Tuesday 5th January 2021

Time Session
11:00 - 12:15

What's New in CCP4 - includes:
What's New in CCP4 in 2021?
Ville Uski, STFC - CCP4
Paul Emsley, MRC- Laboratory of Molecular Biology 

Recent Developments in shift field refinement.
Kevin Cowtan, University of York
What's New in CCP4i2?
Stuart McNicholas, University of York
CCP4 Cloud
Arnaud Basle, Newcastle University

13:00 - 15:00 Structural Bioinformatics: Characterising the target - includes:
Evolutionary couplings analysis for determining protein structure and interactions for the human proteome.

Dr Kelly Brock, Harvard University
How do I get the most out of my sequence? Sequence annotation for downstream experiment design.
Dr Joana Pereira, Max Planck Institute Tübingen
CCD2: Design constructs for protein expression, the easy way.
Dr Andrea Murachelli, Netherlands Cancer Institute
The value of in silico predictions for crystallography and molecular replacement 
Dr Airlie McCoy, University of Cambridge
MrParse: An aid to decision making in Molecular Replacement. 
Dr Adam Simpkin, University of Liverpool
Q&A with session 1 speakers
16:00 - 18:00 Refinement - includes:
Macromolecular refinement in the XXI century: cycling to convergence? 
Dr Pietro Roversi, University of Leicester
Refinement of high-resolution single particle structures.
Dr Keitaro Yamashita, MRC Laboratory of Molecular Biology
Refinement of cryo-EM structural atomic models using REFMAC5.
Dr Rob Nicholls, MRC Laboratory of Molecular Biology
Neutron diffraction and scattering to study metalloenzyme chemistry and redox complexes.
Dr Flora Meilleur, Oak Ridge National Laboratory
DIALS for Electron Diffraction.
Dr David Waterman, STFC-UKRI CCP4
Q&A with Session 2 Speakers
19:00 - 20:00 Social - Pub Quiz

Wednesday 6th January 2021

Time Session
09:00 - 11:00 Diamond User Meeting - includes:
Diamond MX overview and news.
Dave Hall, Diamond Light Source
The VMXi beamline at Diamond. How in-situ collection can benefit your research.
Juan Sanchez-Weatherby, Diamond Light Source
Latest updates from the I23 beamline.
Kamel El Omari, Diamond Light Source
Update on unattended data collections.
Neil Paterson, Diamond Light Source
Addressing covid-19 with fragment-based drug discovery.
Alice Douangamath, Diamond Light Source
Discussion led by DUC representatives.
Arnaud Basle and David Briggs
11:30 - 12:30 Lunchtime Bytes - includes:
Rob Nicholls, MRC Laboratory of Molecular Biology
Haroldas Bagdonas, University of York
David Waterman, STFC-UKRI, CCP4
Adam Simpkin and Daniel Rigden, University of Liverpool
SynchWeb and ISPyB
Neil Smith, Diamond Light Source
Pavol Skubak, University of Leiden
13:00 - 15:00 Dynamics and Assemblies - includes:
Computational microbiology of the E. coli cell envelope.
Prof Syma Khalid, University of Southampton
Time-resolved methodologies for single particle cryoEM.
Dr Stephen Muench, University of Leeds
Probing and predicting the behavior of intrinsically disordered proteins by integrating NMR spectroscopy and computation. 
Dr Frans Mulder, Aarhus University
Refactoring the B-factor: The intuitive extraction of macromolecular dynamics from structural disorder.
Dr Nick Pearce, Vrije Universiteit Amsterdam
Title tbc.
Prof Silvio Tosatto, University of Padua
Q&A with Session 3 speakers.
16:00 - 18:00 Measuring Interactions - includes:
The XChem pipeline for fragment screening by X-ray crystallography
Dr Alice Douangamath, Diamond Light Source
NMR fragment screening in the context of SARS-CoV-2 in the project iNEXT-discovery
Prof Harald Schwalbe, Goethe University Frankfurt 
You’ve got hits: Measurements to correlate with your structure(s)
Dr Mathew Martin, Newcastle University 
Measuring Interactions 
Dr Maria Garcia Alai, EMBL Hamburg
NMR-driven integrative structural biology of macromolecular assemblies
Prof Hugo van Ingen, Utrecht University
Validating and Modelling Complexation by SAXS. Speaker: Dr Rob Rambo, Diamond Light Source
Q&A with session 4 speakers
19:00 - 20:00 Social - Two Thruths and a Lie

