7UQ9

S48T 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)	0.979
Spacegroup name	P 1
Unit cell lengths	44.356, 51.269, 92.824
Unit cell angles	92.37, 103.03, 109.50

Refinement procedure

Resolution	38.260 - 1.400
R-factor	0.1575
Rwork	0.156
R-free	0.18340
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]	38.260	38.260	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.110	0.082	1.299
Rmeas	0.118	0.088	1.404
Rpim	0.043	0.031	0.525
Total number of observations	984107	6952	44642
Number of reflections	130465	888	6446
<I/σ(I)>	9.2	22.6	1.5
Completeness [%]	88.8	98.6	87.3
Redundancy	7.5	7.8	6.9
CC(1/2)	0.987	0.995	0.704

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