4N54

Crystal structure of scyllo-inositol dehydrogenase from Lactobacillus casei with bound cofactor NAD(H) and scyllo-inositol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-26
Detector	RAYONIX MX300HE
Wavelength(s)	0.97959
Spacegroup name	P 21 21 21
Unit cell lengths	85.250, 99.830, 192.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.606 - 2.050
R-factor	0.2244
Rwork	0.222
R-free	0.26110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kmx
RMSD bond length	0.016
RMSD bond angle	1.329
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.255	45.606	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge		0.067	0.777
Number of reflections	100263
<I/σ(I)>	7	8.4	0.9
Completeness [%]	96.9	99.4	95.1
Redundancy	6.2	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	298	0.1 M magnesium chloride, 0.050 M HEPES pH 7.5, 15% w/v PEG400, 0.0125 M Tris-HCl, pH 8.0, MICROBATCH, temperature 298K