4MH1

Crystal structure and functional studies of quinoprotein L-sorbose dehydrogenase from Ketogulonicigenium vulgare Y25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-22
Detector	MAR CCD 165 mm
Wavelength(s)	0.9792
Spacegroup name	P 4 3 2
Unit cell lengths	201.530, 201.530, 201.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.137 - 2.700
R-factor	0.2263
Rwork	0.226
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yiq
RMSD bond length	0.009
RMSD bond angle	1.421
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.700	7.320	2.700
Number of reflections	37049
Completeness [%]	80.0	100	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	1.7M ammonium sulfate, 5mM PQQ, 5mM CaCl2, 0.1M HEPES, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K