- phenixbb - phenix-online.org

new XDS package (BUILT=20251103) for academic users
by Kay Diederichs 16 Dec '25

16 Dec '25

Dear XDS users, the latest binaries of the XDS package are available for academic users from the “downloading” link at https://xds.mr.mpg.de/ . As the linked “Release Notes” indicate, a few changes were made to output formats, and the requirement for a dynamic library (libquadmath.so), which is not installed by default in most Linux distributions, was eliminated. If you are already running BUILT=20250714, there is no reason to upgrade. In addition to the routine testing against specific datasets performed by Wolfgang Kabsch and me for new XDS packages, this one was tested against a larger database of datasets put together by Clemens Vonrhein and Gerard Bricogne (Global Phasing), who also devised a range of analysis and display tools. A procedure for comparing this and future XDS packages against earlier ones, using a further expanded database, is being implemented in the “XDS reproducibility project” that was convened by Max Burian (Dectris) and is hosted in the Dectris Cloud. Besides the five people mentioned, Camilla Larsen (Dectris), Gleb Bourenkov (EMBL Hamburg) and Ashwin Chari (Max Planck Institute for Multidisciplinary Sciences, Göttingen) are contributing to this project. We expect this effort will ensure the reliability of the XDS package, improve its usage, and enhance the resulting data quality. Best wishes, Kay

1 0

REMINDER – Abstract Submission - 2026 ISMSM || DEADLINE - December 15
by Jose Artur Brito 11 Dec '25

11 Dec '25

Dear Colleagues, This is a reminder that abstract submission for the 7th International Symposium on Microbial Sulfur Metabolism (7th ISMSM), will CLOSE in December 15th. The meeting will take place in Lisbon, Portugal, from 17–20 March, 2026, and will bring together researchers from across the globe to explore the latest advances in microbial sulfur cycling, from molecular mechanisms to ecological, environmental and health perspectives. A number of talks will be selected from the abstracts, so please register and submit your abstract! https://wmsm.itqb.unl.pt/registration/ 👉 For more information visit: https://wmsm.itqb.unl.pt/ Please share this announcement with colleagues and collaborators who may be interested. We look forward to welcoming you in Lisbon next March! The Organising Committee Inês Cardoso Pereira, Filipa Sousa, José Artur Brito, Andreia Pimenta and Américo Duarte ismsm(a)itqb.unl.pt --

1 0

Phenix density modification - EMDB deposition
by Dmitry Semchonok 20 Nov '25

20 Nov '25

Dear Colleagues, I am preparing to deposit a cryo-EM structure to EMDB/PDB and have encountered an important question regarding resolution reporting and half-map deposition after Phenix density modification. My Situation: 1. I performed 3D refinement in CryoSPARC, generating two independent half-maps 2. I calculated FSC between these original half-maps at the 0.143 threshold: X Å resolution. 3. I processed these half-maps through Phenix resolve_cryo_em for density modification 4. Phenix reports improved resolution of Y Å (based on corrected FSC as documented in your resolve_cryo_em guide) 5. I generated the corresponding FSC XML file from Phenix showing Y Å Questions: When I deposit to EMDB, I understand the policy requires depositing the original, unmodified half-maps (unfiltered, unmasked, unsharpened). However, when EMDB validates the deposition by independently recalculating FSC from these half-maps, they will obtain X Å, not Y Å. This creates an apparent contradiction: • Deposited FSC XML file: Y Å (from Phenix) • EMDB independent FSC calculation from deposited half-maps: X Å (from originals) * When you apply corrections for correlations introduced by density modification in resolve_cryo_em, does this mean the Y Å resolution should be reported as the official resolution, even though the original half-maps show X Å? * What is the recommended workflow when depositing density-modified maps to ensure consistency and avoid validation conflicts? Additionally: • No atomic model was used; only sequence information • The density modification improved map quality and interpretability as intended Thank you. Kind regards, Dmitry

2 1

path errors phenix 1.21.2-5419 MacOS
by Guenter Fritz 18 Nov '25

18 Nov '25

Dear Phenix developers, I spotted two little errors in the path when phenix_ready_set or phenix.elbow calling files (I fixed it myself by copying the files/folder to the right place) Just for the notes: phenix.ready_set ....... Reduce warnings ERROR CTab(/opt/phenix-1.21.2-5419/lib/python3.9/site-packages/*elbow*/resources/monomer_het_dict.txt): could not open The path should be /opt/phenix-1.21.2-5419/lib/python3.9/site-packages/resources ------------------------------------------ phenix.elbow ....... AssertionError: Missing the file /opt/phenix-1.21.2-5419/lib/python3.9/site-packages/elbow/*elbow*/smiles Path should be /opt/phenix-1.21.2-5419/lib/python3.9/site-packages/elbow/smiles Best regards, Guenter

