September 2025 - phenixbb - phenix-online.org

inconsistency of Molprobity results between RealSpaceRefine and ValidationCryoEM
by Kevin M Jude 25 Sep '25

25 Sep '25

I notice inconsistencies in the Molprobity results reported for the same structure from RealSpaceRefine and from ValidationCryoEM. As an example, for bond angle restraints, RSR reports that there are four >4sigma outliers (but does not list the outliers), while ValidationCryoEM reports 0. RSR CryoEMValidation Number of restraints 13228 13228 RMS(deviation) 0.509 0.51 Max. deviation 9.997 9.998 Min. deviation 0 0 Number of outliers > 4sigma 4 0 Browsing through the .geo file, I don’t see any >4 sigma deviations among the highest residual angles, so I think this is an error. I also see small discrepancies in Ramachandran favored, rotamer outliers, and clash score which seem to come down to minuscule differences in measurements at the margins. This is for Phenix 1.21.2-5419. Happy to share files offline. -- Kevin Jude, PhD Structural Biology Research Specialist, Garcia Lab Howard Hughes Medical Institute Stanford University School of Medicine Beckman B177, 279 Campus Drive, Stanford CA 94305

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ensemble refinement with twinned data
by georgep＠rice.edu 24 Sep '25

24 Sep '25

Last version of phenix I checked, one cannot do an ensemble refinement with twin data. Anyone know how to do this? If its not worth fixing, can anyone point to a sample cctbx script to start from? Thanks,

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[Bug report] scitbx.array_family range error when running phenix.elBOW with SMILES input
by zengpei23＠mails.ucas.ac.cn 17 Sep '25

17 Sep '25

Dear Phenix developers, I encountered a reproducible error while trying to generate a ligand CIF file using phenix.elBOW. The program terminates with a scitbx.array_family range error. Below I provide the details. SMILES string:CSCCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC=O Geometry optimisation ： elBOW AM1 Would you please help to diagnose whether this is due to: an internal bug in SMILES parsing/geometry optimisation, or a limitation in handling this specific ligand structure? I can provide the full log file if needed. Thank you for your time and support. Best regards, zeppelin

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PhD Position – Structural and Functional Studies of Plant Membrane-Protein Transporters, Department of Molecular Biology and Genetics, Aarhus University, Denmark
by Bjørn Panyella Pedersen 16 Sep '25

16 Sep '25

Dear colleagues, Please pass this along to anyone who might be interested. Thanks! /Bjørn PhD Position – Structural and Functional Studies of Plant Membrane-Protein Transporters, Department of Molecular Biology and Genetics, Aarhus University, Denmark online posting: https://www.linkedin.com/posts/plant-path-center_exciting-phd-opportunity-i… The Opportunity The Plant-PATH Center for Active Transport of Plant Hormones is seeking a motivated PhD student to join Bjørn Panyella Pedersen’s lab. This is a unique chance to study the molecular mechanisms of transmembrane hormone and sugar transport in plants and explore how these processes could contribute to more sustainable agriculture. You will work at the intersection of structural biology, biophysics, and plant physiology, within an international, interdisciplinary team spanning Denmark, Germany, and Belgium. At Plant-PATH, we value team spirit, curiosity, and collaboration, and we are looking for a candidate who will thrive in this environment. About the role The exact focus will be shaped with the successful candidate but will involve structural studies of plant membrane proteins that control growth (cryo-EM, X-ray crystallography), and functional assays linking structure to transport activity (e.g., electrophysiology in oocytes, reconstitution in liposomes). The following recent publications illustrate our work: • Ung et al., Nature Plants (2025): AUX/LAX transporters and auxin import • Schulz et al., Nature Plants (2025): Herbicide transport by PIN-FORMED auxin transporters • Andersen et al., PNAS (2025): Molecular selectivity in STP6 and STP10 sugar transport proteins Who we are looking for The ideal candidate will have… • MSc in biochemistry, molecular biology, or a related field • Hands-on experience with molecular cloning, protein expression, and purification (membrane protein experience a plus) • Curiosity, teamwork spirit, and willingness to ask challenging questions • Some experience with cryo-EM, X-ray data, or transport assays (helpful, but not required) What we offer • Fully funded 3-year PhD with competitive salary • Access to state-of-the-art facilities (Titan Krios, X-ray beamlines, biophysical instruments) • Supportive, collaborative, and interdisciplinary environment, where all ideas are welcomed • Collegial culture valuing equality, work-life balance, and regular social events • The chance to be part of the Plant-PATH Centre of Excellence, funded by the Danish National Research Foundation, providing a collaborative network with frequent exchanges, joint seminars and opportunities to spend time in partner labs in Denmark, Belgium, and Germany • Life in Aarhus: a vibrant, green, and safe international city, with rich café culture, thriving arts scene, and abundant outdoor and water sports How to apply Send your CV, a short motivation letter, and two references to Prof. Bjørn Panyella Pedersen (bpp(a)mbg.au.dk) by 15 October 2025 Questions? Feel free to contact Leila Margot Henkes, Centre Coordinator (lmh(a)mbg.au.dk). -- Bjørn Panyella Pedersen, Professor, PhD Director, DNRF Center for Active Transport of Plant Hormones (Plant-PATH) Dept. of Molecular Biology and Genetics - Aarhus University Tel: +45 2972 3499 | mail: bpp(a)mbg.au.dk | DNRF Center: plant-path.au.dk<https://plant-path.au.dk/> | Lab: pedersenlab.dk<http://www.pedersenlab.dk> -- Bjørn Panyella Pedersen, Professor, PhD Director, DNRF Center for Active Transport of Plant Hormones (Plant-PATH) Dept. of Molecular Biology and Genetics - Aarhus University Tel: +45 2972 3499 | mail: bpp(a)mbg.au.dk | DNRF Center: plant-path.au.dk<https://plant-path.au.dk/> | Lab: pedersenlab.dk<http://www.pedersenlab.dk>

