4L9R

Crystal Structure of apo A12K/D35S 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	2010-07-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97918
Spacegroup name	I 2 2 2
Unit cell lengths	52.070, 121.110, 128.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.836 - 1.950
R-factor	0.1932
Rwork	0.192
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mz0
RMSD bond length	0.007
RMSD bond angle	1.033
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]	88.125	47.836	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.060	0.569
Total number of observations		13160	64305
Number of reflections	30058
<I/σ(I)>	16.4	10.5	1.3
Completeness [%]	99.9	97.7	100
Redundancy	14.8	12.9	14.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	298	0.96 M sodium citrate, pH 7.0, MICROBATCH, temperature 298K