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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. An account of the school appears in the IUCr Newsletter, Vol. 27, No.4.

Day 1: Thursday 29 August
17.00-17.30AICS2019 Opening Ceremony
17.30-18.00Opening Lecture: CODATA, FAIR and Open Science
Simon Hodson
18.00-18.40Opening Lecture: The science is in the data
Loes Kroon-Batenburg
18.40-18:50Video Message: Quality structural data in modern scientific culture
John R. Helliwellpresentation |video transcript |video link
18:50-19.30Opening Lecture: The devil is in the detail: sharing data
Brian McMahonannotated presentation

   

Day 2: Friday 30 August
09.00-09.30LAAAMP Colloquium: Introduction
Michele Zemapresentation
09.30-10.30LAAAMP Colloquium: Data collection: purpose, plan, design
James Hesterpresentation
10.30-11.00Coffee break
 Session Chair: Luigi Vitagliano
11.00-12.00Lecture: Data evaluation and interpretation (I)
Loes Kroon-Batenburgpresentation
12.00-13.00Lecture: Data evaluation and interpretation (II)
Loes Kroon-Batenburgpresentation
13.00-14.00Lunch break
 Session Chair: Serena C. Tarantino
14.00-16.10Lecture: Space-group symmetry - Understanding International Tables for Crystallography, Volume A
Mois I. Aroyopresentation
16.10-16.30Coffee break
16.30-18.30Tutorial: Crystallography Online by the Bilbao Crystallographic Server
Mois I. Aroyopresentation (part 1) presentation (part 2)
16.30-18.30Tutorial: Introduction to the ICSD
Paolo Lotti
Day 3: Saturday 31 August
 Session Chair: Larry Falvello 
09.00-09.50Lecture: The CIF dictionaries: how they work
James Hesterpresentation
09.50-10.40Lecture: The core CIF dictionary and the mmCIF dictionary
Brian McMahonannotated presentation
10.40-11.00Coffee break
11.00-13.00Tutorial (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
13.00-14.00Lunch break
14.00-16.10Tutorial (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
16.10-16.30Coffee break
16.30-18.30Tutorial (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 McMahonSession Chair: John Berrisford
09.00-09.50Lecture (S): Validation: understanding checkCIF for small molecules
Larry Falvellopresentation
Lecture (M): Protein structure validation and quality assessment
Luigi Vitaglianopresentation
09.50-10.40Lecture (S): Publication: preparing small-molecule structure reports for IUCr journals
Chiara Masserapresentation
Lecture (M): Protein structure: instructions for use
Luciana Espositopresentation
10.40-11.00Coffee break
11.00-13.00Tutorial (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 PuschmannSession Chair: Loes Kroon-Batenburg
09.00-09.50Lecture (S): Other extension dictionaries
James Hesterpresentation
Lecture (M): PDBx and related dictionaries
John Berrisfordpresentation
09.50-10.40Lecture (S): Magnetic structures and magnetic extension dictionary
Mois I. Aroyo
Lecture (M): Publishing biomacromolecule structures: requirements and opportunities (I)
Rita Berisiopresentation
10.40-11.00Coffee break
11.00-12.00Lecture (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
12.00-13.00Presentations by students and discussion about the results of the tutorials
13.00-14.00Lunch break
14.00-16.10Three 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
16.10-16.30Coffee break
16.30-18.30Three 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
09.00-09.50Lecture: Database-driven discovery with the Cambridge Structural Database
Suzanna Ward Chair: Chiara Masserapresentation
 
09.50-10.40Lecture: Database-driven discovery with the Protein Data Bank
John Berrisford Chair: Rita Berisiopresentation
 
10.40-11.00Coffee break 
11.00-11.50Lecture: Database-driven discovery with the Powder Diffraction File
Tom Blanton Chair: Paolo Lotti
 
11.50-12.40Lecture: Challenges still to be met (with round-table and general discussion)
Horst Puschmann
 
12.40-13.00AICS2019 Presentation of Awards and Closing Ceremony