8PA2

Crystal structure of alcohol dehydrogenase/ketoreductase variant from Thermus thermophilus apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.965
Spacegroup name	P 1 21 1
Unit cell lengths	70.981, 92.937, 79.601
Unit cell angles	90.00, 107.87, 90.00

Refinement procedure

Resolution	46.500 - 2.100
R-factor	0.18023
Rwork	0.178
R-free	0.21511
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.499
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.500	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.060	0.321
Rmeas	0.075	0.391
Rpim	0.044	0.220
Total number of observations		13695
Number of reflections	55663	4646
<I/σ(I)>	10.6	2.7
Completeness [%]	97.0
Redundancy	2.8	2.9
CC(1/2)	0.973	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	20 % PEG3350, 0.1 M ammonium sulfate, 0.1M bis-tris propane pH 7.8