9CM6

Horse liver alcohol dehydrogenase V203L in complex with NADH and N-cylcohexyl formamide

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	2024-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	44.246, 50.393, 92.808
Unit cell angles	92.75, 102.92, 109.01

Refinement procedure

Resolution	37.870 - 1.470
R-factor	0.1583
Rwork	0.158
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.943
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]	39.700	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.131	1.421
Rmeas	0.140	1.527
Rpim	0.050	0.556
Total number of observations	869781	37888
Number of reflections	114028	5144
<I/σ(I)>	9	1.5
Completeness [%]	91.1
Redundancy	7.6	7.4
CC(1/2)	0.996	0.834

Crystallization Conditions

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