- phenixbb - phenix-online.org

Re: [phenixbb] rotamer outlier and clash socre
by Pavel Afonine 14 Feb '21

14 Feb '21

Hello Pan, """ I refined a cryo-EM data with 3.2 angstrom, the model fit well with the map, but the rotamer outlier is too high, about 8%. How can I decrease the value of rotamer outlier by realspace.refinement in Phenix GUI, and no need to adjust the residues one by one in Coot? """ if you used latest version of Phenix, which is dev-4146 as of today: http://phenix-online.org/download/nightly_builds.cgi?show_all=1 then this is not expected, because phenix.real_space_refine has built-in ability to detect which residues need a fix and does an exhaustive grid-search in chi-torsion angle space to optimize it against the map and local environment. If this happened using the latest version of Phenix, then this is an indication to me that something has gone wrong and we need to investigate. For this I'm asking to send all input files. Residues that phenix.real_space_refine was unable to fix for whatever reason are best to fit manually in Coot. And I can't agree more with Tristan -- all the great tools and automation are to help you not substitute you! So, checking manually is important! """ Another question is the value of clash score are also too high. """ You did not tell us the value, so no answer here! A general guidance: the lower the better, but zero is not the goal. """ When I set the nonbonded_weight to 10000 """ According to study we conducted recently: http://phenix-online.org/presentations/nb_weight.pdf this unlikely to be a great idea. Pavel

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rotamer outlier and clash socre
by xiaowp82＠hotmail.com 14 Feb '21

14 Feb '21

Hello everyone I refined a cryo-EM data with 3.2 angstrom, the model fit well with the map, but the rotamer outlier is too high, about 8%. How can I decrease the value of rotamer outlier by realspace.refinement in Phenix GUI, and no need to adjust the residues one by one in Coot? Another question is the value of clash score are also too high. When I set the nonbonded_weight to 10000, the clash score get better, but the value of rotamer outlier get worse. The high clash score maybe due to including hydrogens for refinement? Can I exclude hydrogen for refinement and how to do? Thanks ! Pan xiaowp82(a)hotmail.com

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Phenix ligand identification resolve was not able to finish on the first cycle
by Ahmad Khalifa 14 Feb '21

14 Feb '21

Hello, I want to use phenix.ligand_identification to identify a ligand. I used chimera's volume eraser to erase everything except for the ligand density. I then converted it to mtz. in the phenix.ligand_identification gui, I set reflection data type to difference map. When I ran the job, I got a lot of "Sorry, resolve was not able to finish on the first cycle". Regarding the mtz, I have to contour the map to 170rmsd to visualize it in coot, so something have to be wrong. I appreciate any input. Best regards.

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on phenix uninstall
by Smith Lee 13 Feb '21

13 Feb '21

Dear All, In order to install new version of phenix, should I uninstall the older version of phenix first? If needed, what are the command to uninstall the windows version of phenix and to uninstall the linux version of phenix? Smith

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The weblinks for the Daresbury Laue software source code and information
by John R Helliwell 12 Feb '21

12 Feb '21

Dear Colleagues, The weblinks for the Daresbury Laue software source code and information have become hidden from a simple google search. This short article at IUCr Journals makes clear where the software source code and information can now be found. See:- https://journals.iucr.org/s/issues/2021/02/00/me6120/index.html Best wishes, John Emeritus Professor John R Helliwell DSc

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unable to run coot
by Badmalia, Maulik 12 Feb '21

12 Feb '21

hello team phenix, I hope this email finds you well. I recently downloaded phenix for analysing our cryoEM data, before moving to the data analysis I decided to try the tutorial. I decided to use the autosharpen option first, I was able to access the tutorial but when I clicked on coot I repeatedly got a message saying that "Sorry: the 'coot' command could not be located. We have installed Coot to run on a CentOS platform and has the latest version of Coot on the system. I am a novice with linux and phenix. So any help in this regard would be highly appreciated. Do let me know if you have any questions. Regards, Maulik Maulik D. Badmalia Postdoctoral Researcher Laboratory of Medicinal Biophysics Alberta RNA Research and Training Institute Dept. of Chemistry & Biochemistry University of Lethbridge, Lethbridge, AB, Canada

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Re: [phenixbb] unable to run coot
by Werther, Rachel A 11 Feb '21

