4MIO

Crystal Structure of myo-inositol dehydrogenase from Lactobacillus casei in complex with NAD(H) and myo-inositol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-06
Detector	RAYONIX MX300HE
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	106.693, 110.480, 126.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.865 - 1.500
R-factor	0.1809
Rwork	0.180
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.280	48.865	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.037	0.797
Total number of observations		54641	213461
Number of reflections	238638
<I/σ(I)>	16.8	14.3	0.9
Completeness [%]	100.0	99.9	100
Redundancy	7	6.8	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	298	ammonium sulfate, pH 6.5, MICROBATCH, temperature 298K