3FC4

Ethylene glycol inhibited form of Aldehyde oxidoreductase from Desulfovibrio gigas

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-07
Detector	ADSC QUANTUM 210
Wavelength(s)	0.931
Spacegroup name	P 61 2 2
Unit cell lengths	142.800, 142.800, 161.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.440 - 1.790
R-factor	0.155
Rwork	0.153
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vlb
RMSD bond length	0.012
RMSD bond angle	1.420
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.440	30.370	1.890
High resolution limit [Å]	1.790	5.660	1.790
Rmerge	0.062	0.033	0.327
Total number of observations		12971	45045
Number of reflections	89511
<I/σ(I)>	9.421	13.9	2.2
Completeness [%]	98.4	94.5	97.5
Redundancy	4.4	4.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	isopropanol, MgCl2, pH 7.6, vapor diffusion, sitting drop, temperature 277K