1R37

Alcohol dehydrogenase from sulfolobus solfataricus complexed with NAD(H) and 2-ethoxyethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	110
Detector technology	CCD
Collection date	2002-04-07
Detector	ADSC QUANTUM 4
Spacegroup name	C 1 2 1
Unit cell lengths	131.064, 83.014, 68.674
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	25.000 - 2.300
Rwork	0.193
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jvb
RMSD bond length	0.006
RMSD bond angle	1.610 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.058	0.071
Total number of observations	70105 *
Number of reflections	29287
<I/σ(I)>	14	8.8
Completeness [%]	89.5	60.8
Redundancy	2.4	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	23 *	40%(V/V) 2-ethoxyethanol, 100MM NA/K phosphate, 200MM NACL, 2MM NAD+(NADH), pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	NAD+	2 (mM)
3	1	drop	2,2,2-trifluoroethanol	10 (mM)
4	1	reservoir	sodium/pootassium phosphate	100 (mM)	pH6.2
5	1	reservoir		200 (mM)
6	1	reservoir	2-ethoxyethanol	40 (%(v/v))