8G2L

Horse liver alcohol dehydrogense His-51 Gln form complexed with NAD+ and 2,2,2-trifluoroethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-05-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	44.020, 51.080, 92.610
Unit cell angles	92.08, 103.00, 109.44

Refinement procedure

Resolution	19.880 - 1.420
R-factor	0.1868
Rwork	0.186
R-free	0.21122
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.951
Data reduction software	d*TREK (9.9.9.8L)
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC (5.8.0267)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.870	19.870	1.470
High resolution limit [Å]	1.420	3.060	1.420
Rmerge	0.058	0.039	0.373
Rmeas	0.063	0.042	0.417
Total number of observations	751297	96347	33975
Number of reflections	121088	13808	7103
<I/σ(I)>	17.2	57.1	2.8
Completeness [%]	87.2
Redundancy	6.16	6.68	4.78

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	278	10 mg/ml protein, 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminiomethanesulfonate and 0.25 mM EDTA, 2 mM NAD+, 0.1 mM 2,2,2-trifluoroetanol, 13% MPD, crystals soaked with 25% MPD, and 100 mM trifluoroethanol