- phenixbb - phenix-online.org

Building Rosetta for Phenix
by Martin Malý 07 Jun '26

07 Jun '26

Dear colleagues, I am dealing with a low resolution data set (~4 A, protein crystal structure) so I would like to explore phenix.rosetta_refine. I followed the instructions at https://phenix-online.org/documentation/reference/rosetta_install.html . I applied the patch in ${PHENIX_ROSETTA_PATH}/main/source/tools/build/site.settings . After several minutes of compilation (command rosetta.build_phenix_interface), I got an error. I re-run the command to get a log file which I'm attaching. Please don't you have any idea what's wrong? I use Ubuntu 22.04. Thank you. Best regards, Martin

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help for the 4.3 A dataset
by princeadam＠163.com 07 Jun '26

07 Jun '26

Dear colleagues, I am currently engaged in an endeavor to unravel the crystal structure through molecular replacement techniques. Regrettably, the resolution attained stands at a rather low mark, approximately 4.3 Angstroms, which poses significant challenges. Despite exhaustive efforts directed towards optimizing the crystal conditions, there has been no discernible improvement in the resolution. The structure in question is confined to a specific domain, and we have at our disposal two distinct conformational models sourced from the PDB database: one derived from X-ray data and the other from Cryo-EM. Our prime objective is to meticulously discern which of these two conformations aligns most accurately with our experimental context. To this end, we have employed both structures (X-ray and Cryo-EM) as templates for molecular replacement, yet the refinement process has hit a roadblock, hindering our progress. We are seeking a collaborator with experience in dealing with low-resolution data to assist in solving the structure. We are open to sharing first or corresponding authorships in the near future for this paper. Warm regards Hui

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AQuaRef - issues with torch-cluster installation
by Martin Malý 07 Jun '26

07 Jun '26

Dear colleagues, I'm trying to install AQuaRef. However, I'm struggling with running `bash config/update_phenix.sh aimnet2` which is part of `bash build_into_phenix.sh aimnet2`. This script wants to install the python package torch-cluster. However, I'm getting the error: /opt/phenix/phenix-dev-5480/conda_base/lib/python3.9/site-packages/torch/include/torch/csrc/python_headers.h:12:10: fatal error: Python.h: No such file or directory 12 | #include <Python.h> | ^~~~~~~~~~ compilation terminated. error: command '/usr/bin/gcc' failed with exit code 1 [end of output] I'm getting the same error when I tried to install only this package using the command `qrefine.python -m pip install torch-cluster`. I have a laptop with Ubuntu 22.04. I have all the usual development packages installed (build-essential, linux-headers, gcc, g++, ...). According Python, I have libpython3-dev, libpython3.10-dev, python3-dev, python3.10-dev. I can see that qrefine.python has a version of 3.9, so I also installed libpython3.9-dev, python3.9-dev and python3.9-distutils from ppa:deadsnakes/ppa but it did not help. I am also attaching a full log from the torch-cluster installation. It seems that the package torch has been installed successfully in prior. Do you have please an idea what is wrong and how to fix it? Thank you. Martin

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About cryo-EM map sharpening in Phenix
by Shanti Pal Gangwar 07 Jun '26

07 Jun '26

Hello everyone, I'm working on anisotropic map sharpening in Phenix version 1.21-5207-00 with a cryo-EM map of a multiprotein complex. Should I provide the sequence files for each component individually, or would it be better to compile all the sequences into a single file? In addition, shall I provide the full sequence even if a segment of the protein is not resolved in the map? I would appreciate any advice! Shanti Pal

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working with composite models
by Dmitry Semchonok 07 Jun '26

07 Jun '26

Dear Colleagues, We're encountering an issue with composite model refinement and would appreciate your advice. Our scenario: 1. We built two separate models based on two subtracted maps of a single complex. 2. We have a lower-resolution map of the full complex. 3. We merged the two models into the full complex and refined it against the full map. The problem: When refining the merged model against the full map using real-space refinement in Phenix, the clashscore progressively worsens. Has anyone experienced similar issues, or can you offer suggestions on addressing this problem? Thank you for your insights. Best regards, Dmitry

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Re: [phenixbb] red blobs (Andrea Smith)
by Kay Diederichs 07 Jun '26

07 Jun '26

Hi Andrea, in your case, phenix.refine seems to fill bulk solvent into volumes that are not actually filled by solvent. It might help to optimize the mask, see https://phenix-online.org/documentation/reference/refinement.html#bulk-solv… "6. Mask parameters". Best, Kay -- Kay Diederichs http://strucbio.biologie.uni-konstanz.de email: Kay.Diederichs(a)uni-konstanz.de Tel +49 7531 88 4049 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz This e-mail is digitally signed. If your e-mail client does not have the necessary capabilities, just ignore the attached signature "smime.p7s".

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Re: Registration now open for CCP4 Study Weekend 2025 - Using software, AI and other methods to advance macromolecular models
by Karen McIntyre - STFC UKRI 07 Jun '26