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adding together
by James Holton 12 Sep '25

12 Sep '25

Greetings Phenix developers! I have what I hope is a quick question. I'm trying to add a stack of phased structure factors together. Specifically from separate runs of phenix.fmodel. Normally, I'd use sftools for this, but the distributed version has a size limitation. According to Tom's phenix chatbot, I can use phenix.maps for adding two sets of structure factors together, but it seems to only want to combine an mtz with a pdb. There is iotbx.reflection_file_editor, but it only works from the GUI (and I want to add 1000 mtz files together). phenix.xmanip looks promising too, but again, seems to want a pdb and an mtz. Is there a recommended way to do this? I've already asked this on CCP4BB, but I wanted to get the Phenix take on these kinds of manipulations. Thank you, -James Holton MAD Scientist

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Re: phenixbb Digest, Vol 237, Issue 1 (out of office)
by Elisabeth Laurent 12 Sep '25

12 Sep '25

Thank you for your e-mail. I am out of office until September 15th, 2025. I will respond to your e-mail as soon as possible upon my return. For urgent matters please contact: bmca(a)boku.ac.at Thank you for your understanding. With kind regards, Elisabeth Laurent >>> <phenixbb-request(a)phenix-online.org> 12.9.25 20:35 >>> Send phenixbb mailing list submissions to phenixbb(a)phenix-online.org To subscribe or unsubscribe via email, send a message with subject or body 'help' to phenixbb-request(a)phenix-online.org You can reach the person managing the list at phenixbb-owner(a)phenix-online.org When replying, please edit your Subject line so it is more specific than "Re: Contents of phenixbb digest..." Today's Topics: 1. atom selection for elements anisotropic rest TLS (Georg Mlynek) 2. Re: atom selection for elements anisotropic rest TLS (John Bacik) 3. adding together (James Holton) 4. Re: adding together (Petrus Zwart) ---------------------------------------------------------------------- Message: 1 Date: Wed, 10 Sep 2025 08:17:54 +0200 From: Georg Mlynek <georg.mlynek(a)univie.ac.at> Subject: [phenixbb] atom selection for elements anisotropic rest TLS To: "phenixbb(a)phenix-online.org" <phenixbb(a)phenix-online.org> Message-ID: <676e375c-3d60-438c-adc8-8f6942afb591(a)univie.ac.at> Content-Type: text/plain; charset=UTF-8; format=flowed Dear scientific community, I ticked TLS parameters in Strategy and in Selection Editor I choose 1 group/chain. Then under Anisotropy elements I typed: element Mn or element Mg Running this throws the error: Bad (empty or mixed) selection in adp_individual_iso. What would be the right input under Isotropic atoms so the TLS is not mixed up. Many thanks, br Georg. ------------------------------ Message: 2 Date: Wed, 10 Sep 2025 18:38:38 +0000 (UTC) From: John Bacik <mxjpb(a)yahoo.com> Subject: [phenixbb] Re: atom selection for elements anisotropic rest TLS To: "phenixbb(a)phenix-online.org" <phenixbb(a)phenix-online.org>, Georg Mlynek <georg.mlynek(a)univie.ac.at> Message-ID: <40790919.1197232.1757529518607(a)mail.yahoo.com> Content-Type: text/plain; charset=UTF-8 Hi Georg, if you are trying to refine anisotropic B-factors for a Mn or Mg element only I do not think you need TLS parameters for that. One way to refine specific elements would be in Refinement settings/Modify start model/B-factors/tick "Convert to anisotropic" and select for the Mn or Mg element. Any element that is formatted as anisotropic will remain so through subsequent rounds of refinement. All the best,John On Wednesday, September 10, 2025 at 01:18:06 AM CDT, Georg Mlynek <georg.mlynek(a)univie.ac.at> wrote: Dear scientific community, I ticked TLS parameters in Strategy and in Selection Editor I choose 1 group/chain. Then under Anisotropy elements I typed: