8G4V

Horse liver alcohol dehydrogense His-51-Gln form complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-24
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	44.170, 51.590, 92.770
Unit cell angles	92.02, 102.89, 110.04

Refinement procedure

Resolution	19.960 - 1.200
R-factor	0.13518
Rwork	0.135
R-free	0.16070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.020
RMSD bond angle	2.256
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.960	19.960	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.060	0.041	0.181
Rmeas	0.065	0.044	0.212
Total number of observations	1316799	186067	60919
Number of reflections	211946	21940	17221
<I/σ(I)>	13.3	28.4	4.2
Completeness [%]	91.1
Redundancy	6.13	8.23	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	10 mg/ml protein in 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfate buffer with 0.25 mM EDTA, 2 mM NAD+ and 15 mM 2,3,4,5,6-pentafluorobenzyl alcohol, crystals formed at ~13 % 2-methyl-2,4-pentanediol, raised to 25% MPD before crystal pliunged into liquid N2.