7U9N

S48A 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	2020-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	54.910, 68.656, 94.402
Unit cell angles	89.65, 76.00, 88.99

Refinement procedure

Resolution	35.930 - 2.200
R-factor	0.2155
Rwork	0.213
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
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]	38.130	38.130	2.250
High resolution limit [Å]	2.200	9.830	2.200
Rmerge	0.131	0.069	1.628
Rmeas	0.140	0.074	1.749
Rpim	0.050	0.027	0.634
Total number of observations	474125	5290	31749
Number of reflections	61757	688	4287
<I/σ(I)>	9.7	29	1.4
Completeness [%]	90.6	91	85.1
Redundancy	7.7	7.7	7.4
CC(1/2)	0.998	0.999	0.625

Crystallization Conditions

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