1QV6

HORSE LIVER ALCOHOL DEHYDROGENASE HIS51GLN/LYS228ARG MUTANT COMPLEXED WITH NAD+ AND 2,4-DIFLUOROBENZYL ALCOHOL

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	1999-05-11
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9315
Spacegroup name	P 1
Unit cell lengths	44.255, 51.115, 92.722
Unit cell angles	91.61, 103.05, 109.90

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.15841
Rwork	0.157
R-free	0.20300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hld
RMSD bond length	0.020 *
RMSD bond angle	1.800 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	0.220
Total number of observations	124354 *
Number of reflections	63963
<I/σ(I)>	7.5	3.3
Completeness [%]	93.3	93.6
Redundancy	1.94	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	dialysis	7	5 *	50 mM ammonium N-[tris(hydroxymethyl)methyl)]-2-aminoethanesulfonate buffer, 1 mM NAD+, 10 mM 2,4-difluorobenzyl alcohol, 2-methyl-2,4-pentanediol, pH 7.0, dialysis, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	10 (mg/ml)
2	1	1	TES	50 (mM)	pH7.0
3	1	1	NAD+	1 (mM)
4	1	1	2,3-difluorobenzyl alcohol	10 (mM)