6HLF

X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant - K32A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.968
Spacegroup name	I 2 2 2
Unit cell lengths	55.580, 81.780, 114.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 1.550
R-factor	0.1732
Rwork	0.172
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.007
RMSD bond angle	1.409
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	1.608
High resolution limit [Å]	1.550	1.552
Rmerge	0.081	2.356
Rmeas	0.085	2.494
Rpim	0.028	0.810
Number of reflections	38205	3772
<I/σ(I)>	17.07	0.74
Completeness [%]	99.6	97.39
Redundancy	9.1	9.2
CC(1/2)	0.999	0.405

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	Protein solution (30 g LbADH L -1 , 20 mM HEPES/NaOH pH 7.0, 1 mM MgCl 2 and precipitation buffer (1 mM Tris/HCl pH 7.5, 50 mM MgCl 2 and 273 mM PEG 550 MME)