Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 12:50:19am CET

Session Overview
SMS-2: Exemplary practice in chemical, biological and materials database archiving
Monday, 16/Aug/2021:
2:45pm - 5:10pm

Session Chair: Suzanna Ward
Session Chair: Genji Kurisu
Location: 221-2

60 2nd floor

Invited: Ian Bruno (UK), Stephen Burley (USA)

Session Abstract

Crystallographic databases have a long and distinguished history. The Cambridge Structural Database (CSD) has been in operation for more than 50 years and is reaching its millionth published crystal structure entry. The Protein Data Bank was founded in 1971 and has around 150,000 entries, mainly derived from X-ray crystallography but also from NMR, cryoEM and neutron crystallography and integrative methods. The validation of entries is a major effort, and one that could act as an exemplar for other scientific fields. The science educational use of the entries is absolutely gargantuan. The impact on science and medicine based industries is huge. The microsymposium will explore best practice in archiving and the development of tools for optimal dissemination of the data curated by the database organisations. The modern challenge for databases also includes handling of results from scattering, diffraction, spectroscopies and microscopies, once again from the full spectrum of samples such as crystals, powders, fibres, nanostructured and amorphous materials or solutions. Also in recognition of the growing interest and indeed importance given to raw data, both the CSD and PDB now invite the author/depositor to include DOIs registered for raw diffraction data images and associated metadata.


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2:45pm - 2:50pm

Introduction to session

Suzanna Ward, Genji Kurisu

2:50pm - 3:20pm

CSD One Million: Reasons why the crystallographic community is exemplary

Ian Bruno, Natalie Johnson, Matthew Lightfoot, Suzanna Ward

The Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

3:20pm - 3:50pm

RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D

Stephen K. Burley

Rutgers, The State University of New Jersey, Piscataway, United States of America

3:50pm - 4:15pm

Behind the scenes - data processing and quality assurance for the ICSD

Annett Steudel, Stephan Rühl

FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur, Eggenstein-Leopoldshafen, Germany

4:15pm - 4:40pm

The Full Plate: Benefits of simulated and raw data digital patterns in the Powder Diffraction FileTM

Stacy Gates-Rector, Thomas Blanton, Vesna Bosnic, Soorya Kabekkodu, Justin Blanton

International Centre for Diffraction Data, Newtown Square, United States of America

4:40pm - 5:05pm

Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB

Genji Kurisu

Osaka University, Osaka, Japan

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