3RF7

Crystal structure of an Iron-containing alcohol dehydrogenase (Sden_2133) from Shewanella denitrificans OS-217 at 2.12 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	I 41 2 2
Unit cell lengths	121.074, 121.074, 275.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.947 - 2.120
R-factor	0.1826
Rwork	0.182
R-free	0.19680
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.411
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.947	29.947	2.180
High resolution limit [Å]	2.120	9.480	2.120
Rmerge		0.066	1.388
Total number of observations		4693	31495
Number of reflections	58332
<I/σ(I)>	8.1	20.7	1.6
Completeness [%]	100.0	97	100
Redundancy	7.4	6.4	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	277	0.300M calcium chloride, 26.00% polyethylene glycol 400, 0.1M HEPES pH 7.9, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K