8ZA1

lbADH mutant E144R 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	55.710, 82.510, 113.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.860 - 1.600
R-factor	0.1497
Rwork	0.149
R-free	0.16540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.978
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]	33.330	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	34777	1705
<I/σ(I)>	18.7
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.999	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	30% PEG400 0.2 M MgCl2 0.1 M Hepes pH 7.5