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000859976 1001_ $$00000-0003-2686-3771$$aHermann, Johannes$$b0
000859976 245__ $$aNeutron and X-ray crystal structures of Lactobacillus brevis alcohol dehydrogenase reveal new insights into hydrogen-bonding pathways
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000859976 520__ $$aLactobacillus brevis alcohol dehydrogenase (LbADH) is a well studied homotetrameric enzyme which catalyzes the enantioselective reduction of prochiral ketones to the corresponding secondary alcohols. LbADH is stable and enzymatically active at elevated temperatures and accepts a broad range of substrates, making it a valuable tool in industrial biocatalysis. Here, the expression, purification and crystallization of LbADH to generate large, single crystals with a volume of up to 1 mm3 suitable for neutron diffraction studies are described. Neutron diffraction data were collected from an H/D-exchanged LbADH crystal using the BIODIFF instrument at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany to a resolution dmin of 2.15 Å in 16 days. This allowed the first neutron crystal structure of LbADH to be determined. The neutron structure revealed new details of the hydrogen-bonding network originating from the ion-binding site of LbADH and provided new insights into the reasons why divalent magnesium (Mg2+) or manganese (Mn2+) ions are necessary for its activity. X-ray diffraction data were obtained from the same crystal at the European Synchrotron Radiation Facility (ESRF), Grenoble, France to a resolution dmin of 1.48 Å. The high-resolution X-ray structure suggested partial occupancy of Mn2+ and Mg2+ at the ion-binding site. This is supported by the different binding affinity of Mn2+ and Mg2+ to the tetrameric structure calculated via free-energy molecular-dynamics simulations.
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000859976 7001_ $$00000-0002-0767-1603$$aNowotny, Phillip$$b1
000859976 7001_ $$0P:(DE-Juel1)138266$$aSchrader, Tobias E.$$b2
000859976 7001_ $$0P:(DE-HGF)0$$aBiggel, Philipp$$b3
000859976 7001_ $$00000-0003-0263-232X$$aHekmat, Dariusch$$b4
000859976 7001_ $$00000-0002-1171-4194$$aWeuster-Botz, Dirk$$b5$$eCorresponding author
000859976 773__ $$0PERI:(DE-600)2175956-X$$a10.1107/S2053230X18015273$$gVol. 74, no. 12, p. 754 - 764$$n12$$p754 - 764$$tActa crystallographica / F Structural biology communications Section F$$v74$$x2053-230X$$y2018
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