Workshop Overview

Find here details and instructions related to the Workshop 009: Reproducibility in Practice: From Data to Structure in Crystallography & CryoEM - IUCr 2026

This hands-on workshop guides participants from raw data to refined structures across structural sciences. We focus on the design, execution, and evaluation of essential computational workflows, highlighting how variations in software, versions and processing parameters directly affect scientific outcomes.

Detailed Agenda

08:30 (15 min) : Opening : Reproducibility in Modern Science
08:45 (15 min) : Setting up your Workspace in D.LAB
09:00 (70 min) : Case Study 1: The XDS Reproducibility Project
10:10 (20 min) : Coffee break
10:30 (70 min) : Case Study 2 : The Quantum Crystallographic Protocol (QCP)
11:40 (15 min) : Case Study 3 :
11:55 (5 min) : Closing remarks

Interactive Case Studies

1. The XDS Reproducibility Project

Speaker: Clemens Vonrhein - Global Phasing

Investigate how different versions of XDS impact data integration and explore how version-controlled environments support reliable and traceable data processing.

2. The Quantum Crystallographic Protocol (QCP)

Speaker: Simon Grabowsky - University of Bern

A step-by-step guide on the application of quantum crystallography refinement that ensures reproducibility in the investigation of electronic structure

3. Reproducibility in CryoEM

Speaker: Fabian Eisenstein - DECTRIS D.LAB

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