Paired refinement under the control of PAIREF

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F86652036%3A_____%2F20%3A00531213" target="_blank" >RIV/86652036:_____/20:00531213 - isvavai.cz</a>

Alternative codes found

RIV/68407700:21340/20:00342094

Result on the web

<a href="https://journals.iucr.org/m/issues/2020/04/00/mf5044/mf5044.pdf" target="_blank" >https://journals.iucr.org/m/issues/2020/04/00/mf5044/mf5044.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S2052252520005916" target="_blank" >10.1107/S2052252520005916</a>

Result language

angličtina

Original language name

Paired refinement under the control of PAIREF

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

IUCrJ

ISSN

2052-2525

e-ISSN

—

Volume of the periodical

7

Issue of the periodical within the volume

JUL 2020

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

681-692

UT code for WoS article

000548507200011

EID of the result in the Scopus database

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