6Y15

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant T102E_Q126K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-12
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000002
Spacegroup name	I 2 2 2
Unit cell lengths	55.950, 84.500, 114.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.650 - 1.800
R-factor	0.1604
Rwork	0.159
R-free	0.19340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.006
RMSD bond angle	1.302
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]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Number of reflections	25435	1869
<I/σ(I)>	10.46
Completeness [%]	99.2	99.9
Redundancy	13.15
CC(1/2)	0.995	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	293	Protein solution (10 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 100 g/L PEG 550 MME)