3NT2

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

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	22.036 - 2.300
R-factor	0.24
Rwork	0.240
R-free	0.28640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3MZ0 (apo-IDH)
RMSD bond length	0.004
RMSD bond angle	0.782
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]	22.040	22.040	2.380
High resolution limit [Å]	2.300	4.940	2.300
Rmerge	0.103	0.065	0.739
Total number of observations		39704	36895
Number of reflections	45289
<I/σ(I)>	9.5	27.3	1.7
Completeness [%]	98.1	82.4	100
Redundancy	11.18	9.82	8.01

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