7UUT

Ternary complex crystal structure of secondary alcohol dehydrogenases from the Thermoanaerobacter ethanolicus mutants C295A and I86A provides better understanding of catalytic mechanism

Replaces:  7JNU

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	79.870, 124.560, 166.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.470 - 1.890
R-factor	0.2005
Rwork	0.200
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ykf
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.240	1.960
High resolution limit [Å]	1.890	1.890
Number of reflections	89509	4475
<I/σ(I)>	15
Completeness [%]	94.0
Redundancy	21.3
CC(1/2)	0.999	0.365

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.6 M KCl, 12% PEG 3350, 50 mM HEPES buffer pH 7.5