Thursday 7th January 2021

Time Session
11:30 - 12:30

Lunchtime Bytes - includes:
Albert Castellví and Iracema Caballero, CSIC IBMB
Matt Iadanza, STFC CCP-EM
Ronan Keegan, STFC CCP4
CCP4 Cloud
Eugene Krissinel, STFC CCP4
Recent updates to the PDBe Knowledge Base (PDBe-KB) and Q&A on PDB/EMDB deposition
Lukas Pravda and Deborah Harrus, PDBe
Robbie Joosten, Netherlands Cancer Institute
ConPlot: A web tool for visualisation of contact predictions and distograms
Filomeno Sanchez, University of Liverpool

13:00 - 15:00 X-ray methods for fast chemistry - includes:
Time-resolved structural biology: getting the experienment right.
Dr Arwen Pearson, Center for Free-Electron Laser Science - CFEL
Protein synchronization methods and considerations: light activation and rapid mixing. 
Dr Diana Monteiro, Hauptman-Woodward Medical Research Institute
Time-resolved crystallography of ion pumping rhodopsins. 
Dr Przemek Nogly, ETHZ
Dynamic Structural Biology Revealed with Synchrotron and XFEL Methods.
Dr Patrick Rabe, University of Oxford
Time-resolved serial synchrotron crystallography for the functional characterization of proteins.
Dr Pedram Mehrabi, Max Planck Institute for the Stucture & Dynamics of Matter
Q&A with session 5 speakers
16:00 - 18:00 Multi-methods modelling - includes:
Integrating structural disorder in structural biology. 
Prof Birthe Kragelund, University of Copenhagen
Modelling Multi-Subunit Protein Interactions: Combining Conventional Structural Methods with Cross-linking/Mass Spectrometry. 
Dr AA Jeyaprakash, The University of Edinburgh
Integrative modeling of structure and dynamics of macromolecules based on SAXS profiles and cross-linking mass spectrometry. 
Dr Dina Schneidman, Hebrew University of Jerusalem
PDB-Dev: A prototype system for archiving integrative structures. 
Dr Brinda Vallat, RCSB PDB
Q&A with session 6 speakers
19:00 - 20:00 Social - Crafty Crystallographers
19:00 - 23:00 Social - Among Us! But with crystallographers 

Friday 8th January 2021

Time Session
11:30 - 12:30

Lunchtime Bytes - includes:
George Sheldrick (University of Goettingen) and Isabel Usón (CSIC)
Stuart McNicholas, University of York
Fragment libraries generation and structure interpretation with ALEPH
Ana Medina, IBMB–CSIC
Model Building with Buccaneer/Nautilus: Q&A.
Kevin Cowtan and Paul Bond, University of York
Kyle Stevenson, STFC CCP4
Bernhard Lohkamp, Karolinska Institutet
Iris: Interactive all‐in‐one graphical validation of 3D protein model iterations
William Rochira, University of York

13:00 - 15:00 In cell structural biology - includes:
Actin function in clathrin-mediated endocytosis revealed by integrating mathematical modeling with in situ cryo-electron tomography.
Dr Daniel Serwas, University of California, Berkeley
Correlative Study of Cellular Modification Induced by Hepatitis C Infection by Cryo Soft X-ray Tomography and Infrared Microscopy
Dr Ana Perez-Berna, ALBA
Synchrotron radiation and laser light microscopy partnership for the study of biological systems.
Dr Maria Harkiolaki, Diamond Light Source
Developing crosslinking mass spectrometry towards structural proteomics inside cells.
Dr Francis O’Reilly, Technische Universität Berlin
Protein-drug interactions monitored by time-resolved NMR in human cells
Dr Enrico Luchinat, University of Florence
Q&A with session 7 speakers
16:00 - 18:00 Structural Bioinformatics: Validation and Analysis - includes:
New tools for the refinement, analysis, and validation of proteins, carbohydrates. and nucleic acids
Dr Robbie Joosten, Netherlands Cancer Institute
Zero Ramachandran outliers does not guarantee a “good” model
Dr Oleg Sobolev, The Lawrence Berkeley National Laboratory
Validation of atomic models fitted in cryo-EM maps
Dr Agnel Joseph, STFC-UKRI CCP-EM
GESAMT Software for Structure Alignment and Comparison
Dr Eugene Krissinel, STFC-UKRI – CCP4
Efficient sampling and optimization for the modelling of macromolecular interactions.
Dr Dima Kozakov, Laufer Center for Physical and Quantitative Biology
Q&A with Session 8 speakers

19:00 - 20:00 Social - Minecraft Mini Games Tournament