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West-Life:
World-wide E-infrastructure for
structural biology
Chris Morris, STFC
Outlook
• Structural biology aims to understand the molecular
basis of life
• Experimental centres
– Synchrotrons (MX), 47 in world
– Electron microscopes (EM), rapid growth
– Nuclear Magnetic Resonance (NMR) instruments, ~200 in Europe
– A long tail of other techniques
• Researchers in every university
– And in pharmaceutical companies
– Around 25,000 structural experiments per year
Scientific Process
• Identify a protein of interest (“target”)
• Make recombinant DNA (“construct”)
• Express in E.Coli or other tractable culture
• Purify
• Can crystallize? MX
• Can’t crystallize? EM, NMR etc
• Determine structure using software tools
– Automatic for simpler MX structures
– Months of guided computation for some EM structures
• Publish…
Sample
Prep.
Scholarly communication practices
• Literature
– Life Sciences papers are often open
access
• Datasets:
– Final structure is deposited in Protein
Data Bank
– Intermediate data too
• Software suites and services
– CCP4, Phenix, weNMR
– Rapid developments for EM
PDB new entries / year
(log scale)
Scholarly communication desiderata
• Archiving experimental data
– Some progress, but 100M for MX, 1TB for EM
– XFEL a firehose
– full access for reviewers
• Full provenance, structure to sample
– Reproducibility of sample prep is poor
• Reproducibility of processing
– PDB-REDO reprocesses with latest algorithms
• Automatic acquisition of metadata
– Scientists don’t like housekeeping
For more detail…
The Life Cycle of Structural Biology Data
https://www.rd-alliance.org/group/structural-biology-
ig/outcomes/life-cycle-structural-biology-data
Corresponding author: Chris Morris
Contributors: Claudia Alen, Lucia Banci, Alexandre Bonvin, Pablo Conesa, Alfonso
Duarte, John Helliwell, Rob Hooft, Brian Matthews, Antonio Rosato, Sameer Velankar,
Geerten Vuister, John Westbrook, Martyn Winn

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OSFair2017 Workshop | West-Life: world-wide e-infrastructure for structural biology

  • 2. Outlook • Structural biology aims to understand the molecular basis of life • Experimental centres – Synchrotrons (MX), 47 in world – Electron microscopes (EM), rapid growth – Nuclear Magnetic Resonance (NMR) instruments, ~200 in Europe – A long tail of other techniques • Researchers in every university – And in pharmaceutical companies – Around 25,000 structural experiments per year
  • 3. Scientific Process • Identify a protein of interest (“target”) • Make recombinant DNA (“construct”) • Express in E.Coli or other tractable culture • Purify • Can crystallize? MX • Can’t crystallize? EM, NMR etc • Determine structure using software tools – Automatic for simpler MX structures – Months of guided computation for some EM structures • Publish… Sample Prep.
  • 4. Scholarly communication practices • Literature – Life Sciences papers are often open access • Datasets: – Final structure is deposited in Protein Data Bank – Intermediate data too • Software suites and services – CCP4, Phenix, weNMR – Rapid developments for EM PDB new entries / year (log scale)
  • 5. Scholarly communication desiderata • Archiving experimental data – Some progress, but 100M for MX, 1TB for EM – XFEL a firehose – full access for reviewers • Full provenance, structure to sample – Reproducibility of sample prep is poor • Reproducibility of processing – PDB-REDO reprocesses with latest algorithms • Automatic acquisition of metadata – Scientists don’t like housekeeping
  • 6. For more detail… The Life Cycle of Structural Biology Data https://www.rd-alliance.org/group/structural-biology- ig/outcomes/life-cycle-structural-biology-data Corresponding author: Chris Morris Contributors: Claudia Alen, Lucia Banci, Alexandre Bonvin, Pablo Conesa, Alfonso Duarte, John Helliwell, Rob Hooft, Brian Matthews, Antonio Rosato, Sameer Velankar, Geerten Vuister, John Westbrook, Martyn Winn