8ZA3

lbADH mutant A144F with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	I 2 2 2
Unit cell lengths	55.900, 82.360, 112.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.670 - 1.560
R-factor	0.1639
Rwork	0.163
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.250	1.590
High resolution limit [Å]	1.560	1.560
Number of reflections	36446	1464
<I/σ(I)>	27.7
Completeness [%]	97.5
Redundancy	10.5
CC(1/2)	0.999	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	30% PEG1000 0.1 M Tris pH 8.5