3OQ6

Horse liver alcohol dehydrogenase A317C mutant complexed with NAD+ and 2,3,4,5,6-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	2009-03-27
Detector	NOIR-1
Wavelength(s)	0.80
Spacegroup name	P 1
Unit cell lengths	44.340, 51.310, 92.210
Unit cell angles	91.98, 102.95, 110.11

Refinement procedure

Resolution	19.850 - 1.200
R-factor	0.1351
Rwork	0.135
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hld
RMSD bond length	0.014
RMSD bond angle	1.616
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.1LDz)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.000	19.850	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.061	0.045	0.281
Total number of observations		89516	66775
Number of reflections	214213
<I/σ(I)>	9.4	25.6	3
Completeness [%]	92.2	98.5	83.6
Redundancy	3.57	3.79	3.43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	298	50 mM ammonium TES [N-tris(hydroxymethyl)-2-aminoethane sulfonate], 25% MRD, 11 mg/ml protein, 11 mM NAD+, 5 mM 2,3,4,5,6-pentafluorobenzyl alcohol, pH 7.0, MICRODIALYSIS, temperature 298K