4EHU

Activator of the 2-Hydroxyisocaproyl-CoA Dehydratase from Clostridium difficile with bound ADPNP

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	2009-05-27
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	66.105, 158.259, 62.988
Unit cell angles	90.00, 111.97, 90.00

Refinement procedure

Resolution	25.171 - 1.600
R-factor	0.1727
Rwork	0.171
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eht
RMSD bond length	0.008
RMSD bond angle	1.537
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	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	76243
<I/σ(I)>	10.27	2.74
Completeness [%]	96.7	99.5
Redundancy	2.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	21 mg/mL protein in 50 mM MOPS, pH 7.2, 0.2 M sodium chloride, 3 mM ADPNP, 7.5 mM magnesium chloride, 1.9 mM D-desthiobiotin, 1.5 mM DTT, 6 mM sodium dithionite, reservoir: 3.5 M ammonium acetate, 0.1 M Tris-HCl, pH 8.5 (drop: 2 uL + 2 uL), VAPOR DIFFUSION, HANGING DROP, temperature 289K