6Y1B

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant K32A_Q126K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000089622351307
Spacegroup name	P 21 2 21
Unit cell lengths	56.280, 82.030, 114.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.970 - 1.400
R-factor	0.1066
Rwork	0.105
R-free	0.13550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.011
RMSD bond angle	1.535
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XSCALE (Mar 15, 2019)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	1.490
High resolution limit [Å]	1.400	1.400
Number of reflections	102746	29422
<I/σ(I)>	16.34
Completeness [%]	99.6	90.8
Redundancy	6.17
CC(1/2)	0.999	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	Protein solution (5 g/L LbADH , 20 mM HEPES/NaOH pH 7.0, 1 mM MgCl2 and precipitation buffer (1 mM Tris/HCl pH 7.0, 50 mM MgCl2 and 50 g/L PEG 550 MME)