6ZDZ

Tetragonal crystal structure of the bulky-bulky ketone specific alcohol dehydrogenase from Comamonas testosteroni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	103.481, 103.481, 112.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.740 - 2.153
R-factor	0.1925
Rwork	0.191
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bmv
RMSD bond length	0.002
RMSD bond angle	0.439
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.153	2.361
High resolution limit [Å]	2.153	2.153
Number of reflections	23618	1182
<I/σ(I)>	17.2	1.6
Completeness [%]	70.1	14.8
Redundancy	25.3	24.1
CC(1/2)	0.998	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	10 % polyethylene glycol 4000, 0.2 M magnesium chloride, 60 mM potassium sulphate, 0.1 M MES buffer, pH 6.5