1MG0

Horse Liver Alcohol Dehydrogenase Complexed With NAD+ and 2,3-Difluorobenzyl Alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-11-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.114, 180.310, 86.912
Unit cell angles	90.00, 105.99, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.17969
Rwork	0.179
R-free	0.21400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hld
RMSD bond length	0.012
RMSD bond angle	1.290 *
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.27)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.040	0.180
Total number of observations	243387 *
Number of reflections	118298
<I/σ(I)>	16	3.1
Completeness [%]	88.0 *	50
Redundancy	2.1	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	6.7 *	25 *	MPD, pH 7.0, Dialysis, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	MPD	11 (%)
2	1	1	N-[Tris(hydroxymethyl)methyl]-2-aminoethanesulfonate buffer	50 (mM)
3	1	1	EDTA	0.25 (mM)	pH6.7
4	1	1	NAD+	1 (mM)
5	1	1	2,3-difluorobenzyl alcohol	17 (mM)
6	1	2	enzyme	10 (mg/ml)