7QUL

Alcohol Dehydrogenase from Thauera aromatica K319A/K320A mutant

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	2019-10-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.915890
Spacegroup name	I 1 2 1
Unit cell lengths	51.625, 72.892, 81.276
Unit cell angles	90.00, 103.59, 90.00

Refinement procedure

Resolution	36.470 - 1.800
R-factor	0.2153
Rwork	0.212
R-free	0.27420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h6e
RMSD bond length	0.009
RMSD bond angle	1.639
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]	36.470	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.130	0.370
Rpim	0.110	0.320
Number of reflections	27158	1606
<I/σ(I)>	6.1	3.4
Completeness [%]	99.9
Redundancy	4
CC(1/2)	0.970	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	bis-Tris pH 6.5; 25% (w/v) PEG 3350