8G2S

Horse liver alcohol dehydrogense His-51-Gln form complexed with NAD+ and capric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-05-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	44.240, 51.250, 92.460
Unit cell angles	92.01, 102.87, 109.91

Refinement procedure

Resolution	19.980 - 1.450
R-factor	0.15689
Rwork	0.156
R-free	0.18912
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8k
RMSD bond length	0.013
RMSD bond angle	1.989
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.980	19.980	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.033	0.024	0.210
Rmeas	0.039	0.029	0.248
Total number of observations	437190	49160	24944
Number of reflections	114498	12784	6811
<I/σ(I)>	23.8	66.9	4.3
Completeness [%]	87.4
Redundancy	3.79	3.74	3.55

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	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 1 mM sodium caprate, 13 % 2-methyl-2,4-pentanediol, raised to 25% MPD, then crystals soaked with 1 mM acetaldehyde at 278 K for 70 min and then with 100 mM sodium caprate for 2 h before pliunging into liquid N2.