8G2X

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-04-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	44.130, 50.800, 92.410
Unit cell angles	92.09, 102.96, 109.68

Refinement procedure

Resolution	19.990 - 1.470
R-factor	0.17343
Rwork	0.173
R-free	0.19092
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n92
RMSD bond length	0.013
RMSD bond angle	1.878
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	1.520
High resolution limit [Å]	1.470	3.160	1.470
Rmerge	0.029	0.015	0.248
Rmeas	0.041	0.022	0.351
Total number of observations	219812	24207	20072
Number of reflections	112102	12129	10378
<I/σ(I)>	14.3	46	2.5
Completeness [%]	90.1
Redundancy	1.95	1.98	1.92

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 15 mM pyrazole, 13 % 2-methyl-2,4-pentanediol, raised to 25% MPD before pliunging into liquid N2.