element Mn or element Mg Running this throws the error: Bad (empty or mixed) selection in adp_individual_iso. What would be the right input under Isotropic atoms so the TLS is not mixed up. Many thanks, br Georg. _______________________________________________ phenixbb mailing list -- phenixbb(a)phenix-online.org To unsubscribe send an email to phenixbb-leave(a)phenix-online.org Unsubscribe: phenixbb-leave@%(host_name)s ------------------------------ Message: 3 Date: Fri, 12 Sep 2025 11:28:47 -0700 From: James Holton <jmholton(a)lbl.gov> Subject: [phenixbb] adding together To: PHENIX user mailing list <phenixbb(a)phenix-online.org> Message-ID: <e2697b82-63b6-4b06-addb-f3c583d10851(a)lbl.gov> Content-Type: text/plain; charset=UTF-8; format=flowed Greetings Phenix developers! I have what I hope is a quick question. I'm trying to add a stack of phased structure factors together. Specifically from separate runs of phenix.fmodel. Normally, I'd use sftools for this, but the distributed version has a size limitation. According to Tom's phenix chatbot, I can use phenix.maps for adding two sets of structure factors togetheiotbx.reflection_file_editor, but it only works from the GUI (and I want to add 1000 mtz files together). phenix.xmanip looks promising too, but again, seems to want a pdb and an mtz. Is there a recommended way to do this? I've already asked this on CCP4BB, but I wanted to get the Phenix take on these kinds of manipulations. Thank you, -James Holton MAD Scientist ------------------------------ Message: 4 Date: Fri, 12 Sep 2025 11:34:35 -0700 From: Petrus Zwart <phzwart(a)lbl.gov> Subject: [phenixbb] Re: adding together To: James Holton <jmholton(a)lbl.gov> Cc: PHENIX user mailing list <phenixbb(a)phenix-online.org> Message-ID: <CA+_q3A1hONE54pVQJ70H10Y9fskYZL-haw_BrMuZq150a8cG=w(a)mail.gmail.com> Content-Type: text/plain; charset="UTF-8" https://claude.ai/public/artifacts/f390c669-b8c7-4776-a4bc-1761b110bba0 On Fri, Sep 12, 2025 at 11:29 AM James Holton <jmholton(a)lbl.gov> wrote: > Greetings Phenix developers! > > I have what I hope is a quick question. I'm trying to add a stack of > phased structure factors together. Specifically from separate runs of > phenix.fmodel. Normally, I'd use sftools for this, but the distributed > version has a size limitation. According to Tom's phenix chatbot, I can > use phenix.maps for adding two sets of structure factors together, but > it seems to only want to combine an mtz with a pdb. There is > iotbx.reflection_file_editor, but it only works from the GUI (and I want > to add 1000 mtz files together). phenix.xmanip looks promising too, but > again, seems to want a pdb and an mtz. Is there a recommended way to do > this? > > I've already asked this on CCP4BB, but I wanted to get the Phenix take > on these kinds of manipulations. > > Thank you, > > -James Holton > MAD Scientist > > _______________________________________________ > phenixbb mailing list -- phenixbb(a)phenix-online.org > To unsubscribe send an email to phenixbb-leave(a)phenix-online.org > Unsubscribe: phenixbb-leave@%(host_name)s -- ------------------------------------------------------------------------------------------ Peter Zwart Staff Scientist, Molecular Biophysics and Integrated Bioimaging Berkeley Synchrotron Infrared Structural Biology Biosciences Lead, Center for Advanced Mathematics for Energy Research Applications Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 ------------------------------------------------------------------------------------------ ------------------------------ Subject: Digest Footer _______________________________________________ phenixbb mailing list -- phenixbb(a)phenix-online.org To unsubscribe send an email to phenixbb-leave(a)phenix-online.org ------------------------------ End of phenixbb Digest, Vol 237, Issue 1 ****************************************

