3NT4

Crystal structure of myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor NADH and 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	2009-03-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97934
Spacegroup name	I 21 3
Unit cell lengths	184.368, 184.368, 184.368
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.661 - 2.500
R-factor	0.2361
Rwork	0.234
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3MZ0 (apo-IDH)
RMSD bond length	0.003
RMSD bond angle	0.738
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7L)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.960	45.960	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.095	0.045	0.830
Total number of observations		90939	35787
Number of reflections	40387
<I/σ(I)>	12.7	35.8	1.2
Completeness [%]	100.0	99.8	99.9
Redundancy	19.14	21.71	8.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.4	298	0.2M di-sodium tartate, 2.2M ammonium sulfate, pH 5.4, microbatch, temperature 298K