---
_id: '18203'
abstract:
- lang: eng
  text: Protein Data Bank (PDB) files list the relative spatial location of atoms
    in a protein structure as the final output of the process of fitting and refining
    to experimentally determined electron density measurements. Where experimental
    evidence exists for multiple conformations, atoms are modelled in alternate locations.
    Programs reading PDB files commonly ignore these alternate conformations by default
    leaving users oblivious to the presence of alternate conformations in the structures
    they analyze. This has led to underappreciation of their prevalence, under characterisation
    of their features and limited the accessibility to this high-resolution data representing
    structural ensembles. We have trawled PDB files to extract structural features
    of residues with alternately located atoms. The output includes the distance between
    alternate conformations and identifies the location of these segments within the
    protein chain and in proximity of all other atoms within a defined radius. This
    dataset should be of use in efforts to predict multiple structures from a single
    sequence and support studies investigating protein flexibility and the association
    with protein function.
article_number: '783'
article_processing_charge: No
article_type: original
author:
- first_name: Aviv A.
  full_name: Rosenberg, Aviv A.
  last_name: Rosenberg
- first_name: Ailie
  full_name: Marx, Ailie
  last_name: Marx
- first_name: Alexander
  full_name: Bronstein, Alexander
  id: 58f3726e-7cba-11ef-ad8b-e6e8cb3904e6
  last_name: Bronstein
  orcid: 0000-0001-9699-8730
citation:
  ama: Rosenberg AA, Marx A, Bronstein AM. A dataset of alternately located segments
    in protein crystal structures. <i>Scientific Data</i>. 2024;11. doi:<a href="https://doi.org/10.1038/s41597-024-03595-4">10.1038/s41597-024-03595-4</a>
  apa: Rosenberg, A. A., Marx, A., &#38; Bronstein, A. M. (2024). A dataset of alternately
    located segments in protein crystal structures. <i>Scientific Data</i>. Springer
    Nature. <a href="https://doi.org/10.1038/s41597-024-03595-4">https://doi.org/10.1038/s41597-024-03595-4</a>
  chicago: Rosenberg, Aviv A., Ailie Marx, and Alex M. Bronstein. “A Dataset of Alternately
    Located Segments in Protein Crystal Structures.” <i>Scientific Data</i>. Springer
    Nature, 2024. <a href="https://doi.org/10.1038/s41597-024-03595-4">https://doi.org/10.1038/s41597-024-03595-4</a>.
  ieee: A. A. Rosenberg, A. Marx, and A. M. Bronstein, “A dataset of alternately located
    segments in protein crystal structures,” <i>Scientific Data</i>, vol. 11. Springer
    Nature, 2024.
  ista: Rosenberg AA, Marx A, Bronstein AM. 2024. A dataset of alternately located
    segments in protein crystal structures. Scientific Data. 11, 783.
  mla: Rosenberg, Aviv A., et al. “A Dataset of Alternately Located Segments in Protein
    Crystal Structures.” <i>Scientific Data</i>, vol. 11, 783, Springer Nature, 2024,
    doi:<a href="https://doi.org/10.1038/s41597-024-03595-4">10.1038/s41597-024-03595-4</a>.
  short: A.A. Rosenberg, A. Marx, A.M. Bronstein, Scientific Data 11 (2024).
date_created: 2024-10-08T11:50:30Z
date_published: 2024-07-17T00:00:00Z
date_updated: 2024-10-09T10:08:08Z
day: '17'
doi: 10.1038/s41597-024-03595-4
extern: '1'
external_id:
  pmid:
  - '39019896'
has_accepted_license: '1'
intvolume: '        11'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/4.0/
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1038/s41597-024-03595-4
month: '07'
oa: 1
oa_version: Published Version
pmid: 1
publication: Scientific Data
publication_identifier:
  issn:
  - 2052-4463
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
scopus_import: '1'
status: public
title: A dataset of alternately located segments in protein crystal structures
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 11
year: '2024'
...