Crystallographic Information Framework

Crystallographic Information Fiesta

In collaboration with the IUCr Committee on the Maintenance of the CIF Standard (COMCIFS) and Committee on Data (CommDat), the Associazione Italiana Cristallografia held in autumn 2019 the first CIFiesta, an intensive course in Crystallographic Information, covering the extraction, dissemination and use of scientific knowledge from the structure determination experiment to database-driven discovery. Photographs of the event are in the IUCr photo gallery and course materials and schedule may be found on this page.

Day 1: Thursday 29 August
17.00-17.30 AICS2019 Opening Ceremony
17.30-18.00 Opening Lecture: CODATA, FAIR and Open Science
Simon Hodson
18.00-18.40 Opening Lecture: The science is in the data
Loes Kroon-Batenburg
18.40-18:50 Video Message: Quality structural data in modern scientific culture
John R. Helliwellpresentation |video transcript |video link
18:50-19.30 Opening Lecture: The devil is in the detail: sharing data
Brian McMahonannotated presentation
   
Day 2: Friday 30 August
09.00-09.30 LAAAMP Colloquium: Introduction
Michele Zemapresentation
09.30-10.30 LAAAMP Colloquium: Data collection: purpose, plan, design
James Hesterpresentation
10.30-11.00 Coffee break
  Session Chair: Luigi Vitagliano
11.00-12.00 Lecture: Data evaluation and interpretation (I)
Loes Kroon-Batenburgpresentation
12.00-13.00 Lecture: Data evaluation and interpretation (II)
Loes Kroon-Batenburgpresentation
13.00-14.00 Lunch break
  Session Chair: Serena C. Tarantino
14.00-16.10 Lecture: Space-group symmetry - Understanding International Tables for Crystallography, Volume A
Mois I. Aroyopresentation
16.10-16.30 Coffee break
16.30-18.30 Tutorial: Crystallography Online by the Bilbao Crystallographic Server
Mois I. Aroyopresentation (part 1) presentation (part 2)
16.30-18.30 Tutorial: Introduction to the ICSD
Paolo Lotti
Day 3: Saturday 31 August
  Session Chair: Larry Falvello  
09.00-09.50 Lecture: The CIF dictionaries: how they work
James Hesterpresentation
09.50-10.40 Lecture: The core CIF dictionary and the mmCIF dictionary
Brian McMahonannotated presentation
10.40-11.00 Coffee break
11.00-13.00 Tutorial (S): From raw data to CIF: retrieving missing information
Horst Puschmann, Larry Falvello, Chiara Massera, Serena Tarantino, Michele Zema
Tutorial (M): From raw data to CIF
Loes Kroon-Batenburg, Luigi Vitagliano, Rita Berisio, Luciana Esposito
13.00-14.00 Lunch break
14.00-16.10 Tutorial (S): From raw data to CIF: refinement
Horst Puschmann, Larry Falvello, Chiara Massera, Serena Tarantino, Michele Zema
Tutorial (M): From raw data to CIF
Loes Kroon-Batenburg, Luigi Vitagliano, Rita Berisio, Luciana Esposito
16.10-16.30 Coffee break
16.30-18.30 Tutorial (S): Understanding and responding to checkCIF reports
Horst Puschmann, Larry Falvello, Chiara Massera, Serena Tarantino, Michele Zema
Tutorial (M): From raw data to CIF
Loes Kroon-Batenburg, Luigi Vitagliano, Rita Berisio, Luciana Esposito
Day 4: Sunday 1 September
  Session Chair: Brian McMahon Session Chair: John Berrisford
09.00-09.50 Lecture (S): Validation: understanding checkCIF for small molecules
Larry Falvellopresentation
Lecture (M): Protein structure validation and quality assessment
Luigi Vitaglianopresentation
09.50-10.40 Lecture (S): Publication: preparing small-molecule structure reports for IUCr journals
Chiara Masserapresentation
Lecture (M): Protein structure: instructions for use
Luciana Espositopresentation
10.40-11.00 Coffee break
11.00-13.00 Tutorial (S): Publishing small-molecule structure reports
Chiara Massera, Larry Falvello
Tutorial (M): Validation and publication of macromolecular structure reports
Many tutors
   
Day 5: Monday 2 September
  Session Chair: Horst Puschmann Session Chair: Loes Kroon-Batenburg
09.00-09.50 Lecture (S): Other extension dictionaries
James Hesterpresentation
Lecture (M): PDBx and related dictionaries
John Berrisfordpresentation
09.50-10.40 Lecture (S): Magnetic structures and magnetic extension dictionary
Mois I. Aroyo
Lecture (M): Publishing biomacromolecule structures: requirements and opportunities (I)
Rita Berisiopresentation
10.40-11.00 Coffee break
11.00-12.00 Lecture (S): Other tools for submitting and using structure reports
Brian McMahonannotated presentation
Lecture (M): Publishing biomacromolecule structures: requirements and opportunities (II)
Rita Berisio
  Session Chair: Horst Puschmann
12.00-13.00 Presentations by students and discussion about the results of the tutorials
13.00-14.00 Lunch break
14.00-16.10 Three parallel tutorials
 
Cambridge Structural Database
Suzanna Ward, Eric Rogers
presentation (part 1)
presentation (part 2)
presentation (part 3)
Protein Data Bank
John Berrisford
presentation
Powder Diffraction File
Tom Blanton
16.10-16.30 Coffee break
16.30-18.30 Three parallel tutorials
 
Cambridge Structural Database
Suzanna Ward, Eric Rogers
presentation (part 4)
presentation (part 5)
Protein Data Bank
John Berrisford
Powder Diffraction File
Tom Blanton
   
Day 6: Tuesday 3 September
09.00-09.50 Lecture: Database-driven discovery with the Cambridge Structural Database
Suzanna Ward Chair: Chiara Masserapresentation
09.50-10.40 Lecture: Database-driven discovery with the Protein Data Bank
John Berrisford Chair: Rita Berisiopresentation
10.40-11.00 Coffee break
11.00-11.50 Lecture: Database-driven discovery with the Powder Diffraction File
Tom Blanton Chair: Paolo Lotti
11.50-12.40 Lecture: Challenges still to be met (with round-table and general discussion)
Horst Puschmann
12.40-13.00 AICS2019 Presentation of Awards and Closing Ceremony