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. Author manuscript; available in PMC: 2011 May 1.

Published in final edited form as: J Inorg Biochem. 2010 Jan 7;104(5):512–522. doi: 10.1016/j.jinorgbio.2009.12.022

a) Selected ball and stick models of QM/MM re-refined (selected weighting factor w_a=1.0) Human β2 Alcohol Dehydrogenase Ternary complex structures of the catalytic zinc binding site in Chain A starting from different CNS/MM refined structures, MM01Q1 (Green for carbon atoms), MM07Q1 (Cyan for carbon atoms) and MM1Q1 (Yellow for carbon atoms), MM2Q1 (Pink for carbon atoms). b) 2F_o − F_c electron density maps for the catalytic zinc binding site obtained from different CNS/MM starting structures.

a) Selected ball and stick models of QM/MM re-refined (selected weighting factor w_a=1.0) Human β2 Alcohol Dehydrogenase Ternary complex structures of the catalytic zinc binding site in Chain A starting from different CNS/MM refined structures, MM01Q1 (Green for carbon atoms), MM07Q1 (Cyan for carbon atoms) and MM1Q1 (Yellow for carbon atoms), MM2Q1 (Pink for carbon atoms). b) 2F_o − F_c electron density maps for the catalytic zinc binding site obtained from different CNS/MM starting structures.