM sodium dithionite, reservoir: 4 M ammonium acetate, 0.1 M Tris/HCl, pH 8.5 (drop: 2 uL + 2 uL), VAPOR DIFFUSION, HANGING DROP, temperature 289K