3T7C

Crystal structure of carveol dehydrogenase from Mycobacterium avium bound to NAD

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	2011-06-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	69.550, 108.410, 148.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.162
Rwork	0.160
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oec
RMSD bond length	0.012
RMSD bond angle	1.545
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		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.095	0.026	0.480
Number of reflections	79986	842	5950
<I/σ(I)>	13.78	36.46	3.84
Completeness [%]	97.0	80.7	98.9
Redundancy	4.1		3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	MyavA.01326.e.A1 PS00804 at 43.4 mg/mL against JCSG+ H3 25% PEG 3350, 0.1 M BisTris pH 5.5, crystal tracking ID 218190h3, VAPOR DIFFUSION, SITTING DROP, temperature 289K