1QV7

HORSE LIVER ALCOHOL DEHYDROGENASE HIS51GLN/LYS228ARG MUTANT COMPLEXED WITH NAD+ AND 2,3-DIFLUOROBENZYL ALCOHOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-08-25
Detector	MARRESEARCH
Wavelength(s)	1.030
Spacegroup name	P 1
Unit cell lengths	44.050, 50.962, 92.466
Unit cell angles	91.61, 103.03, 109.86

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.17845
Rwork	0.177
R-free	0.22200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hld
RMSD bond length	0.020
RMSD bond angle	1.800 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.110	0.390 *
Total number of observations	132501 *
Number of reflections	67918
<I/σ(I)>	7.3	2.72
Completeness [%]	95.1	94.5 *
Redundancy	1.95	2.06

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 2,3-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)