Paired refinement under the control of PAIREF

Malý, Martin; Diederichs, Kay; Dohnálek, Jan; Kolenko, Petr

Paired refinement under the control of PAIREF

Dateien

Maly_2-hxirl2isfqf33.pdfGröße: 1.54 MBDownloads: 254

Datum

2020

Autor:innen

Malý, Martin

Diederichs, Kay

Dohnálek, Jan

Kolenko, Petr

Open Access-Veröffentlichung

Open Access Gold

Sammlungen

Biologie

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

IUCrJ. International Union of Crystallography (IUCr). 2020, 7(4), pp. 681-692. eISSN 2052-2525. Available under: doi: 10.1107/S2052252520005916

Zusammenfassung

Crystallographic resolution is a key characteristic of diffraction data and represents one of the first decisions an experimenter has to make in data evaluation. Conservative approaches to the high-resolution cutoff determination are based on a number of criteria applied to the processed X-ray diffraction data only. However, high-resolution data that are weaker than arbitrary cutoffs can still result in the improvement of electron-density maps and refined structure models. Therefore, the impact of reflections from resolution shells higher than those previously used in conservative structure refinement should be analysed by the paired refinement protocol. For this purpose, a tool called PAIREF was developed to provide automation of this protocol. As a new feature, a complete cross-validation procedure has also been implemented. Here, the design, usage and control of the program are described, and its application is demonstrated on six data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.

Fachgebiet (DDC)

570 Biowissenschaften, Biologie

Zitieren

ISO 690

MALÝ, Martin, Kay DIEDERICHS, Jan DOHNÁLEK, Petr KOLENKO, 2020. Paired refinement under the control of PAIREF. In: IUCrJ. International Union of Crystallography (IUCr). 2020, 7(4), pp. 681-692. eISSN 2052-2525. Available under: doi: 10.1107/S2052252520005916

BibTex

@article{Maly2020Paire-50203,
  year={2020},
  doi={10.1107/S2052252520005916},
  title={Paired refinement under the control of PAIREF},
  number={4},
  volume={7},
  journal={IUCrJ},
  pages={681--692},
  author={Malý, Martin and Diederichs, Kay and Dohnálek, Jan and Kolenko, Petr}
}

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