Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data

In their recent commentary in Protein Science, Jaskolski et al. analyzed three randomly picked diffraction data sets from fragment‐screening group depositions from the PDB and, based on that, they claimed that such data are principally problematic. We demonstrate here that if such data are treated p...

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Detalles Bibliográficos
Autores principales: Weiss, Manfred S., Wollenhaupt, Jan, Correy, Galen J., Fraser, James S., Heine, Andreas, Klebe, Gerhard, Krojer, Tobias, Thunissen, Marjolein, Pearce, Nicholas M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Letters to the Editor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9424839/
https://www.ncbi.nlm.nih.gov/pubmed/36040268
http://dx.doi.org/10.1002/pro.4391
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author Weiss, Manfred S.
Wollenhaupt, Jan
Correy, Galen J.
Fraser, James S.
Heine, Andreas
Klebe, Gerhard
Krojer, Tobias
Thunissen, Marjolein
Pearce, Nicholas M.
author_facet Weiss, Manfred S.
Wollenhaupt, Jan
Correy, Galen J.
Fraser, James S.
Heine, Andreas
Klebe, Gerhard
Krojer, Tobias
Thunissen, Marjolein
Pearce, Nicholas M.
author_sort Weiss, Manfred S.
collection PubMed
description In their recent commentary in Protein Science, Jaskolski et al. analyzed three randomly picked diffraction data sets from fragment‐screening group depositions from the PDB and, based on that, they claimed that such data are principally problematic. We demonstrate here that if such data are treated properly, none of the proclaimed criticisms persist.
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spelling pubmed-94248392022-08-31 Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data Weiss, Manfred S. Wollenhaupt, Jan Correy, Galen J. Fraser, James S. Heine, Andreas Klebe, Gerhard Krojer, Tobias Thunissen, Marjolein Pearce, Nicholas M. Protein Sci Letters to the Editor In their recent commentary in Protein Science, Jaskolski et al. analyzed three randomly picked diffraction data sets from fragment‐screening group depositions from the PDB and, based on that, they claimed that such data are principally problematic. We demonstrate here that if such data are treated properly, none of the proclaimed criticisms persist. John Wiley & Sons, Inc. 2022-08-29 2022-09 /pmc/articles/PMC9424839/ /pubmed/36040268 http://dx.doi.org/10.1002/pro.4391 Text en © 2022 The Authors. Protein Science published by Wiley Periodicals LLC on behalf of The Protein Society. https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Letters to the Editor
Weiss, Manfred S.
Wollenhaupt, Jan
Correy, Galen J.
Fraser, James S.
Heine, Andreas
Klebe, Gerhard
Krojer, Tobias
Thunissen, Marjolein
Pearce, Nicholas M.
Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
title Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
title_full Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
title_fullStr Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
title_full_unstemmed Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
title_short Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
title_sort of problems and opportunities—how to treat and how to not treat crystallographic fragment screening data
topic Letters to the Editor
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9424839/
https://www.ncbi.nlm.nih.gov/pubmed/36040268
http://dx.doi.org/10.1002/pro.4391
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