4E6P

Crystal structure of a probable sorbitol dehydrogenase (Target PSI-012078) from Sinorhizobium meliloti 1021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	83.190, 90.407, 87.228
Unit cell angles	90.00, 118.08, 90.00

Refinement procedure

Resolution	29.302 - 2.096
R-factor	0.1633
Rwork	0.161
R-free	0.20620
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.012
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.058	0.031	0.182
Number of reflections	65989
<I/σ(I)>	11.7
Completeness [%]	98.6	98.8	93.5
Redundancy	6.8	7.4	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	THE CRYSTAL WAS SOAKED WITH 5mM NAD BEFORE FREEZING. Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol; Reservoir (0.2M Potassium Chloride, 20% PEG 3350 - MCSG1 #89), Cryoprotection (Ethylene glycol), Sitting Drop Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP