3BTO

HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED TO NADH AND (1S,3S)3-BUTYLTHIOLANE 1-OXIDE

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-04
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	49.930, 180.200, 86.800
Unit cell angles	90.00, 106.00, 90.00

Refinement procedure

Resolution	20.000 - 1.660
R-factor	0.181 *
Rwork	0.185
R-free	0.21900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hld
RMSD bond length	0.020
RMSD bond angle	0.030
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	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.053	0.135
Total number of observations	307946 *
Number of reflections	155052
<I/σ(I)>	12.6	5.6
Completeness [%]	89.8	73.6
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	7	4 *	PROTEIN WAS CRYSTALLIZED BY THE BATCH DIALYSIS METHOD USING MPD AS THE PRECIPITANT AT PH 7.0, 50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL)METHYL]-2 AMINOETHANESULFONATE, WITH 0.66 MM NADH AND 0.76 MM 3-BUTYLTHIOLANE 1-OXIDE., batch dialysis

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	10 (mg/ml)
2	1	2	ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfonate	50 (mM)
3	1	2	NADH	0.66 (mM)
4	1	2	P1	0.23 (mM)	or 0.76 mM P3
5	1	2	MPD	25 (%)