Program Day 2

Some new and established metrics in greater detail: mean value of weighted residuals, agreement factor gap for small molecules, errors caused by SHELXL-like weighting scheme, software dependent errors.

at 14:00 CET

Program Day 1 (12th of March 2025)

Basic concepts and principles of data quality evaluation. Mathematical background. New metrics and their applications; The need to evaluate evaluation processes as well, rewarding errors with practical examples, established misconceptions, metrics as an environment for survival of the fittest data sets, adaptions and evolution processes in data quality evaluation. Challenges for overall progress in the field. Influence of metrics on decision making in crystallographic experiments.

There will be a follow workshop:

Program Day 2 (19th of March 2025)

Some new and established metrics in greater detail: mean value of weighted residuals, agreement factor gap for small molecules, errors caused by SHELXL-like weighting scheme, software dependent errors.

On both days at at 14:00 CET.

During this webinar, Panče Naumov from the New York University Abu Dhabi, will explore the latest advancements in adaptive molecular single crystals and their potential applications in soft, lightweight, and biocompatible devices. As solid-state chemists and engineers shift their focus from crystal structure to the properties and functions of organic solids, we'll discuss the importance of these materials for high-efficiency energy storage systems. The highlights include challenges in reproducibility and scalability, as well as the innovative use of machine learning to uncover structure-function relationships that impact the dynamic performance of these crystals. It's a great opportunity to learn about the future of crystal adaptronics and its promise for various technological applications!

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 Who Should Attend?

- Solid-state chemists

- Crystal EngineersÂ

- Materials Scientists

- Crystallographers

- Researchers interested in organic solids and their applications.Â

- Engineers and industry professionals focused on energy storage solutions, sensors, and flexible electronics.

Exclusive live webinar â€" we are not sharing the recording!

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Tuesday 15th April 2025

15:00 BST (London) 16:00 CEST (Berlin, Madrid, Rome) 10:00 EDT (Boston, Ontario, New York) 7:00 PT (San Diego, Vancouver, Seattle)

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The workshop will cover theory and hands-on practical work, the latter including tutorials and the students’ own data processing. The borders among different approaches to do research in modern Structural Biology, are quickly being blurred. Experimental data are increasingly combined with computational methods in each and every step of the way within real life Biology projects. This advanced, hands-on workshop aims at filling in the gap, avoiding separate chapters for different techniques and instead mimicking real-life research, with these different components interacting all along the process. World experts in X-ray crystallography and Computational approaches (3D structure prediction, Molecular Dynamics simulations) will be invited to the staff of teachers/tutors. The workshop is conceived for 20-25 attendees: advanced graduate students, postdocs and young researchers working in Structural Biology, Protein Science and related areas. Scholarships will be available to cover students’ costs. Students that bring their own data (X-ray diffraction data, and/or actual novel protein structures to analyze) will be given priority at the time of appraisal.  Organization committee: Nicole Larrieux, Natalia Lisa, Matias Machado, Martin Graña, Felipe Trajtenberg, Ari Zeida, Alejandro Buschiazzo.

Topics include instrument technology, sample preparation, image processing, single particle reconstruction, tomography and model building.

 
The conference will be held as a hybrid meeting, with the physical event at the East Midlands Conference Centre (EMCC) in Nottingham, plus virtual access online via Zoom. The meeting is kindly sponsored by CryoCloud, Dectris, Nanosoft, SPT LabTech, SubAngstrom and Thermo Fisher Scientific.

In the new economy, your data is your worth.

How can leaders plan and execute a structural science data strategy to last the next 60 years?

Join our expert panel from top international data institutions, to learn how they are preparing in the face of change. From team skills and training, to technological changes, to maintaining data integrity â€" get insights to inform your proprietary data plans and policies.

Part of a series celebrating 60 years of The CCDC and the Cambridge Structural Database; the world’s largest database of small-molecule organic and metal-organic structures in the world. All are experimentally determined, fully curated, and used by thousands of scientists globally.

Join us to explore:

• How can organizations ensure resilience in their structural chemistry and biology data for the future
• How can scientific data leaders best plan for technological changes?
• How should quality and quantity be balanced in an increasingly data-hungry world?
• How can structural science data integrity be maintained as data sets become more complex?
• What skills do teams in scientific data management need to be ready for the future?
• What key data standards should be set today to ensure we’re ready for the next 60 years?

The panellists:

• Suzanna Ward, Head of Data and Community for the Cambridge Structural Database (CSD)
• Stephen Burley, Director of the RCSB Protein Data Bank (PDB)
• Tom Blanton, Executive Director of the International Centre for Diffraction Data (ICDD)
• Silke Rehme, Head of Specialist Services at Fiz Karlsruhe for the Inorganic Crystal Structure Database (ICSD)

Who should attend?

