3NT5

Crystal structure of myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor and product inosose

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	183.498, 183.498, 183.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.122 - 2.901
R-factor	0.2434
Rwork	0.241
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3MZ0 (apo-IDH)
RMSD bond length	0.010
RMSD bond angle	1.335
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]	39.122	39.120	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.130	0.052	0.905
Total number of observations		57252	58080
Number of reflections	25421
<I/σ(I)>	8.2	25.4	1.3
Completeness [%]	100.0	100	100
Redundancy	22.38	21.49	22.8

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