11 Feb '21

Hello Maulik, Sometimes uninstalling Xquartz and reinstalling it will correct the link between Phenix and Coot, particularly after computer updates. Best of luck, Rachel Rachel Werther / she & her pronouns / Research Technician III / Campbell Lab / Lab A3-201 / 206-667-4189 / Basic Sciences Division / Fred Hutchinson Cancer Research Center / rwerther(a)fredhutch.org<mailto:[email protected]> From: <phenixbb-bounces(a)phenix-online.org> on behalf of "Badmalia, Maulik" <maulik.badmalia(a)uleth.ca> Date: Thursday, February 11, 2021 at 3:37 PM To: "phenixbb(a)phenix-online.org" <phenixbb(a)phenix-online.org> Subject: [phenixbb] unable to run coot hello team phenix, I hope this email finds you well. I recently downloaded phenix for analysing our cryoEM data, before moving to the data analysis I decided to try the tutorial. I decided to use the autosharpen option first, I was able to access the tutorial but when I clicked on coot I repeatedly got a message saying that "Sorry: the 'coot' command could not be located. We have installed Coot to run on a CentOS platform and has the latest version of Coot on the system. I am a novice with linux and phenix. So any help in this regard would be highly appreciated. Do let me know if you have any questions. Regards, Maulik Maulik D. Badmalia Postdoctoral Researcher Laboratory of Medicinal Biophysics Alberta RNA Research and Training Institute Dept. of Chemistry & Biochemistry University of Lethbridge, Lethbridge, AB, Canada

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NIH-funded Postdoc, Membrane Protein Structural Biology (Nebraska, USA)
by Alex Vecchio 11 Feb '21

11 Feb '21

Dear phenixbb Community, I would like to bring your attention to a posting for a 5-year NIH-funded Postdoc position in the Vecchio Lab <https://vecchio-lab.unl.edu> at the University of Nebraska. We are looking for a recent or soon-to-be Ph.D., with experience in membrane protein biochemistry and one structural technique. Our program is established and has capabilities in X-ray crystallography, SAXS, cryo-EM, and now, microED. For more information, please read our ad HERE <https://jobrxiv.org/job/university-of-nebraska-lincoln-27778-membrane-prote…> . To apply or for specific questions, please contact me at avecchio(a)unl.edu. All the best, Alex -- *Alex J. Vecchio, Ph.D.* *Assistant Professor* University of Nebraska–Lincoln Department of Biochemistry Center for Integrated Biomolecular Communication 1901 Vine Street N113 / N114 Beadle Center [Lab / Office] Lincoln, NE 68588 avecchio(a)unl.edu 1 [402] 472-2933

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Call for abstracts (Deadline Feb 18): Michael G. Rossmann Memorial Symposium at the Microscopy & Microanalysis 2021
by Hasan, Syed Saif 11 Feb '21

11 Feb '21

*** MICROSCOPY & MICROANALYSIS 2021 ABSTRACT DEADLINE FEBRUARY 18 *** Dear All, Please note that the deadline for submitting abstract for the Michael Rossmann Memorial Symposium at The Microscopy & Microanalysis conference, held in Pittsburgh, Aug 1-5, 2021 is coming up soon: February 18. So get your abstracts in now! ********************************************************************************************************* We cordially invite you to the “Michael G. Rossmann Memorial Symposium” at the Microscopy & Microanalysis 2021 conference, to be held in Pittsburgh, PA, Aug 1-5, 2021. This symposium focuses on the application of hybrid methods in electron microscopy of viruses, enzymes and other macromolecules, areas in which Michael was a pioneer. The symposium will feature invited talks from Prof. Hao Wu (Harvard Medical School), Prof. Rui Zhao (University of Colorado School of Medicine), and Prof. Chuan (River) Xiao (University of Texas El Paso). We invite abstracts from speakers in academics and industry at all career levels who develop and apply cutting-edge structural biology approaches to the study of viruses, viral proteins, enzymes, membrane proteins, and other systems. Ten abstracts will be selected for 15-minute oral presentations whereas the remaining abstracts will have the opportunity to be selected for poster presentations. Please note that the deadline for abstract submission is February 18, 2021. You will have the opportunity to select your preference for either in-person or virtual presentation. For additional meeting information and to register and submit your abstract, visit: https://www.microscopy.org/MandM/2021/ Deadline for abstract submission: February 18, 2021 We look forward to hosting you and learning about your exciting science at the M&M 2021 meeting. Sincerely, Terje Dokland (University of Alabama at Birmingham, Birmingham AL) S. Saif Hasan (University of Maryland School of Medicine, Baltimore MD)

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phenix.polder how to select atoms by _struct_asym.id
by Agnieszka Kiliszek 11 Feb '21

11 Feb '21

Hi everyone, I would like to generate polder maps in phenix of selected ligand molecules using mmCIF files. For me, the most convenient way of selecting atoms of ligand was to use "_struct_asym.id". Therefore I tried syntax selection segid but I received error "no atoms selected". In pymol similar syntax "segi" works for the same mmCIF file. What can be the reason of the error? Is it a way to select atoms of ligand using "_struct_asym.id" in phenix.polder? Best regards, Agnieszka

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