8EIW

Cobalt(II)-substituted 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	2022-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	54.960, 71.640, 92.680
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	39.120 - 1.650
R-factor	0.1797
Rwork	0.178
R-free	0.20440
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]	39.120	39.120	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.123	0.043	2.105
Rmeas	0.127	0.044	2.188
Total number of observations	1138596
Number of reflections	84133	985	6195
<I/σ(I)>	12.05	46.72	1.38
Completeness [%]	99.7	98.8	99.4
Redundancy	13.533	13.617	13.31
CC(1/2)	0.999	1.000	0.658

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