6Y10

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q126H

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)	0.96600
Spacegroup name	I 2 2 2
Unit cell lengths	56.050, 80.570, 113.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.010 - 1.220
R-factor	0.1391
Rwork	0.138
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.008
RMSD bond angle	1.489
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]	46.010	1.250
High resolution limit [Å]	1.220	1.220
Number of reflections	75851	5601
<I/σ(I)>	13.49
Completeness [%]	99.1	99.4
Redundancy	6.96
CC(1/2)	0.999	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		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)