3NTQ

Crystal structure of K97V mutant myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor NAD

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	184.387, 184.387, 184.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.883 - 2.600
R-factor	0.2315
Rwork	0.230
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3NT2 (holo-IDH)
RMSD bond length	0.009
RMSD bond angle	1.165
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]	19.883	19.880	2.690
High resolution limit [Å]	2.600	5.570	2.600
Rmerge	0.092	0.049	0.856
Total number of observations		19890	20279
Number of reflections	31891
<I/σ(I)>	8	24.8	1.6
Completeness [%]	99.5	96	100
Redundancy	6.5	6.2	6.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.4	298	0.1M tri-sodium citrate pH 5.4, 2.6M ammonium sulfate, microbatch, temperature 298K