Diamond User Meeting
13:30-13:50
Overview of MX facilities
Dave Hall
Associated Event
13:50-14:05
Early experiences from VMXm user programme
Gwyndaf Evans
Associated Event
14:05-14:20
An introduction to HeXI: The high-energy electron crystallography Instrument at Diamond Light Source
Pedro Nunes
Associated Event
14:20-14:35
I23 update
Chris Orr
Associated Event
14:35 – 14:50
Sample delivery techniques to perform time resolved serial crystallography at Diamond and XFEL
Anastasya Shilova
Associated Event
14:50 – 15:15
Break
15:15 – 15:30
New avenues in room temperature crystallography at VMXi
Mike Hough
Associated Event
15:30 – 15:45
Taking your samples further with I24 – Current and future capabilities for micro and serial crystallography
Danny Axford
Associated Event
15:45 – 16:00
Crystallographic fragment screening and structure-enabled hit-to-lead development at XChem
Daren Fearon
Associated Event
16:00 – 16:30
Discussion led by DUC representatives
Arnaud Basle, David Briggs
Associated Event
16:30 – 17:30
Break
16:30 – 17:30
CCP4 WG1 meeting
Members Only
1. Integrative structural biology
17:30 – 18:00
Linking structural biology data sources to tackle Alzheimer’s
Monserrat Soler-Lopez
18:00 – 18:45
Structural biology data sources – round table discussion
Gerard Bricogne, Sameer Velankar, Loes Kroon-Batenburg, Dave Stuart, Jim Naismith, Kristina Djinovic-Carugo, Annalisa Pastore
18:45-19:00
Break
19:00 – 21:00
Networking Event & Poster Session
What's New in CCP4
09:00 – 09:10
What's New in CCP4
Ville Uski
09:10 – 09:25
New features for electron diffraction in DIALS
David Waterman
09:25 – 09:40
xia2/DIALS for processing SSX data
James Beilsten-Edmands
09:40 – 10:05
Annotation, validation, refinement, and modeling of nucleic acid structures
Jiří Černý
10:05 – 10:30
What's New in CCP4 Cloud
Maria Fando
10:30-11:00
Break
2. Fundamentals of crystallographic data
11:00 – 12:30
11:00-11:30
What is data?
Graeme Winter
11:30-11:50
An educational introduction to the statistics we use to judge and compare data sets.
Greta M. Assmann
11:50-12:10
State-of-the-art scaling and merging
Kevin Dalton
12:10-12:30
Past, present, and future challenges of multi-crystal data
Richard Gildea
12:30 – 14:00
Lunch
Lunchtime Bytes
13:15 – 14:00
CCP4i2
Stuart McNicholas
Refinement
Rob Nicholls
Overview of CCP-EM software suite: current & future
Tom Burnley
Nucleic acids in Coot
Michal Malý
Paired refinement with PAIREF
Martin Malý and Petr Kolenko
Simulation of electron diffraction pattern of organic structures
Tarik Drevon
Molecular Replacement in CCP4 using predicted models
Ronan Keegan
Privateer: software for the validation of carbohydrates in glycoprotein models
Haroldas Bagdonas
3. Fundamentals of samples and the experiment
14:00 – 15:30
Data collection strategies and processing pipelines for the 21st Century
Ralf Flaig
Quantifying radiation damage in protein crystal structures
Kathryn Shelley
Be prepared. Good data from good sample preparation
Maria Garcia
Spice up your diffraction data using high-pressure macromolecular crystallography as ancillary technique
Phillippe Carpentier
15:30 – 16:00
Break
4. Choosing your source
16:00 – 17:30
Microbial and Antimicrobial Amyloids in Infections and Neurodegeneration
Meytal Landau
From femtoseconds to minutes: TR serial protein crystallography at XFELs and synchrotrons
Antoine Royant
Capabilities of a modern "home" source
Arnaud Basle
Structure Determination of Macromolecules by MicroED
Hongyi Xu
17:30 – 19:00
Break
Virtual Lunchtime Bytes
17:30 – 18:15
Verification in ARCIMBOLDO with predicted models
Elisabet Jiménez Mellado and Isabel Uson.
PDB-REDO/AlphaFill Q&A
Robbie Joosten
CRANK2
Pavol Skubak
Protein model sequence identification and validation with findMySequence
Grzegorz Chojnowski
19:00 – 00:00
Dinner + social
5. Big data
09:00 – 10:30
ExaFEL – exascale computing for SFX data processing
Derek Mendez
Robust statistics for serial crystallography data processing
Marjan Hadian-Jazi
Time-resolved crystallography data wrangling
Briony Yorke
The data behind the cryo-EM structure, the microscope behind the data.
Kyle Morris
10:30 – 11:00
Break
6. Between the Bragg spots
11:00 – 12:30
Dealing with Aperiodic Protein Crystal Structures
Gloria Borgstahl
Analysing beyond your expectations – opportunities for better data and models
Clemens Vonrhein
Things you don’t want to see in your data – and what could be done.
Andrey Lebedev
Observing dynamics in proteins from diffuse scattering
Steve Meisburger
12:30 – 14:00
Lunch
Lunchtime Bytes
13:15 – 14:00
CCP4MG
Stuart McNicholas
DIALS and DUI2
David Waterman
ModelCraft
Paul Bond
Teaching crystallography with web-based teaching tools
Kathryn Cowtan
CCP4 Cloud
Maria Fando and Eugene Krissinel
Molecular Replacement with SliceNDice
Adam Simpkin
Coot 1: Graphics and Refinement
Lucrezia Catapano
7. A new era in structural biology
14:00 – 15:30
CASP15 and the changing landscape of new generation structure prediction
Dan Rigden
Combining time-resolved techniques to decipher protein dynamics
Sylvain Engilberge
Prediction-based tools for experiment preparation and post-experiment perspective
Isabel Uson
AlphaFill: adding metals, ligands and cofactors in AlphaFold model
Anastassis Perrakis
