9CMQ

Horse liver alcohol dehydrogenase V203A 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	2024-04-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	44.243, 50.508, 92.812
Unit cell angles	92.34, 103.03, 109.22

Refinement procedure

Resolution	34.800 - 1.490
R-factor	0.1556
Rwork	0.154
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.952
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]	34.800	1.510
High resolution limit [Å]	1.490	1.490
Rmerge	0.093	1.248
Rmeas	0.108	1.451
Rpim	0.054	0.738
Total number of observations	422327	19351
Number of reflections	108281	5120
<I/σ(I)>	9.2	1.5
Completeness [%]	90.2
Redundancy	3.9	3.8
CC(1/2)	0.997	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	PEG 400, Tris Buffer