4EIA

Activator of the 2-Hydroxyisocaproyl-CoA Dehydratase from Clostridium difficile without nucleotide

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	2008-07-26
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	I 41
Unit cell lengths	113.136, 113.136, 56.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.672 - 3.000
R-factor	0.1751
Rwork	0.172
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eht
RMSD bond length	0.009
RMSD bond angle	1.138
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	3.100
High resolution limit [Å]	3.000	3.000
Number of reflections	7197
<I/σ(I)>	21.32	4.35
Completeness [%]	99.4	99.7
Redundancy	7.3	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	23 mg/mL protein in 50 mM MOPS, pH 7.2, 120 mM sodium chloride, 1.4 mM ADP, 9 mM magnesium chloride, 1 mM D-desthiobiotin, 6 mM DTT, 1.4 mM sodium dithionite, 100 mM sodium fluoride, 10 mM aluminum trifluoride, reservoir: 8% w/v PEG8000, 25% v/v MPD, 0.35 M sodium chloride, pH 8.5 (drop: 1 uL + 1 uL), VAPOR DIFFUSION, HANGING DROP, temperature 289K