6Y0S

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant T102E

This is a non-PDB format compatible entry.

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)	1.000
Spacegroup name	P 21 2 21
Unit cell lengths	55.620, 81.150, 115.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.068 - 1.440
Rwork	0.130
R-free	0.16840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.005
RMSD bond angle	1.280
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XSCALE (Mar 15, 2019)
Phasing software	PHASES (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.068	1.470
High resolution limit [Å]	1.440	1.440
Rmeas	0.109
Number of reflections	94960	6977
<I/σ(I)>	16.16	2.06
Completeness [%]	99.7	99.9
Redundancy	12.9	13
CC(1/2)	0.999	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Protein solution ( 10 g/L LbADH , 20 mM HEPES/NaOH pH 7.0, 1 mM MgCl2 and precipitation buffer (100 mM Tris/HCl pH 7.0, 50 mM MgCl2 and 100 g/L PEG 550 MME)