1HET

atomic X-ray structure of liver alcohol dehydrogenase containing a hydroxide adduct to NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	MARRESEARCH X-RAY RESEARCH
Spacegroup name	P 1
Unit cell lengths	51.100, 44.400, 94.000
Unit cell angles	104.60, 101.50, 70.50

Refinement procedure

Resolution	20.000 - 1.150
R-factor	0.123
Rwork	0.118
R-free	0.13500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ohx
RMSD bond length	0.015
RMSD bond angle	0.034
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.054	0.380
Total number of observations	684025 *
Number of reflections	267243
<I/σ(I)>	13.1	2
Completeness [%]	94.5	89.7
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8.2		pH 8.20

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG400	20 (%)
2	1	1	Tris-HCl	0.05 (M)
3	1	1	MPD	0.5 (%)