8ECU

F93S 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	44.030, 49.770, 92.570
Unit cell angles	93.27, 102.80, 108.49

Refinement procedure

Resolution	39.270 - 1.300
R-factor	0.143
Rwork	0.142
R-free	0.16440
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]	39.270	39.270	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.099	0.068	1.280
Rmeas	0.104	0.071	1.373
Total number of observations	1583338
Number of reflections	164848	1981	11383
<I/σ(I)>	10.75	30.51	1.47
Completeness [%]	93.0	99.1	86.6
Redundancy	9.605	10.923	7.541
CC(1/2)	0.998	0.998	0.764

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