• Leaders in Science and Pharmaceutical organizations
• Chief Technical Officers
• Chief Data Officers
• Chief Scientific Officers
• Data Quality Managers
• Bioinformatics and Cheminformatics Scientists and Leaders
• AI/ML Scientists
• Data Scientists
• Drug Discovery Data Specialists

 At the XXV Congress and General Assembly of the International Union of Crystallography in Prague, it was decided that the 35th edition of the European Crystallographic Meeting would be held in Lviv, Ukraine, in 2025.

 Unfortunately, there is a war in Ukraine, and it is not reasonable to organize a great scientific event in Lviv in 2025. An alternative was thus elaborated where, thanks to a collaboration between the Ukrainian Crystallographic Committee and the Polish Crystallographic Association, the conference site will be Poznan, a city in neighbouring Poland.

Quantum crystallography (QCr) is a rapidly developing field that combines theory with experiment to understand the fundamental behavior of matter at the atomic and molecular levels. It offers the determination of molecular or crystalline structure with a quality exceeding that obtained by traditional methods of X-ray or electron crystallography. By enriching structural information with a wealth of electronic and bonding information, QCr significantly contributes to rational drug design and engineering of new materials. During this school, we will provide an accessible and in-depth education in quantum mechanics and related semi-empirical methods, tailored to provide a solid foundation in understanding materials structure, physicochemical properties, and the response of materials to physical changes and experimental probes. The theoretical foundations of crystallographic experiments will be briefly recalled, and the methodology of data collection and analysis for quantum crystallography methods will be presented and trained in detail. Speakers at this school will go beyond just theoretical calculations, to demonstrate the deep interplay between theory and experiment: for example, by showing how experimental observations could be used to restrain or constrain first-principles calculations or otherwise showing how calculations could improve the interpretation of an experimental result. In keeping with this overall aim, the synergy between theoretical and experimental areas will be highlighted to provide a holistic view of the different fields in Quantum Crystallography. This area of knowledge is going through an important boost in the last years, thanks to new coupled approaches and new communities getting in touch with each other. This school will bring together students from these two communities, feeding this new area of knowledge and letting interdisciplinary grow among the students. Workshops will provide hands-on tutorials on the use and development of software related to the topics, including the development of required input data, and using case studies. Additionally, the school will benefit from the synergy with the Electron Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.

At 4pm CET

Lecture 42: "Chemical Applications of X-ray Quantum Crystallography" by Sajesh Thomas (Department of Chemistry, Indian Institute of Technology, New Delhi, India)

Lecture 43: "Rational Design of Complex Electromechanical Phenomena in Molecular Crystals" by Sarah Guerin (Bernal Institute & Department of Chemical Sciences University of Limerick, Ireland)

At 4 pm CET

Lecture 42: "Chemical Applications of X-ray Quantum Crystallography" by Sajesh Thomas (Department of Chemistry, Indian Institute of Technology, New Delhi, India)

Lecture 43:"Rational Design of Complex Electromechanical Phenomena in Molecular Crystals" by Sarah Guerin (Bernal Institute & Department of Chemical Sciences University of Limerick, Ireland)

Much has been published in the scientific literature on aromaticâ€"aromatic interactions, leading many to believe there isn't more to discover. However, the rapid growth of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB) continues to create new opportunities for new insights in this area.

During this webinar, John Liebeschuetz, Computational Chemist at Astex Pharmaceuticals, will focus on the theory and practice of mining structural databases for aromaticâ€"aromatic interactions and analysing the findings. He will examine the geometric corrections needed for plotting data in reduced dimensions and how these results compare to theoretical expectations.

We will discuss important considerations when comparing search results from the CSD with theoretical models and results from the PDB. By the end of the talk, attendees should have a clear framework for understanding and appreciating the role of aromatic-aromatic interactions in both material science and life sciences.

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Who should attend:Â

• Experienced users of the CSD in academia or industry

• Computational chemistry scientists

• Materials scientists

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Networking in-person event, featuring experimental and computational approaches in crystallography and, more broadly, in materials science.

