9NKK

Horse liver alcohol dehydrogenase T178A in complex with NADH and N-cylcohexyl formamide

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	2025-01-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	43.804, 49.817, 92.465
Unit cell angles	93.05, 102.79, 108.27

Refinement procedure

Resolution	43.990 - 1.440
R-factor	0.1687
Rwork	0.167
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.791
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.990	1.520
High resolution limit [Å]	1.440	1.440
Rmerge	0.071	0.606
Rmeas	0.087	0.774
Rpim	0.050	0.475
Total number of observations	236143	26983
Number of reflections	95034	12032
<I/σ(I)>	4.9	2.2
Completeness [%]	73.8
Redundancy	2.5	2.2
CC(1/2)	0.994	0.478

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	PEG400, 50mM Tris-HCl Buffer at pH8, co crystallized with 4mM NADH and 20mM CXF. Protein at 25 mg /mL