7UTW

Cd-substituted 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	2021-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	44.206, 50.807, 92.903
Unit cell angles	92.39, 102.93, 109.33

Refinement procedure

Resolution	38.020 - 1.330
R-factor	0.139
Rwork	0.138
R-free	0.16500
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]	38.020	38.020	1.350
High resolution limit [Å]	1.330	7.280	1.330
Rmerge	0.071	0.030	1.035
Rmeas	0.076	0.032	1.113
Rpim	0.027	0.011	0.406
Total number of observations	1155326	8075	50726
Number of reflections	150446	1019	7025
<I/σ(I)>	16.1	56	2.2
Completeness [%]	88.5	99	83.4
Redundancy	7.7	7.9	7.2
CC(1/2)	0.999	0.999	0.828

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