Quantum crystallography (QCr) is a rapidly developing field that combines theory with experiment to understand the fundamental behavior of matter at the atomic and molecular levels. It offers the determination of molecular or crystalline structure with a quality exceeding that obtained by traditional methods of X-ray or electron crystallography. By enriching structural information with a wealth of electronic and bonding information, QCr significantly contributes to rational drug design and engineering of new materials.
During this school, we will provide an accessible and in-depth education in quantum mechanics and related semi-empirical methods, tailored to provide a solid foundation in understanding materials structure, physicochemical properties, and the response of materials to physical changes and experimental probes. The theoretical foundations of crystallographic experiments will be briefly recalled, and the methodology of data collection and analysis for quantum crystallography methods will be presented and trained in detail. Speakers at this school will go beyond just theoretical calculations, to demonstrate the deep interplay between theory and experiment: for example, by showing how experimental observations could be used to restrain or constrain first-principles calculations or otherwise showing how calculations could improve the interpretation of an experimental result.
In keeping with this overall aim, the synergy between theoretical and experimental areas will be highlighted to provide a holistic view of the different fields in Quantum Crystallography. This area of knowledge is going through an important boost in the last years, thanks to new coupled approaches and new communities getting in touch with each other. This school will bring together students from these two communities, feeding this new area of knowledge and letting interdisciplinary grow among the students.
Workshops will provide hands-on tutorials on the use and development of software related to the topics, including the development of required input data, and using case studies.
Additionally, the school will benefit from the synergy with the Electron Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.

5th November is the in-person practical course. 6-7th November is the hybrid workshop.

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Course (Practical Session): 14:00-18.30 CEST
 

 Description:A hands-on session focused on simulating on-the-fly
 processing and covering various practical topics. Virtual machines
 pre-installed with all required software will be provided for
 participants.

Main Workshop: 14:00-18.00 CEST both days

 Description:Presentations from speakers at various facilities,
 showcasing the latest developments and best practices for processing
 data from SPA and tomography.

The aim of the conference is to bring together scholars and students of all areas of crystallography related science and to share their recent research findings. The conference will also promote the interest and understanding of crystallography with respect to teaching and research in Bangladesh. It is expected that regional and international scientists will join the conference this will allow Bangladeshi crystallographers to have interactions and collaborations with the foreign participants. BCA welcomes crystallographers at home and abroad in its 9th Conference. For more information, view the poster here.

The Heart of Europe Bio-Crystallography Meeting (short HEC-Meeting) is an annual academic conference on structural biology, in particular protein crystallography. Researchers from universities, other research institutions and industry from Austria, Czech Republic, Germany and Poland meet to present and discuss current topics of their research. The talks are predominantly given by PhD students (doctoral students). An exception is the invited HEC lecture, which is held by a renowned scientist of the research field. The format of the HEC meeting has been adopted from the eleven years older Rhine-Knee Regional Meeting on Structural Biology.Heart of Europe Bio-Crystallography meeting (HEC24) will take place in Forest Hotel in Kraków. The HEC26 will be organized by the group of Sebastian Glatt and Przemysław Grudnik from the Małopolska Centre of Biotechnology, Jagiellonian University in Kraków, Poland.

If you are working in the field of drug discovery and want to learn how to perform pharmacophore searches to uncover new ligands, then this free, 90-minute, hands-on workshop is for you!

Pharmacophore searching is a key component in many drug discovery efforts and represents an effective mechanism of virtual screening, for example. In this approach, a pharmacophore query is created to describe features that are essential for the molecule to carry out its function. The query is then used to identify new possible lead compounds by searching a three-dimensional structural database.

In this free 90-minute hands-on CCDC Virtual Workshop, designed for complete beginners to CSD-CrossMiner, you will learn hands-on the basics of how to perform a pharmacophore search using the CCDC's software CSD-CrossMiner.

What we will cover

In this workshop we will focus on performing a pharmacophore search using CSD-CrossMiner. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.

You will learn:

• What CSD-CrossMiner is and how it can be used in your research.

• How to navigate the CSD-CrossMiner interface.

• How to set up an interactive pharmacophore query.

• How to perform pharmacophore searches across biologically relevant subsets of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB).

• How to analyse and interact with your results, and save them.

The workshop will be recorded and all registered participants will have access to the recording.

Software requirements

As this is an interactive workshop, you’ll need access to CSD-CrossMiner with a CSD-Discovery or CSD-Enterprise licence. Full academic licences include the software we use in this workshop. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.

If you do not have access to the CSD, we can provide you with a temporary licence. When you register, please check "No" to the question:Â "Do you or your institution have a current full CSD licence?" and we'll get you set up.

If you have already got the CSD installed you will need to check you have the most up to date version of the software. Click here for more information.

Entry Requirements

This workshop is open to everyone who wants to learn hands-on how to use CSD-CrossMiner to perform pharmacophore searches in the CSD and PDB. This is an entry-level session, so anyone can join and no prior experience is required.

Who should attend?

• Discovery scientists.

• Research scientists investigating pharmacophore searching and drug discovery.

