3IP1

Structure of putative alcohol dehydrogenase (TM_042) from Thermotoga maritima

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	81.365, 131.555, 161.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.090
R-factor	0.209
Rwork	0.207
R-free	0.24800
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.279
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.090	4.500	2.090
Rmerge	0.125	0.068	0.839
Number of reflections	94344
<I/σ(I)>	7.2
Completeness [%]	99.9	99.9	99.8
Redundancy	6.2	6.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1M Bis-Tris pH 5.5, 25% PEG 3350, 0.2M MgCl2, Vapor diffusion, Sitting drop, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1M Bis-Tris pH 5.5, 25% PEG 3350, 0.2M MgCl2, Vapor diffusion, Sitting drop, temperature 298K