7UX4

Crystallographic snapshots of ternary complexes of thermophilic secondary alcohol dehydrogenase from Thermoanaerobacter pseudoethanolicus reveal the dynamics of ligand exchange and the proton relay network.

Replaces:  7JNS

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	2019-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	80.000, 122.960, 165.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.630 - 2.230
R-factor	0.1744
Rwork	0.173
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ykf
RMSD bond length	0.003
RMSD bond angle	0.640
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.630	2.470
High resolution limit [Å]	2.230	2.230
Number of reflections	61152	5096
<I/σ(I)>	8.8	1.1
Completeness [%]	92.6
Redundancy	6.7
CC(1/2)	0.996	0.384

Crystallization Conditions

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