6H07

X-ray structure of Lactobacillus brevis alcohol dehydrogenase

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	2018-06-17
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.968
Spacegroup name	P 21 2 21
Unit cell lengths	56.030, 83.310, 114.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.150 - 1.482
R-factor	0.18126
Rwork	0.180
R-free	0.20304
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nxq
RMSD bond length	0.025
RMSD bond angle	2.171
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180302)
Data scaling software	XDS (VERSION Jan 26, 2018 BUILT=20180302)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.150	1.535
High resolution limit [Å]	1.482	1.482
Rmerge	0.069	1.664
Rmeas	0.073	0.810
Rpim	0.023	0.553
Number of reflections	882139
<I/σ(I)>	17.4
Completeness [%]	98.2	93.25
Redundancy	6.4	9.8
CC(1/2)	0.999	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	PEG 550 MME, Magnesium chloride, HEPES