5ITG

Crystal structure of D-sorbitol dehydrogenase in substrate-free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-14
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	148.996, 72.996, 97.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
Rwork	0.216
R-free	0.25310
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.177
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.084	0.074	0.373
Total number of observations	1052126
Number of reflections	75784
<I/σ(I)>	9.3
Completeness [%]	96.7	93.9	75
Redundancy	13.9	12.7	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	PEG3350, magnesium chloride, HEPES