5CDG

I220F horse liver alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol

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	2009-01-28
Detector	NOIR-1
Wavelength(s)	0.80
Spacegroup name	P 1
Unit cell lengths	44.260, 51.380, 92.390
Unit cell angles	91.75, 103.10, 109.36

Refinement procedure

Resolution	20.000 - 1.400
R-factor	0.14237
Rwork	0.142
R-free	0.18709
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.015
RMSD bond angle	1.775
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	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.065	0.474
Number of reflections	119994
<I/σ(I)>	7.9	1.8
Completeness [%]	82.9	83.3
Redundancy	3.48	3.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfonate, 0.25 mM EDTA, pH 6.7 (at 25 C), 1.0 mM NAD+, 10 mM 2,3,4,5,6-pentafluorbenzyl alcohol, 16 to 25 % 2-methyl-2,4-pentanediol, 10 mg/ml protein in dialysis bag.