3PGX

Crystal structure of a putative carveol dehydrogenase from Mycobacterium paratuberculosis bound to nicotinamide adenine dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	130.030, 57.920, 131.740
Unit cell angles	90.00, 91.35, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.1471
Rwork	0.145
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oec
RMSD bond length	0.015
RMSD bond angle	1.484
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.093	0.024	0.471
Number of reflections	82274	987	5976
<I/σ(I)>	14.15	34.5	3.6
Completeness [%]	97.9	97.6	97
Redundancy	4.6		4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	protein at 23.8 mg/mL in 20 mM Hepes pH 7, 300 mM NaCl, 5% glycerol, DTT, 0.2 M MgCl2, 0.1 M Bis Tris, 25% PEG 3350 with 25% ethylene glycol as cryo-protectant, VAPOR DIFFUSION, SITTING DROP, temperature 289K