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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 LU orcid ; Thunissen, Marjolein and Pearce, Nicholas M. (2022) In Protein Science 31(9).
Abstract

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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author
; ; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
compositional heterogeneity, conformational heterogeneity, fragment-screening, group depositions, low-occupancy ligands, PanDDA
in
Protein Science
volume
31
issue
9
article number
e4391
publisher
The Protein Society
external identifiers
  • pmid:36040268
  • scopus:85137126800
ISSN
0961-8368
DOI
10.1002/pro.4391
language
English
LU publication?
yes
id
417b69ee-1e23-4f08-8c15-7f898779f4b4
date added to LUP
2022-11-09 15:18:52
date last changed
2024-04-18 09:46:05
@article{417b69ee-1e23-4f08-8c15-7f898779f4b4,
  abstract     = {{<p>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.</p>}},
  author       = {{Weiss, Manfred S. and Wollenhaupt, Jan and Correy, Galen J. and Fraser, James S. and Heine, Andreas and Klebe, Gerhard and Krojer, Tobias and Thunissen, Marjolein and Pearce, Nicholas M.}},
  issn         = {{0961-8368}},
  keywords     = {{compositional heterogeneity; conformational heterogeneity; fragment-screening; group depositions; low-occupancy ligands; PanDDA}},
  language     = {{eng}},
  number       = {{9}},
  publisher    = {{The Protein Society}},
  series       = {{Protein Science}},
  title        = {{Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data}},
  url          = {{http://dx.doi.org/10.1002/pro.4391}},
  doi          = {{10.1002/pro.4391}},
  volume       = {{31}},
  year         = {{2022}},
}