8G39

Horse liver alcohol dehydrogense His-51-Gln form complexed with NADH and N-cyclohexylformamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-02-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	44.080, 50.920, 92.740
Unit cell angles	92.10, 102.95, 109.68

Refinement procedure

Resolution	19.910 - 1.420
R-factor	0.14644
Rwork	0.146
R-free	0.19063
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qv6
RMSD bond length	0.017
RMSD bond angle	2.079
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]	19.900	19.900	1.470
High resolution limit [Å]	1.420	3.060	1.420
Rmerge	0.028	0.019	0.248
Rmeas	0.036	0.025	0.324
Total number of observations	288685	32562	23268
Number of reflections	121863	13455	9899
<I/σ(I)>	16	45	2.8
Completeness [%]	87.9
Redundancy	2.35	2.33	2.35

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, 1 mM NADH and 15 mM N-cyclohexylformamide, 13 % 2-methyl-2,4-pentanediol,raised to 25% MPD before crystal pliunged into liquid N2.