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update to integrative tutorial
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education/HADDOCK24/RNA-Pol-III-2024/index.md

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@@ -745,7 +745,7 @@ in the map and calculate a cross-correlation score for each of them.
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PowerFit is open-source and available for download from our [Github repository][link-powerfit]{:target="_blank"}.
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To facilitate its use, we have developed a [web portal][link-powerfit-web]{:target="_blank"} for it.
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The server makes use of either local resources on our cluster, using the multi-core version of the software, or GPGPU-accelerated grid resources of the
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The server makes use of either local resources on our cluster, using the multi-core version of the software, or GPU-accelerated grid resources of the
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[EGI](https://www.egi.eu){:target="_blank"} to speed up the calculations. It only requires a web browser to work and benefits from the latest
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developments in the software, based on a stable and tested workflow. Next to providing an automated workflow around
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PowerFit, the web server also summarizes and higlights the results in a single page including some additional postprocessing
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<hr>
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### Setting up the full docking run using the cryo-EM fitted and refined core and C82 domains
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We will setup a docking run to model the full complex including some information about the C31 cross-links and the missing two first wHTH domains of C34. For this we will use the PowerFit/Chimera, HADDOCK-refined structure (Core+C82+C34wHTH3) which we have generated as starting point. We will fix those domains in their original positions for the initial rigid-body docking stage and dock the two missing C34 wHTH domains including fragments of C31 for which we have cross-links.
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We will setup a docking run to model the full complex including some information about the C31 cross-links and the missing two first wHTH domains of C34. For this we will use the PowerFit/ChimeraX, HADDOCK-refined structure (Core+C82+C34wHTH3) which we have generated as starting point. We will fix those domains in their original positions for the initial rigid-body docking stage and dock the two missing C34 wHTH domains including fragments of C31 for which we have cross-links.
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Connect to the [HADDOCK2.4 interface](https://wenmr.science.uu.nl/haddock2.4/submit/1){:target="_blank"} of the HADDOCK web server.
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In the ChimeraX command window type:
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<a class="prompt prompt-pymol">
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color by chain<br>
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color bychain<br>
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hide atoms<br>
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show cartoon<br>
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distance /B:50@CB /F:91@CB<br>
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[link-haddock-register]: https://wenmr.science.uu.nl/auth/register/"HADDOCK web server registration"
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[link-molprobity]: http://molprobity.biochem.duke.edu "MolProbity"
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[link-powerfit]: https://github.com/haddocking/powerfit "PowerFit"
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[link-powerfit-web]: https://alcazar.science.uu.nl/services/POWERFIT/ "PowerFit web server"
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[link-powerfit-web]: https://wenmr.science.uu.nl/powerfit "PowerFit web server"
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[link-powerfit-register]: https://wenmr.science.uu.nl/auth/register "PowerFit registration"
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[link-powerfit-submit]: https://alcazar.science.uu.nl/cgi/services/POWERFIT/powerfit/submit "PowerFit submission"
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[link-powerfit-help]: https://alcazar.science.uu.nl/cgi/services/POWERFIT/powerfit/help "PowerFit submission"
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[link-powerfit-submit]: https://wenmr.science.uu.nl/powerfit "PowerFit submission"
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[link-powerfit-help]: https://www.bonvinlab.org/powerfit/manual.html "PowerFit help"

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