Paired refinement under the control of PAIREF

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68407700:21340/20:00342094

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Paired refinement under the control of PAIREF

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Paired refinement under the control of PAIREF

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

IUCrJ

ISSN

2052-2525

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

JUL 2020

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

681-692

Kód UT WoS článku

000548507200011

EID výsledku v databázi Scopus

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