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atom selection for elements anisotropic rest TLS
by Georg Mlynek 10 Sep '25

10 Sep '25

Dear scientific community, I ticked TLS parameters in Strategy and in Selection Editor I choose 1 group/chain. Then under Anisotropy elements I typed: element Mn or element Mg Running this throws the error: Bad (empty or mixed) selection in adp_individual_iso. What would be the right input under Isotropic atoms so the TLS is not mixed up. Many thanks, br Georg.

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help with circular peptide cif file creation
by John Bruning 08 Sep '25

08 Sep '25

Dear Phenix BB, We have a 15 aa circular peptide. It has numerous non-natural amino acids, including 1-2 that aren't in the PDB anywhere. Where have created a cif file that allows Phenix refine to run without craching, but I am not sure I am doing it right, and it was kind of complicated. I was wondering if there was anyone out there with ample experience with this type of thing that could help us check over our cif and more importantly recommend the best way to make these cif files in the future. Thanks, Dr. John B. Bruning Head, Laboratory of Protein Crystallography and Structural Biology Associate Professor Oracle For Research Fellow Institute of Photonics and Advanced Sensing School of Biological Sciences, Discipline of Molecular and Biomedical Science Faculty of Sciences, Engineering and Technology The University of Adelaide Adelaide, South Australia 5005 Telephone: +61 08 8313 5218 Email address: john.bruning(a)adelaide.edu.au<mailto:[email protected]>

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Postdoctoral Position – Computational Methods for Cryo-EM at LBNL
by Pavel Afonine 03 Sep '25

03 Sep '25

Dear community, Posting on behalf of Kanupriya Pande: I’d like to draw your attention to the following job opening at Lawrence Berkeley National Laboratory (California, USA): We are looking for a postdoctoral candidate at Lawrence Berkeley Lab (California, US) to work on an exciting project on computational methods development for cryo-electron microscopy. The project is on developing mathematical approaches and computational algorithms to investigate protein conformational states from cryo-EM experiments, including single-particle imaging and cellular tomography. Goals include developing a pipeline for automated atomic modeling of heterogeneous structures from cryo-EM data using Phenix model building tools and developing methods for dealing with preferred orientation, incomplete data and structure completion. You will work with a data analysis team for image analysis and the Phenix team for model building aspects. The position can start as early as Oct 1, 2025. Full details of the position and job requirements can be found here: https://jobs.lbl.gov/jobs/computational-postdoctoral-fellow-cryo-em-7131 Please feel free to share this opportunity with anyone who might be interested. Kind regards, Pavel

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partial structure refinement
by James Holton 02 Sep '25

02 Sep '25

Greetings PhenixBB, I have a question that keeps coming up again and again. If I have a part of my structure that is a blob of density and I have a map of what that density cloud looks like, is there any way in phenix to include that blob as part of the refinement? Perhaps giving it its own scale and B factor? One example might be a user-defined bulk solvent map, but a disordered ligand or domain can also come up. Traditionally, in older refinement programs this was called a "partial structure", and it is a feature still supported in refmac5. You give it "FPART=F PHIP=P" in the input mtz file. Last I checked there was no way to do this in phenix. Is that still true? Any recommended ways to do things like this? Thanks for your help and insight, -James Holton MAD Scientist

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