8ECT

F93AL57A 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	2020-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	44.010, 49.940, 92.650
Unit cell angles	92.67, 102.92, 108.20

Refinement procedure

Resolution	37.430 - 1.600
R-factor	0.1787
Rwork	0.178
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
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]	37.430	37.430	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.083	0.054	1.237
Rmeas	0.087	0.057	1.331
Total number of observations	887230
Number of reflections	92651	1049	6731
<I/σ(I)>	12.93	43.88	1.56
Completeness [%]	96.8	98.7	94.6
Redundancy	9.576	11.099	7.291
CC(1/2)	0.999	0.999	0.799

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