4US9

Aldehyde Oxidoreductase from Desulfovibrio gigas (MOP), soaked with 3- phenylpropionaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	77
Detector technology	CCD
Collection date	2012-06-08
Detector	ADSC QUANTUM 315r
Spacegroup name	P 61 2 2
Unit cell lengths	143.766, 143.766, 162.544
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	124.510 - 1.400
R-factor	0.09462
Rwork	0.093
R-free	0.11696
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vlb
RMSD bond length	0.012
RMSD bond angle	2.007
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	124.510	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.050	0.190
Number of reflections	192977
<I/σ(I)>	26.1	9.8
Completeness [%]	99.9	97.4
Redundancy	11.1	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	VAPOR DIFFUSION, SITTING DROP, AT 277 K. CRYSTALLIZED USING 30% ISOPROPANOL, 0.2M MGCL2, 0.2M HEPES PH 7.6. ISOPROPANOL WAS REMOVED AND CRYSTAL WAS SOAKED WITH 1MM 3-PHENYLPROPIONALDEHYDE FOR 1H.