3TJR

Crystal structure of a Rv0851c ortholog short chain dehydrogenase from Mycobacterium paratuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791750
Spacegroup name	P 21 21 2
Unit cell lengths	74.110, 130.370, 55.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.1662
Rwork	0.165
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ioy
RMSD bond length	0.011
RMSD bond angle	1.603
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.032	0.017	0.131
Number of reflections	70936	819	5213
<I/σ(I)>	27.39	55.74	8.22
Completeness [%]	99.0	89.2	99.8
Redundancy	3.7		3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MypaA.01097.i.A1 PW29443 at 32.8 mg/mL with full tag against JCSG+ screen condition A5: 0.2 M Mg formate, 20% PEG3350, with 15% ethylene glycol as cryo-protectant, crystal tracking ID 222227a5, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K