2 1

Coot 1 - "Open in Coot" within Phenix - auto loading PDB/mtz/extensions
by kelvin.lau＠epfl.ch 07 Nov '25

07 Nov '25

Hi all As the stability of Coot1 increases I am looking to start the transition there from old Coot I can get Phenix to open Coot 1 via the Open in Coot buttons. However, it does not autoload the PDB/mtz/Phenix extensions. I know there are many differences between Coot 0.9X and Coot1 under the hood so just want to see if this was currently possible or if it’s something due to my parameter setups somewhere. Would be very useful to implement if not. Best Kelvin

3 2

phenix 1.22 based on python 3.9 for Mac ARM
by Roberto Battistutta 06 Nov '25

06 Nov '25

Dear All, does an official versione of phenix 1.22 based on python 3.9 for Mac ARM (M2/M3) exist? I can’t find it in the download page. Or will it come out soon? Thank you. Regards, Roberto. Roberto Battistutta Associate Professor Department of Chemical Sciences University of Padua via Marzolo 1, 35131 Padova - ITALY tel. +39.049.827.5262 fax. +39.049.827.5829 roberto.battistutta(a)unipd.it

2 1

CAHRA 2025: Announcing the 2025 Community-wide Assessment of cryo-EM Heterogeneous Reconstruction Algorithms (CAHRA)
by Tom Burnley - STFC UKRI 05 Nov '25

05 Nov '25

Dear all, We are pleased to announce the 2025 Community-Wide Assessment of Cryo-EM Heterogeneous Reconstruction Algorithms (CAHRA). Cryo-electron microscopy (cryo-EM) has revolutionized structural biology by enabling high-resolution visualization of dynamic biomolecular assemblies. However, a central challenge remains: developing robust computational methods to model different forms of structural heterogeneity—including continuous motions, discrete states, and compositional variations and to accurately estimate population distributions. To encourage the development and benchmarking of heterogeneous reconstruction algorithms and workflows, we invite the cryo-EM community to analyze three new curated experimental and synthetic datasets: 1. Compositional Heterogeneity 2. Conformational Heterogeneity 3. Pose Entanglement Please join us for a webinar where we will introduce this year's challenge: Friday, November 14 12:00 PM Eastern (US, Canada) / 5:00 PM GMT (UK) Registration: ukri.zoom.us/webinar/register/WN_-G-7jbX_Q26o7Q8DiVCcQg<http://ukri.zoom.us/webinar/register/WN_-G-7jbX_Q26o7Q8DiVCcQg> For all challenge information, datasets, and submission timeline, please visit: heterogeneity.notion.site/challenge<http://heterogeneity.notion.site/challenge> Submissions close on June 1, 2026. Please share this with others who may be interested. We hope you’ll join us for this year’s challenge! The CAHRA Team from the Flatiron Institute, CCP-EM/STFC, and Princeton University

1 0

.cif file from phenix for AF3 as template
by Georg Mlynek 04 Nov '25

04 Nov '25

Dear Phenix community, I have solved the structure of protein complex consisting of 6 chains. We have the structure with 5 chains now and still see positive electron density and mass spec analysis gave us some possible candidates which we would like to model with AF3. However just using MSA's AF3 is not placing two chains correctly, therefore I want to give the structure templates for the 5 chains. However using the proposed way to create the files *https://github.com/google-deepmind/alphafold3/issues/462 * I get an error: ValueError: INVALID_ARGUMENT: The number of values (1958407) in a loop is not a multiple of the number of the loop's columns (19) However it works if I use 5Y2E.cif from PDB. Comparing the cif files I see a difference. from phenix: loop_ _atom_site.group_PDB _atom_site.id _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.auth_asym_id _atom_site.auth_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.type_symbol _atom_site.pdbx_formal_charge _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_model_num from 5Y2E loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num After processing 5Y2E loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num Did anybody encountered the same problem and has a workaround? Additionally I would like to ask if anybody knows which entries of the cif file header are really needed for AF3 to run? I would like to make a google colab which does the processing, without relying on the structure module from AF3 code (from alphafold3 import structure). There is a Python Package with the same name "alphafold3" on PyPi but this does not have a structure subpackage. Many thanks, br Georg.

