7QUY

Alcohol Dehydrogenase from Thauera aromatica complexed with NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2019-09-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.915890
Spacegroup name	C 2 2 21
Unit cell lengths	75.423, 239.331, 168.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.370 - 2.600
R-factor	0.2171
Rwork	0.215
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h6e
RMSD bond length	0.008
RMSD bond angle	1.559
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.370	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.090	1.110
Rpim	0.050	0.630
Number of reflections	47369	4598
<I/σ(I)>	15.6
Completeness [%]	100.0
Redundancy	8.1	7.8
CC(1/2)	1.000	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris HCl pH 8.5; 0.05 M MgCl2, 12% v/v methylpentanediol