4L8V

Crystal Structure of A12K/D35S mutant myo-inositol dehydrogenase from Bacillus subtilis with bound cofactor NADP

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	2010-08-18
Detector	RAYONIX MX-300
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	50.630, 190.290, 90.240
Unit cell angles	90.00, 100.31, 90.00

Refinement procedure

Resolution	47.572 - 2.090
R-factor	0.1903
Rwork	0.188
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mz0
RMSD bond length	0.008
RMSD bond angle	1.108
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.145	47.573	2.200
High resolution limit [Å]	2.090	6.610	2.090
Rmerge		0.039	0.330
Number of reflections	98648
<I/σ(I)>	17	16.2	2.3
Completeness [%]	99.7	95.2	98.9
Redundancy	7.6	7.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8	298	0.1 M magnesium formate, 15% PEG3350, pH 8.0, MICROBATCH, temperature 298K