8ECS

F93G 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	44.100, 50.280, 92.570
Unit cell angles	92.75, 102.88, 108.97

Refinement procedure

Resolution	37.750 - 1.200
R-factor	0.1485
Rwork	0.148
R-free	0.16200
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]	37.750	37.750	1.230
High resolution limit [Å]	1.200	5.350	1.200
Rmerge	0.066	0.040	1.081
Rmeas	0.072	0.044	1.200
Total number of observations	1440286
Number of reflections	211968	2549	12268
<I/σ(I)>	11.8	36.83	1.39
Completeness [%]	92.5	99	72.5
Redundancy	6.795	7.053	5.264
CC(1/2)	0.999	0.998	0.779

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