• PhD and post-doc level scientists in academia interested in pharmacophore searching and drug discoveryÂ

• Â Industrial / commercial scientists working in pharmacophore searching and drug discovery.

• Scientists using computational methods in drug discovery.

• Educators in the biochemistry and biomedical area looking to incorporate the CSD into their teaching.

If you are looking to search for crystal structures in the Cambridge Structural Database (CSD) to gain insights into your own structures and trends in the database, and you wish to improve your searching skills and enhance them with deeper structural analysis tools, then this free, 90-minute, hands-on workshop is for you!

The Cambridge Structural Database (CSD) now contains data for over 1.25M organic and metal-organic crystal structures. The database is fully discoverable and accessible and CoreTrustSeal certified data repository; it is used by researchers across the pharmaceutical, agrochemical, and fine chemicals industries to predict and guide future discoveries.

In this free 90-minute hands-on CCDC Virtual Workshop, you will learn hands-on the how to search the CSD using ConQuestand how to gain more insights into the results using the Data Analysis module in Mercury.

What we will cover

In this workshop you will explore a workflow to have an in-depth look at trends and behaviours of defined 3D parameters, such as inter- and intra- molecular distances, angles and torsions, and crystallographic parameters for relevant groups of structures in the CSD. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.

You will learn:

• How to set up a search of the CSD using ConQuest.

• Tips and trick on searching in ConQuest and how to define 3D parameters for further analysis.

• How to export ConQuest results to Mercury and analyse them with the Data Analysis module.Â

The workshop will be recorded and all registered participants will have access to the recording.

Software requirements

As this is an interactive workshop, you’ll need access to ConQuest and Mercury.

All academic licenses give you access to the full range of features covered in this workshop. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.

If you do not have access to the CSD, we can provide you with a temporary licence. When you register, please check "No" to the question:Â "Do you or your institution have a current full CSD licence?" and we'll get you set up.

If you have already got the CSD installed you will need to check you have the most up to date version of the software. Click here for more information.

Entry requirements

This workshop is open to everyone who wants to learn hands-on how to search, visualize and analyse structures in the CSD, from beginners to experienced users.

Familiarity with the basics of Mercury would be ideal. If you have not used Mercury before, we would recommend the following module from our on-demand CSDU courses:

• Visualisation 101 - Visualising structural chemistry data with Mercury.

 Who should attend?

• Crystallographers and structural scientists.

• Academic and industrial chemists interested in exploring molecules in the solid form.

• PhD and post-doc researchers in the field of crystallography and materials science.

• Researchers and scientists who work with the CSD or their own structural databases.

• Industrial scientists using structural informatics to design new materials.

• Educators looking to incorporate the CSD into their teaching.

If you are working in the field of drug discovery and want to learn step-by-step how to perform protein-ligand docking, then this free, 90-minute, hands-on workshop is for you!

In drug discovery, it is important to understand how a small molecule (ligand) and a protein will bind. Protein-ligand docking is a computational method to predict the configuration of such interactions and an important step during drug design.

In this free 90-minute hands-on CCDC Virtual Workshop, designed for complete beginners to GOLD, you will learn hands-on the basics of how to perform protein-ligand docking using the CCDC's docking software GOLD.

What we will cover

In this workshop we will focus on performing a docking simulation using GOLD. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.

You will learn:

• The basics of the Hermes interface, the CCDC’s 3D visualiser for proteins.

• Step-by-step basics of docking using GOLD.

• Where to get started with your docking simulation and how to run a standard protein-ligand dock with GOLD.

• How to identify the correct binding modes reliably and with confidence.

The workshop will be recorded and all registered participants will have access to the recording.

Software requirements

As this is an interactive workshop, you’ll need access to GOLD, which can be found in CSD-Discovery or CSD-Enterprise licence. Full academic licences include the software we use in this workshop. If you are unsure whether your institution already has a license, please get in touch with us using the form on the Contact Us webpage.

If you do not have access to the CSD, we can provide you with a temporary licence. When you register, please check "No" to the question:Â "Do you or your institution have a current full CSD licence?" and we'll get you set up.

If you have already got the CSD installed you will need to check you have the most up to date version of the software. Click here for more information.

Entry Requirements

This workshop is open to everyone who wants to learn hands-on how to use GOLD to perform protein-ligand docking simulations. This is an entry-level session, so anyone can join and no prior experience is required.

Who should attend?

• Discovery scientists.

• Research scientists investigating protein-ligand docking.

• PhD and post-doc level scientists in academia interested in protein-ligand docking.

• Industrial / commercial scientists working on protein-ligand docking.

• Scientists using computational methods in drug discovery.

• Educators in the biochemistry and biomedical area looking to incorporate the CSD into their teaching.