5CDU

I220V horse liver alcohol dehydrogenase complexed with NAD and pyrazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-27
Detector	NOIR-1
Wavelength(s)	0.80
Spacegroup name	P 1
Unit cell lengths	44.230, 51.260, 92.410
Unit cell angles	91.88, 103.12, 109.95

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.16122
Rwork	0.161
R-free	0.20093
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.019
RMSD bond angle	2.012
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.123	0.414
Number of reflections	89788
<I/σ(I)>	0.414	2.9
Completeness [%]	93.4	93.7
Redundancy	6.46	6.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	298	50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL) METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 10) MM PYRAZOLE, 16 TO 25 % 2-METHYL-2,4-PENTANEDIOL