3ZDR

Structure of the Alcohol dehydrogenase (ADH) domain of a bifunctional ADHE dehydrogenase from Geobacillus thermoglucosidasius NCIMB 11955

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-30
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	73.721, 96.588, 58.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.294 - 2.504
R-factor	0.1774
Rwork	0.174
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rrm
RMSD bond length	0.004
RMSD bond angle	0.713
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX ((PHENIX.REFINE: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.290	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.090	0.390
Number of reflections	13897
<I/σ(I)>	14.7	2.1
Completeness [%]	93.5	77
Redundancy	6.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		0.1 M SODIUM ACETATE PH 5.0, 0.1 M AMMONIUM SULPHATE, 0.3 M SODIUM FORMATE, 11.5% (V/V) PEG2K MME, AND 3-3.5% (V/V) PGA-LM (30% GLYCEROL CRYOPROTECTANT)