6Y1C

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant D54F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	293
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	55.760, 81.090, 113.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.390 - 1.410
R-factor	0.1274
Rwork	0.126
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.007
RMSD bond angle	1.382
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]	46.390	1.440
High resolution limit [Å]	1.408	1.408
Number of reflections	97917	6907
<I/σ(I)>	15.73
Completeness [%]	98.0	94.5
Redundancy	13.41
CC(1/2)	0.999	0.606

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)