Year: 2018
Type: erratum
Abstract: W e recently realized that five high-to atomic-resolution crystal structures of the Pseudomonas serine-carboxyl proteinase (subsequently renamed sedolisin), published in Biochemistry in 2001, exhibited some local refinement errors (although they were globally correct).These errors included missing atoms that were clearly present in the electron density, incorrect (zero or negative) atomic displacement parameters of the strongly bound calcium ion, and incorrect side chain conformations of the ligands of that ion.No significant errors were found in the models of the inhibitors bound to the enzyme.This realization led us to complete a re-refinement of all five structures, using the original diffraction data and the same software (Shelxl) as in the originally reported work.During the re-refinement, we also re-evaluated the conformation of a number of glutamine and asparagine side chains, optimizing their patterns of hydrogen bonding.Because the Protein Data Bank validation reports of the original structures did not indicate any obvious problems, re-refinement did not change global statistics in a significant way, but we consider the newly refined structures to be much more representative of the structures of the inhibitor complexes of this enzyme.Table 1 repeats the data collection statistics reported in Table 1 in the original publication and summarizes the statistics after our re-refinement.
Source: Biochemistry
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2900612149