Recent papers highlight the presence of large numbers of compressed angles in metal ion coordination geometries for metalloprotein entries in the worldwide Protein Data Bank, due mainly to multidentate coordination. The prevalence of these compressed angles has raised the controversial idea that significantly populated aberrant or even novel coordination geometries may exist. Some of these papers have undergone severe criticism, apparently due to views held that only canonical coordination geometries exist in significant numbers. While criticism of controversial ideas is warranted and to be expected, we believe that a line was crossed where unfair criticism was put forth to discredit an inconvenient result that compressed angles exist in large numbers, which does not support the dogmatic canonical coordination geometry view. We present a review of the major controversial results and their criticisms, pointing out both good suggestions that have been incorporated in new analyses, but also unfair criticism that was put forth to support a particular view. We also suggest that better science is enabled through: (i) a more collegial and collaborative approach in future critical reviews and (ii) the requirement for a description of methods and data including source code and visualizations that enables full reproducibility of results.

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Published in Proteins, v. 85, issue 5, p. 938-944.

© 2017 Wiley Periodicals, Inc.

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This is the peer reviewed version of the following article: Yao, S., Flight, R. M., Rouchka, E. C., & Moseley, H. N. B. (2017). Perspectives and expectations in structural bioinformatics of metalloproteins. Proteins, 85(5), 938-944, which has been published in final form at https://doi.org/10.1002/prot.25263. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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This work was supported in part by National Science Foundation NSF 1252893 (Hunter N.B. Moseley) and NIH 1U24DK097215-01A1 (Richard M. Higashi, Teresa W.-M. Fan, Andrew N. Lane, and Hunter N.B. Moseley). ECR is supported by grant P20GM103436 (Nigel Cooper, PI).

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Software and results available at: http://software.cesb.uky.edu, https://doi.org/10.6084/m9.figshare.4229297, and https://doi.org/10.6084/m9.figshare.4229333

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