7D5N

Crystal structure of inositol dehydrogenase homolog complexed with NADH and myo-inositol from Azotobacter vinelandii

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	CCD
Collection date	2011-11-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.980
Spacegroup name	P 21 21 2
Unit cell lengths	99.810, 151.530, 48.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.166 - 1.800
Rwork	0.179
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dty
RMSD bond length	0.007
RMSD bond angle	1.425
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.064	0.558
Number of reflections	63455	2999
<I/σ(I)>	19.9	2.5
Completeness [%]	92.5	59.7
Redundancy	6.9	5.3
CC(1/2)	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Ca acetate, 14% PEG3350,10 mM NADH, 50 mM myo-inositol