3TSC

Crystal structure of short chain dehydrogenase MAP_2410 from Mycobacterium paratuberculosis bound to NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	57.980, 127.170, 69.690
Unit cell angles	90.00, 104.49, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.1648
Rwork	0.162
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pgx
RMSD bond length	0.012
RMSD bond angle	1.495
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		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.130	0.040	0.474
Number of reflections	60295	645	4364
<I/σ(I)>	10.54	29.58	3.21
Completeness [%]	98.5	89.7	97.3
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MypaA.01326.g.A1 PW29476 at 27.6 mg/mL against JCSG+ D5, 70% MPD, 0.1 M Hepes pH 7.5, crystal tracking ID 220650d3, VAPOR DIFFUSION, SITTING DROP, temperature 289K