1RJW

CRYSTAL STRUCTURE OF NAD(+)-DEPENDENT ALCOHOL DEHYDROGENASE FROM BACILLUS STEAROTHERMOPHILUS STRAIN LLD-R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	93
Detector technology	CCD
Collection date	2000-06-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.908
Spacegroup name	P 21 21 21
Unit cell lengths	68.322, 138.222, 158.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.440 - 2.350
R-factor	0.214
Rwork	0.214
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	E. COLI NAD(+)-DEPENDENT TETRAMERIC ALCOHOL DEHYDROGENASE
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.440	2.370
High resolution limit [Å]	2.350	2.350
Rmerge	0.068	0.348
Number of reflections	55369
<I/σ(I)>	12.2	6.3
Completeness [%]	87.5	90.6
Redundancy	4.769	4.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20MG/ML PROTEIN, 100MM HEPES, 12% TRIFLUOROETHANOL, 12% PEG 4000, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 293K