4 6

Problem when trying to install last nighlty build on Ubuntu 22.04
by emmanuel.bettler＠univ-lyon1.fr 04 Nov '25

04 Nov '25

Hi, on a linux ubuntu 22.04 distribution, when i'm trying to install latest Phenix nightly version 2.0-5824, i have the following error message: [...] PREFIX=/home/ebettler/Soft/phenix-2.0-5824 Unpacking bootstrapper... Unpacking payload... entry_point.py:256: DeprecationWarning: Python 3.14 will, by default, filter extracted tar archives and reject files or modify their metadata. Use the filter argument to control this behavior. entry_point.py:256: DeprecationWarning: Python 3.14 will, by default, filter extracted tar archives and reject files or modify their metadata. Use the filter argument to control this behavior. concurrent.futures.process._RemoteTraceback: ''' Traceback (most recent call last): File "concurrent/futures/process.py", line 432, in wait_result_broken_or_wakeup File "multiprocessing/connection.py", line 251, in recv TypeError: InvalidArchiveError.__init__() missing 1 required positional argument: 'msg' ''' The above exception was the direct cause of the following exception: Traceback (most recent call last): File "entry_point.py", line 244, in _constructor_extract_conda_pkgs File "concurrent/futures/_base.py", line 449, in result File "concurrent/futures/_base.py", line 401, in __get_result concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending. The above exception was the direct cause of the following exception: Traceback (most recent call last): File "entry_point.py", line 691, in <module> File "entry_point.py", line 681, in main File "entry_point.py", line 582, in _constructor_subcommand File "entry_point.py", line 246, in _constructor_extract_conda_pkgs RuntimeError: Failed to extract /home/ebettler/Soft/phenix-2.0-5824/pkgs/chem_data-2.0.5824-pyhe0d8492_0.conda: A process in the process pool was terminated abruptly while the future was running or pending. [PYI-197168:ERROR] Failed to execute script 'entry_point' due to unhandled exception! What's wrong ? Any advice are welcome !

4 6

Announcement: The American Union of Crystallography
by Joseph Ferrara 31 Oct '25

31 Oct '25

What is the American Union of Crystallography (AUC)? The American Union of Crystallography (AUC) is a nonprofit scientific and educational organization established in 2025 to represent and support the U.S. crystallographic community at both national and international levels. It was formed in response to the USA National Science Foundation's (NSF) decision not to fund the U.S. National Committee for Crystallography (USNC/Cr). As a result, the National Academy of Sciences (NAS) will cease serving as the U.S. adhering body to the International Union of Crystallography (IUCr), effective January 1, 2026. While NSF will continue to support other national scientific committees directly, it has ended centralized funding through the NAS, necessitating the creation of the AUC as an independent successor. The AUC was officially incorporated in the state of Delaware on April 22, 2024, and received Internal Revenue Service 501(c)(3) nonprofit status on August 21, 2025. On September 4, 2025, the IUCr Executive Committee granted the AUC ad interim adhering body status, effective January 1, 2026, enabling it to represent the USA to the IUCr until the General Assembly in Calgary in 2026. Mission and Core Objectives The AUC serves as the national voice for U.S. crystallographers and is committed to advancing crystallographic science through the following objectives: * Represent U.S. crystallographers to the IUCr. * Advocate strong, sustained support of crystallographic research. * Promote interdisciplinary collaboration to accelerate scientific discovery. * Support education and training for the next generation of crystallographers. * Expand outreach to showcase real-world applications of crystallography. * Steward the USNC/Cr's financial resources responsibly. * Operate as a volunteer-led organization responsive to community needs. * Recognize and celebrate distinguished members of the community. Current Priorities With nonprofit status and international recognition in place, the AUC is focused on the following immediate priorities: * Supporting U.S.-based education and training initiatives, including student travel to the IUCr Congress. * Managing the newly established George M. Sheldrick Award for Contributions to Structural Science. * Contributing to the success of the 2026 IUCr Congress and General Assembly in Canada. * Establishing key committees on Workforce & Education, Finance, Ethics, and other areas as needed. * Managing and growing the legacy funds originally held by NAS to support U.S. crystallography. Governance and Community Engagement To ensure transparency and continuity, all current USNC/Cr members will serve on the AUC Board through 2025. Beginning in 2026, Board members will be selected through an open and inclusive nomination process, with active involvement from the U.S. National Division of the American Crystallographic Association (USND, ACA). The AUC's bylaws are modelled on those of the USNC/Cr, and the organization is committed to continued community input as it grows. Why Not the ACA or USND? The ACA is a regional affiliate representing both U.S. and Canadian crystallographers and is not structured to take on U.S.-specific international responsibilities. The USND, while created as a possible successor to the USNC/Cr, is not a standalone legal entity and therefore cannot function as an independent 501(c)(3) organization. A Call to Action The AUC invites all members of the U.S. crystallographic community to support its leadership, mission, and transition by: * Participating in AUC initiatives through service, collaboration, and advocacy. * Supporting the transfer of NAS-held legacy funds to the AUC for continued stewardship. We ask the worldwide crystallographic community to support the AUC by voting to make it the permanent adhering body representing the US at the General Assembly in Calgary in August 2026. Together, we can ensure a strong, sustainable, and globally connected future for U.S. crystallography. Joseph D. Ferrara, Chair USNC/Cr; President and Chair, AUC Lisa J. Keefe, Vice-Chair USNC/Cr; Vice President and Secretary, AUC Ilia A. Guzei, Secretary-Treasurer USNC/Cr; Treasurer, AUC

1 0