3NTR

Crystal structure of K97V mutant of myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor NAD 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	2009-06-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97934
Spacegroup name	I 21 3
Unit cell lengths	183.695, 183.695, 183.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.808 - 2.650
R-factor	0.2339
Rwork	0.232
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3NT2 (holo-IDH)
RMSD bond length	0.010
RMSD bond angle	1.253
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.8.0L)
Phasing software	MOLREP
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.810	19.810	2.740
High resolution limit [Å]	2.650	5.670	2.650
Rmerge	0.150	0.067	0.869
Total number of observations		33545	24345
Number of reflections	29913
<I/σ(I)>	6.4	20.2	1.5
Completeness [%]	100.0	100	100
Redundancy	10.59	10.56	8.23

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.4	298	0.1M tri-sodium citrate pH 5.4, 2M ammonium sulfate, microbatch, temperature 298K