8E7U

F93A 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	2020-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	44.245, 50.771, 92.686
Unit cell angles	92.32, 102.96, 109.31

Refinement procedure

Resolution	38.020 - 1.190
R-factor	0.146
Rwork	0.145
R-free	0.15810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.020	38.020	1.210
High resolution limit [Å]	1.190	6.540	1.190
Rmerge	0.114	0.060	1.260
Rmeas	0.119	0.062	1.326
Rpim	0.031	0.016	0.404
Total number of observations	3069934	22296	88319
Number of reflections	227252	1414	8585
<I/σ(I)>	10.2	31.4	1.6
Completeness [%]	97.3	99.4	74.5
Redundancy	13.5	15.8	10.3
CC(1/2)	0.999	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG400 (10%-25%), 2mM NADH, 10mM N-cyclohexylformamide in Tris buffer at pH 8.20