6OWP

Horse liver F93W 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	2008-02-03
Detector	ADSC QUANTUM 210
Wavelength(s)	0.827
Spacegroup name	P 1
Unit cell lengths	44.280, 51.200, 92.310
Unit cell angles	92.12, 102.98, 110.04

Refinement procedure

Resolution	19.970 - 1.140
R-factor	0.1221
Rwork	0.122
R-free	0.14210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6owm
RMSD bond length	0.014
RMSD bond angle	1.893
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.970	19.970	1.180
High resolution limit [Å]	1.140	2.450	1.140
Rmerge	0.049	0.033	0.256
Rmeas	0.057	0.039	0.302
Total number of observations	914787	98255	54912
Number of reflections	244957	26280	15798
<I/σ(I)>	12.2	36	3.4
Completeness [%]	91.2	97.9	58.8
Redundancy	3.71	3.64	3.44

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	298	50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanne sulfonate, pH 6.7 (at 25 deg C), 0,25 mM EDTA, 10 mg/ml protein, 1 mM NAD+, 100 mM 2,2,2-trifluoroethanol, 12-15 % 2-methyl-2,4-pentanediol