3IJR

2.05 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	112.749, 123.203, 169.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.050
R-factor	0.15891
Rwork	0.157
R-free	0.19348
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i3o
RMSD bond length	0.010
RMSD bond angle	1.420
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.071	0.465
Number of reflections	284777
<I/σ(I)>	17.19	2.99
Completeness [%]	100.0	100
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	25% PEG 3350, 0.2M Ammonium sulfate, 0.1M Bis-Tris pH 5.5, 10mm NAD+. Paratone-N used as a cryoprotectant , VAPOR DIFFUSION, SITTING DROP, temperature 295K