7A2B

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q207D

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	2019-11-28
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	55.820, 80.520, 115.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.260 - 1.399
Rwork	0.144
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.006
RMSD bond angle	1.290
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	PHASER (5.8.0258)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.830	1.490
High resolution limit [Å]	1.399	1.400
Rmeas	0.050	0.174
Number of reflections	98425	15718
<I/σ(I)>	17.4	5.43
Completeness [%]	99.6	98.6
Redundancy	4.07	3.91
CC(1/2)	0.999	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	Protein solution (10 g/L LbADH, 20mM HEPES/NaOH pH7.0, 1 mM MgCl2) and precipitation buffer (1 mM Tris/HCl pH 7.0, 50 mM MgCl2 and 100 g/L PEG 550 MME)