1HF3

ATOMIC X-RAY STRUCTURE OF LIVER ALCOHOL DEHYDROGENASE CONTAINING Cadmium and 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]	277
Detector technology	IMAGE PLATE
Detector	MARRESEARCH X-RAY RESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	43.900, 179.000, 50.500
Unit cell angles	90.00, 107.50, 90.00

Refinement procedure

Resolution	15.000 - 1.950
R-factor	0.167
Rwork	0.164
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ohx
RMSD bond length	0.014
RMSD bond angle	0.040
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.037 *	0.150
Total number of observations	94521 *
Number of reflections	45721 *
<I/σ(I)>	19	4.1
Completeness [%]	86.6	69.8
Redundancy	2.2

Crystallization Conditions

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

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Tris-HCl	50 (mM)
2	1	1	MPD	12 (%)	stepwise addition