3NTO

Crystal structure of K97V mutant myo-inositol dehydrogenase from Bacillus subtilis

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	2008-03-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97934
Spacegroup name	I 2 2 2
Unit cell lengths	52.270, 119.500, 128.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.670 - 1.912
R-factor	0.1696
Rwork	0.168
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo-IDH
RMSD bond length	0.007
RMSD bond angle	1.023
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000		1.960
High resolution limit [Å]	1.910	8.550	1.910
Rmerge	0.036	0.027	0.137
Number of reflections	31224	334	2002
<I/σ(I)>	33.41	50.2	9
Completeness [%]	98.7	80.5	86.8
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	277	0.2M CaCl2, 0.1M Hepes pH 7.5, 14% PEG 400, microbatch, temperature 277K