Evidence map›Paper›PMID 32148861›Full record

ArticleIUCrJ2020

The predictive power of data-processing statistics.

Melanie Vollmar, James M Parkhurst, Dominic Jaques, Arnaud Baslé, Garib N Murshudov, David G Waterman, Gwyndaf Evans

Abstract read
In one paragraph

Article in IUCrJ, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing 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

5 citing papers in PubMed.

  1. Article
  2. Modes and model building in SHELXE.Acta crystallographica. Section D, Structural biology · 2024
    Article
  3. Article
  4. Predicting the performance of automated crystallographic model-building pipelines.Acta crystallographica. Section D, Structural biology · 2021
    Article
  5. Predicting protein model correctness in Coot using machine learning.Acta crystallographica. Section D, Structural biology · 2020
    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

7 authors.

Melanie VollmarDiamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.ORCID https://orcid.org/0000-0002-9162-9159
James M ParkhurstDiamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.ORCID https://orcid.org/0000-0002-9120-8354
Dominic JaquesDiamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.ORCID https://orcid.org/0000-0002-4900-6724
Arnaud BasléInstitute for Cell and Molecular Biosciences, Newcastle University, Framlington Place, Newcastle upon Tyne NE2 1HH, England.ORCID https://orcid.org/0000-0002-4899-3086
Garib N MurshudovMRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge CB2 0QH, England.ORCID https://orcid.org/0000-0001-6483-3587
David G WatermanScience Technology and Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0FA, England.ORCID https://orcid.org/0000-0002-2134-182X
Gwyndaf EvansDiamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.ORCID https://orcid.org/0000-0002-6079-2201

Funding

Medical Research Council MC_UP_A025_1012
6 · The paper itself

Abstract

This study describes a method to estimate the likelihood of success in determining a macromolecular structure by X-ray crystallography and experimental single-wavelength anomalous dispersion (SAD) or multiple-wavelength anomalous dispersion (MAD) phasing based on initial data-processing statistics and sample crystal properties. Such a predictive tool can rapidly assess the usefulness of data and guide the collection of an optimal data set. The increase in data rates from modern macromolecular crystallography beamlines, together with a demand from users for real-time feedback, has led to pressure on computational resources and a need for smarter data handling. Statistical and machine-learning methods have been applied to construct a classifier that displays 95% accuracy for training and testing data sets compiled from 440 solved structures. Applying this classifier to new data achieved 79% accuracy. These scores already provide clear guidance as to the effective use of computing resources and offer a starting point for a personalized data-collection assistant.

Indexed as

experimental phasingmachine learningmacromolecular crystallographyphasingstructure determinationX-ray crystallography

Identifiers

PMID32148861
PMCPMC7055369

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

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.