If you are trying to use LLM for solving atomic structure from XRD, don't!

You are very likely to embarass yourself because you don't understand the basics of crystallography

#ANSTO is advertising an ongoing position on the MX beamline at the Australian Synchrotron, looking for a chemical crystallographer to join the team.

I've no experience on MX, but in general the beamline scientists at the Aussietron seem to have a good time? Should be a great experience!

https://careers.ansto.gov.au/job/Melbourne-Beamline-Scientist-MX-VIC/1212983066/

Australians only, unfortunately.

"Accelerating Discovery of Ternary Chiral Materials via Large-Scale Random Crystal Structure Prediction"

Authors use an algorithm to create 20 millions potential new materials and go through a bunch of test to check for stability. They end up with 142 compounds...
They proceed to check the potential properties for some of these new materials.

I like that the starting point relies on crystallographically-sensible reasoning and clearly relies on an understanding of the science at play and not just "let throw everything in a big computer".

https://arxiv.org/pdf/2508.04110
#crystallography #MaterialScience

Crystallography & structural biology folks: does anyone still use these? I've been finding stray ones around and now found what looks like an entire case of them. No idea if they are remnants of stuff because the lab was here for a long time or if I should try to find them a home on campus.

maybe @xtaldave or @iris ?

Position for Research Associate (PostDoc) in experimental low temperature #mineralogy and #crystallography at GFZ, Potsdam #Germany #geology

https://www.gfz.de/en/career/job-offers/details

Building an X-Ray Crystallography Machine - X-ray crystallography, like mass spectroscopy and nuclear spectroscopy, is an ext... - https://hackaday.com/2025/07/07/building-an-x-ray-crystallography-machine/ #x-raycrystallography #x-raydiffraction #crystallization #crystallography #highvoltage #science #x-rays #x-ray

The #AFC2026 conference will be a major event for our community of #crystallographers: a great opportunity to get together and exchange ideas on the latest developments in crystallography.
It will also be a chance to (re)discover the city of Lille, its belfries, and its gastronomy.
The AFC conference, will be held in Villeneuve d'Ascq, at Lilliad Learning Center Innovation, from June 30 to July 3, 2026.

While we await the detailed program and the opening of registration, we invite you to save the dates in your calendar!

All information is available on the conference website: https://afc2026.afc.asso.fr
@strucbio @ActaCrystF @afmblab.bsky.social
@cnrs

An interesting use case of LLMs is as a conversational interface to some body of text, as a complement to other forms of navigation: from a table of content or index, via full-text search, or reading specific sections or even the whole text cover-to-cover.

Of course the LLM can still make up nonsense, but this is a similar limitation to a full-text search leading to a section irrelevant to your current question if the search terms match too broadly. With any navigation method, eventually you need to read the material once you find the section you need.

The Phenix documentation, papers, newsletters and tutorial videos have been fed to an LLM, so now we can navigate it as a conversation: https://phenix-online.org/version_docs/2.0-5725/reference/chatbot.html
A quick test trying to answer a question I knew the answer to suggests that it is working pretty well for sufficiently specific questions. This will likely be useful.

On Thursday June 26th, from 2 to 4 p.m., the next Café Solutions organized by the French Association of Crystallography (#AFC) Young #Crystallographers will be devoted to AutoProc (examples and limits).

For this event, we'll be delighted to welcome Dr William SHEPARD, Beamline Scientist at the Synchrotron Soleil.

English speakers are more than welcome
Here's the zoom link to the Café Solutions: https://u-bordeaux-fr.zoom.us/j/83502635374
@strucbio @ActaCrystF
@afmblab.bsky.social
#crystallography

"UK’s ‘OpenBind’ consortium will use breakthrough experimental technology to generate the world’s largest collection of data [500,000 structures] on how drugs interact with proteins, the building blocks of the body."

Looks like the current diversity & depth of the PDB (i.e. training set) for Alphafold is lacking, and Diamond-II flagship Beamline K04 will have enough throughput to do this.

@strucbio #MacromolecularCrystallography #Crystallography #MX

https://www.gov.uk/government/news/uk-to-become-world-leader-in-drug-discovery-as-technology-secretary-heads-for-london-tech-week

D20-shaped Quasicrystal Makes High-Strength Alloy Printable - When is a crystal not a crystal? When it’s a quasi-crystal, a paradoxical form of ... - https://hackaday.com/2025/04/18/d20-shaped-quasicrystal-makes-high-strength-alloy-printable/ #materialsscience #crystallography #3dprintedmetal #quasicrystal #science

After years of procrastinating I finally got around to publishing my Python module for reading mmCIF files.
Check it out: https://pypi.org/project/mmcifbuddy/ and feel free to let me know how it goes!
#crystallography #structuralbiology #mmcif
cc: @strucbio @xtaldave

Working on my next print for #printersolstice2425 prompt cobalt. All animals need cobalt for metabolism, even if it’s an ultratrace element in us. We need it as cobalamin aka vitamin B12. So I’m working on another scientist portrait: x-ray crystallographer & chemist Dorothy Crowfoot Hodgkin (1910-1994) who won the Nobel for determining the structure of bio molecules vitamin B12, penicillin & insulin.

Structural mechanism of CB1R binding to peripheral and biased inverse agonists | Nature Communications

Lovely bit of work. #CryoEM #Crystallography #Science #Research @strucbio

https://www.nature.com/articles/s41467-024-54206-0

Since last month, the #wwPDB @PDBeurope considers preprints as publications that trigger release of the corresponding #PDB entries. This is great! It was always frustrating to see new preprints and have to wait for months until being able to look at maps and atomic models.
https://www.wwpdb.org/news/news?year=2024#670d48435697788818ca8c34

The advantages are explored of collecting X-ray anomalous data to identify chemical elements, such as metal ions, which are key to understanding certain structures and functions of proteins #Crystallography #AnomalousScattering #ElementIdentification https://doi.org/10.1107/S2059798324008659

Do a PhD with us!

Receptor tyrosine kinases! Brains! Structures! Psychedelics(maybe).

#PhD #CryoEM #Crystallography #Science #Research @strucbio https://www.crick.ac.uk/careers-study/vacancies/2024-08-29-mcdonald-lab-molecular-mechanisms-ligands-and-networks-in-neurotrophic-receptor-activation-and-signalling

NEW from us!

Capture, mutual inhibition and release mechanism for aPKC-Par6 and its multi-site polarity substrate Lgl | bioRxiv

Cool CryoEM structure of an atypical kinase (iota) bound to is regulatory partner (Par6) and trapped on a substrate protein (LGL).

#Science #Research #StructuralBiology #CryoEM #Crystallography #Polarity #Cancer @strucbio

https://www.biorxiv.org/content/10.1101/2024.09.26.615224v1

Happy #TilingTuesday , with some fond memories of the Biomolecular and Chemical Sciences building on the campus of the #University of Western #Australia.

“Chemical Eye on Kites and Darts” http://www.sitnews.us/MacDougall/061705_macdougall.html