Of Problems and Opportunities – How to Treat and How to Not Treat Crystallographic Fragment-Screening Data
Open accessPreprint — published as 10.1002/pro.4391 · Paper page
Abstract
SUMMARY: In their recent commentary in Protein Science, Jaskolski et al . analyze three randomly picked diffraction data sets from fragment-screening group depositions from the PDB and, based on that, claim 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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Cites
Highly accurate protein structure prediction with AlphaFold
Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., et al. (2021) · Nature · doi:10.1038/s41586-021-03819-2 · Cited by 43,764 · see citing works
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- Authors
- Weiss, M. S., Wollenhaupt, J., Correy, G. J., Fraser, J. S., Heine, A., Klebe, G., Krojer, T., Thunnissen, M., & Pearce, N. M.
- Affiliations
- Helmholtz-Zentrum Berlin für Materialien und Energie (DE)
- University of California, San Francisco (US)
- Philipps University of Marburg (DE)
- Lund University (SE)
- Vrije Universiteit Amsterdam (NL)
- Corresponding author
- Weiss, Manfred S.
- ORCID
- Venue
- Protein Science
- Publisher
- openRxiv
- Published
- 2022-06-02
- Volume
- 31
- Issue
- 9
- Pages
- e4391-e4391
- ISSN
- 0961-8368 (ISSN-L)
- PMC
- PMC9424839
- OpenAlex
- W4293535521
- Cited by
- 13
- References
- 1
- Citations by year
- 2026: 4 · 2025: 1 · 2024: 6 · 2023: 1 · 2022: 1
- FWCI
- 0.63
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- cc-by
- Locations
- Protein Science (publishedVersion, cc-by)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nc-nd)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- VU Research Portal (publishedVersion, other-oa)
- eScholarship (California Digital Library) (submittedVersion, cc-by)
- HZB Repository (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH (HZB)) (submittedVersion, other-oa)
- Lund University Publications (Lund University) (submittedVersion)
- Data Archiving and Networked Services (DANS) (submittedVersion, other-oa)
- Funders
- Diamond Light Source
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (VI.Veni.192.143)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Structural Biology › Enzyme Structure and Function
- Physical Sciences › Chemistry › Inorganic Chemistry › Crystal structures of chemical compounds
- Physical Sciences › Materials Science › Materials Chemistry › X-ray Diffraction in Crystallography
- Keywords
- crystallographic fragment screening, data quality, protein structure determination, data deposition, Protein Data Bank
- MeSH terms
- Ligands, Proteins, Crystallography, X-Ray
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