8EE3

F93Y Horse Liver Alcohol Dehydrogenase in Complex with NADH and N-Cyclohexylformamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	44.328, 50.681, 92.930
Unit cell angles	92.49, 102.96, 109.00

Refinement procedure

Resolution	39.980 - 1.550
R-factor	0.1642
Rwork	0.163
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rm6
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.980	39.980	1.570
High resolution limit [Å]	1.550	8.470	1.550
Rmerge	0.056	0.026	0.730
Rmeas	0.065	0.030	0.880
Rpim	0.033	0.015	0.483
Total number of observations	376420	2466	12945
Number of reflections	99050	636	4098
<I/σ(I)>	12.6	46.7	1.4
Completeness [%]	91.5	96.8	76.8
Redundancy	3.8	3.9	3.2
CC(1/2)	0.999	0.999	0.640

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