Evidence map›Paper›PMID 40980900›Full record

ArticleIUCrJ2025

A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database.

Clare A Tovee, Seth B Wiggin, Natalie T Johnson, Philip I Andrews, Matthew P Lightfoot

Abstract read
In one paragraph

Article in IUCrJ, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Clare A ToveeCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.ORCID 0000-0001-6472-2668
Seth B WigginCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.ORCID 0000-0001-7983-1859
Natalie T JohnsonCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.ORCID 0000-0001-5405-1450
Philip I AndrewsCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.ORCID 0000-0001-7617-4865
Matthew P LightfootCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.ORCID 0000-0002-8789-6959

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The Cambridge Structural Database (CSD) is a comprehensive repository of over 1.3 million unique crystallographic datasets, compiled from data deposited at the Cambridge Crystallographic Data Centre (CCDC). Given the vast size of this collection, identifying datasets suitable for reuse in a particular area of study is critical. Traditionally, the R factor has been used as an indicator of structure refinement quality; however, numerous additional metrics can provide valuable insights into the refinement and structural model. Some of these metrics have been extracted from data in the deposited Crystallographic Information Files (CIFs) and added to the CSD. This study surveys these selected crystallographic data items and explores the variability in them between different types of structures. Through a statistical analysis of their values, this work aims to assist with the selection of relevant structures for future reuse.

Indexed as

Cambridge Structural DatabasecheckCIFcrystal structuresCSDdata qualitydata resolutiongoodness of fitparameter shiftsresidual electron densitiesR factors

Identifiers

PMID40980900
PMCPMC12573924

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.