5VN1

horse liver alcohol dehydrogenae complexed with NADH (R,S)-N-1-methylhexylformamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-03-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.936
Spacegroup name	P 1 21 1
Unit cell lengths	50.212, 180.808, 86.841
Unit cell angles	90.00, 106.12, 90.00

Refinement procedure

Resolution	20.000 - 1.250
R-factor	0.1517
Rwork	0.151
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p1r
RMSD bond length	0.017
RMSD bond angle	1.885
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	X-PLOR
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.250
High resolution limit [Å]	1.200	11.000	1.200
Rmerge	0.122	0.073	0.318
Rmeas	0.151	0.093	0.426
Total number of observations	680160
Number of reflections	386016	424	35753
<I/σ(I)>	5.77	8.89	2.2
Completeness [%]	83.8	82.8	67.5
Redundancy	1.762	3.564	1.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	10 mg protein/ml dialyzed against 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfonate buffer, pH 7 (pH 6.7 at 25 deg C) with 1 mM NADH and 10 mM (racemic) (R,S)-N-1-methylhexylformamide as the concentration of 2-methyl-2,4-pentanediol was raised to 25%. Crystal on loop plunged into liquid N2.