8EIX

Cobalt(II)-substituted S48A Horse Liver Alcohol Dehydrogenase in Complex with NADH and N-Cyclohexylformamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	56.270, 57.560, 68.250
Unit cell angles	72.32, 74.88, 71.60

Refinement procedure

Resolution	37.360 - 2.460
R-factor	0.2079
Rwork	0.206
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rm6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.360	37.360	2.520
High resolution limit [Å]	2.460	11.000	2.460
Rmerge	0.139	0.063	1.964
Rmeas	0.150	0.067	2.130
Total number of observations	188569
Number of reflections	27150	293	1993
<I/σ(I)>	9.4	28.05	1.52
Completeness [%]	98.1	95.1	97.9
Redundancy	6.945	7.369	6.789
CC(1/2)	0.997	0.998	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	tert-butanol(12%-20%), 2mM NADH, 3.3mM N-cyclohexylformamide, 1mM cobalt(II) acetate in 50mM Tris buffer at pH 8.20