4NFS

V203A horse liver alcohol dehydrogenase E complexed with NAD and 2,2,2-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	2007-07-13
Detector	NOIR-1
Wavelength(s)	0.802
Spacegroup name	P 1
Unit cell lengths	44.280, 51.410, 92.530
Unit cell angles	91.88, 103.09, 109.94

Refinement procedure

Resolution	19.580 - 1.100
R-factor	0.13781
Rwork	0.137
R-free	0.17474
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dxh
RMSD bond length	0.017
RMSD bond angle	1.933
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.041	0.385
Number of reflections	266123
<I/σ(I)>	12.2	2.2
Completeness [%]	88.3	50.6
Redundancy	3.05	2.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	50 mN ammonium N-[tris(hydroxymethyl)methyl]-2-amminoethanesulfonate and 0.5 mM EDTA, pH 6.7 (at 25 deg C), 10 mg/ml protein, 1 mM NAD+, 100 mM 2,2,2-trifluoroethanol, 13-25 % 2-methyl-2,4-methylpentanediol, MICRODIALYSIS, temperature 278K