3GOH

Crystal structure of alcohol dehydrogenase superfamily protein (NP_718042.1) from Shewanella oneidensis at 1.55 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-29
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97954, 0.91837, 0.97925
Spacegroup name	C 1 2 1
Unit cell lengths	98.068, 52.046, 68.936
Unit cell angles	90.00, 95.29, 90.00

Refinement procedure

Resolution	27.597 - 1.550
R-factor	0.173
Rwork	0.172
R-free	0.20300
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.696
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.597	27.597	1.610
High resolution limit [Å]	1.550	3.330	1.550
Rmerge	0.032	0.021	0.767
Number of reflections	48566	9124	9516
<I/σ(I)>		27.4	1.4
Completeness [%]	93.4	91.3	89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	NANODROP, 20.0% Ethanol, 0.1M Tris-HCl pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K