6KTL

Crystal structure of scyllo-inositol dehydrogenase R178A mutant, complexed with NAD and myo-inositol, from Paracoccus laeviglucosivorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2018-12-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	90.592, 128.191, 137.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.900 - 1.650
R-factor	0.165
Rwork	0.164
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yab
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.073	0.550
Number of reflections	191340	13572
<I/σ(I)>	16	4.4
Completeness [%]	99.6
Redundancy	6.6
CC(1/2)	0.999	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium citrate, pH 5.2, and 20% PEG3350