07 Jun '26

Just a reminder that registration is open for the CCP4 Study Weekend taking place in January 2025. Early bird deadline is 11 November so if you want to save some money or are a student wanting a standard bursary register ASAP. Applications for Travel bursaries are now open but close at the end of the month so get your applications in now! Hope to see you there!! Scientific Organisers: Elke De Zitter (Institut de Biologie Structurale, FRANCE) Deborah Harrus (EMBL-EBI, UK) Dorothee Liebschner (Lawrence Berkeley National Laboratory, USA) Administrative Organisers: Karen McIntyre (CCP4, UK) From: McIntyre, Karen (STFC,RAL,SC) Sent: 26 September 2024 13:15 To: CCP4 WG2 <ccp4wg2(a)listserv.stfc.ac.uk>; CCP4 WG1 <ccp4wg1(a)listserv.stfc.ac.uk>; ccp4bb(a)jiscmail.ac.uk Subject: Registration now open for CCP4 Study Weekend 2025 - Using software, AI and other methods to advance macromolecular models Importance: High Dear all, Registration is now open for the 2025 CCP4 study weekend entitled " Using software, AI and other methods to advance macromolecular models". This year the CCP4 Study Weekend will be held as a hybrid event from the 7th to 9th January 2025, enabling people to choose whether to attend in-person or virtually. The in-person event will be held at the East Midlands Conference Centre, Nottingham, UK. We would like to invite you to another iteration of the ever-popular CCP4 Study Weekend - to start the year 2025 with a lot of fresh ideas, new insights and (hopefully) new friends and contacts to boost. As always it will be an eclectic mix of bleeding-edge science, in-depth presentations, discussion panel, poster-sessions, hands-on tutorials and plenty of opportunities for social interactions. For full details, programme, logistics and registration, please visit the Study Weekend website<https://studyweekend.ccp4.ac.uk/>. There is no better way to start 2025 than to put participation in that exciting meeting at the top of your "New Year's Resolutions" list! Key Dates: * Early bird registration final date: 11 November 2024; * Standard Student bursaries are open to all students registering during early bird period i.e. now until 11 November which cover the cost of registration plus one night accommodation in halls (1 night in hotel will be subsidised for those students choosing to stay in the hotel); * Travel bursaries are available for students and young postdocs studying at overseas labs to help cover cost of travel to UK. The deadline for applications is 31 October 2024; * Registration for in-person delegates closes 4 December 2023 (or earlier if in-person places sell out although you will be able to join the in-person waitlist). * Registration for virtual delegates will close 9 January 2025. Key Timings Diamond MX user meeting will start at 11:00 on 7TH January 2025 CCP4 study weekend 2025 will start at ~17:30 on 7th January 2025 the event will finish at ~16:30 on 9th January 2025 We hope to see you there! Scientific Organisers: Elke De Zitter (Institut de Biologie Structurale, FRANCE) Deborah Harrus (EMBL-EBI, UK) Dorothee Liebschner (Lawrence Berkeley National Laboratory, USA) Administrative Organisers: Karen McIntyre (CCP4, UK)

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PostDoc position in time resolved serial crystallography at ESRF ID29 beamline
by Daniele de Sanctis 07 Jun '26

07 Jun '26

Dear all, We have an exciting opportunity for a Post Doc position at the new ID29 serial crystallography beamline at the ESRF. Cheers Daniele The ID29 beamline is the first serial crystallography beamline for room temperature, time-resolved studies at a high energy 4th generation synchrotron. It delivers an unmatched flux density, enabling diffraction data collection from micro-sized samples in a few microseconds, allowing exploration of structural changes at room temperature. The beamline features state-of-the-art equipment, with fast goniometer for fixed target and liquid sample delivery, a high dynamic range integrating detector and laser probes. A dedicated sample preparation laboratory supports crystal delivery systems like injectors, fixed targets and microfluidic devices. You will focus on developing novel environments for crystal handling and delivery systems for serial crystallography experiments, as well as novel data collection methods and applying them to study time-resolved enzymatic reactions in crystals. You will also participate in beamline operations, support external users as the local contact, and have the opportunity to develop your own research and collaborations. Further information please contact Daniele de Sanctis (tel.: +33 (0)4 76 88 28 69, email: daniele.de_sanctis(a)esrf.fr <XXX(a)esrf.fr>). Applications should be submitted through the ESRF portal https://esrf.gestmax.eu/1816/1/post-doc-on-id29/en_US Expected profile - PhD in chemistry, physics, biophysics, biology or closely related science obtained less than 3 years ago - A strong background in X-ray crystallography and serial crystallography is desirable - A strong interest in new method development - Ability to interact with multi-disciplinary staff and facility users - English proficiency (working language at the ESRF) Working conditions The salary will be calculated on the basis of relevant qualifications and professional experience. Do you recognize yourself in this description? Apply now for your next professional adventure! What we offer: 1. *Join* an innovative international research institute, with a workforce from 38 different countries 2. *Collaborate* with global experts to advance science and address societal challenges 3. Come and live in a *vibrant city*, in the heart of the Alps, and Europe's Green Capital 2022 4. *Enjoy* a workplace designed to support your *quality of life* 5. Benefit from our* competitive compensation* and *allowances* *package*, including *financial support for your relocation to Grenoble* For further information on employment terms and conditions, please refer to https://www.esrf.fr/home/Jobs/what-we-offer.html The ESRF is an equal opportunity employer and encourages applications from disabled persons.

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Polder map
by jirivitali＠gmail.com 07 Jun '26

07 Jun '26

Dear Phenix user I wanted to create Polder map. I just used single atom or residues and it works fine. There is also a option for the compute box but I am more interested to create map by selecting more than one resides but without using the compute box. Is it possible? and what will be the syntax for this. best J. Vitali

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Phenix error in real space refinement with ligand
by Yung-Chieh Chen 07 Jun '26

07 Jun '26

Dear all, I'm trying to refine my model bound with a ligand bearing a -SF5 moiety (-pentafluorosulfanyl). I have used openbabel/Grade web server or REEL to generate/edit the cif file for the ligand. I could obtain the desired octahedral geometry for the -SF5 group. However, both cases failed in real space refinement and I got the following error message: "Number of atoms with unknown nonbonded energy type symbols: 22337...". I would be very grateful if anyone can share experience about how to tackle this issue. Thanks in advance. Best wishes, Yung-Chieh Chen

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