Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/417b69ee-1e23-4f08-8c15-7f898779f4b4
- author
- Weiss, Manfred S. ; Wollenhaupt, Jan ; Correy, Galen J. ; Fraser, James S. ; Heine, Andreas ; Klebe, Gerhard ; Krojer, Tobias LU ; Thunissen, Marjolein and Pearce, Nicholas M.
- organization
- publishing date
- 2022
- 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
-
- scopus:85137126800
- pmid:36040268
- 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
- 2024-12-13 10:58:55
@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}}, }