7UTC

Crystal structure of secondary alcohol dehydrogenases from the Thermoanaerobacter ethanolicus with NADP and transition-state analogue inhibitor DMSO

Replaces:  7JNQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-10
Detector	MAR CCD 130 mm
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	79.709, 125.325, 137.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.260 - 1.850
R-factor	0.1798
Rwork	0.178
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ykf
RMSD bond length	0.004
RMSD bond angle	0.702
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]	68.900	2.100
High resolution limit [Å]	1.850	1.850
Number of reflections	67445	3372
<I/σ(I)>	16
Completeness [%]	93.9
Redundancy	14.7
CC(1/2)	0.999	0.427

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