5KCZ

horse liver S48T alcohol dehydrogenase complexed with NAD and trifluoroethanol

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	2008-02-01
Detector	NOIR-1
Wavelength(s)	0.827
Spacegroup name	P 1
Unit cell lengths	44.400, 51.380, 92.290
Unit cell angles	91.97, 103.03, 110.28

Refinement procedure

Resolution	20.000 - 1.140
R-factor	0.12613
Rwork	0.126
R-free	0.14788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.015
RMSD bond angle	1.839
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.170
High resolution limit [Å]	1.140	1.140
Rmerge	0.047	0.372
Number of reflections	244846
<I/σ(I)>	13.8
Completeness [%]	90.7	54.6
Redundancy	3.72	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminomethane sulfonate, pH 7.0 (pH 6.7 at 25 C), 0.25 mM EDTA, 10 mg/ml protein, 1 mM NAD+, 100 mM trifluoroethanol, 12-25 % 2-methyl-2,4-pentanediol