6OWM

Horse liver F93W alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	44.470, 51.440, 92.560
Unit cell angles	92.09, 102.95, 110.25

Refinement procedure

Resolution	19.620 - 1.100
R-factor	0.12402
Rwork	0.124
R-free	0.14059
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o91
RMSD bond length	0.013
RMSD bond angle	1.843
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]	19.620	19.620	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.075	0.062	0.280
Rmeas	0.082	0.069	0.329
Total number of observations	1394329	172276	59197
Number of reflections	267734	27449	17194
<I/σ(I)>	11.4	21	3.1
Completeness [%]	88.6	90.8	56.8
Redundancy	5.15	6.05	3.44

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	298	10 mg/ml protein, 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethane sulfonate, 0.25 mM EDTA, pH 6.7 at 25 deg C, 1 mM NAD+, 10 mM 2,3,4,5,6-pentafluorobenzyl alcohol, 14 to 25 % 2-methyl-2,4-pentanediol