8EIY

Cobalt(II)-substituted S48T 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	2022-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	55.100, 71.540, 92.440
Unit cell angles	90.00, 102.95, 90.00

Refinement procedure

Resolution	39.090 - 2.550
R-factor	0.2104
Rwork	0.208
R-free	0.26340
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]	39.090	39.090	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.154	0.039	1.654
Rmeas	0.166	0.043	1.780
Total number of observations	155570
Number of reflections	22067	270	1651
<I/σ(I)>	9.41	34.65	1.79
Completeness [%]	95.7	96.1	96.8
Redundancy	7.05	6.611	7.251
CC(1/2)	0.998	0.999	0.734

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 Co(II) acetate in 50mM Tris buffer at pH 8.20