Conference Agenda

Session Overview
Session
SMS-2: Exemplary practice in chemical, biological and materials database archiving
Time:
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.

 


Introduction
Presentations
2:45pm - 2:50pm
ID: 1836 / SMS-2: 1
Introduction
Oral/poster

Introduction to session

Suzanna Ward, Genji Kurisu



2:50pm - 3:20pm
ID: 1341 / SMS-2: 2
Special Sessions
Invited lecture to session
Special sessions: Exemplary practice in chemical, biological and materials database archiving
Keywords: data, community, standards, FAIR, CSD

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
ID: 1629 / SMS-2: 3
All topics
Invited lecture to session
Special sessions: Exemplary practice in chemical, biological and materials database archiving
Keywords: Protein Data Bank, Macromolecular Structure, Open Access

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
ID: 1332 / SMS-2: 4
Special Sessions
Invited lecture to session
Special sessions: Exemplary practice in chemical, biological and materials database archiving
Keywords: data curation; crystal structures; databases; inorganic chemistry; metalorganic chemistry

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
ID: 1314 / SMS-2: 5
Special Sessions
Invited lecture to session
Special sessions: Exemplary practice in chemical, biological and materials database archiving
Keywords: database, raw data, PXRD, powder diffraction

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
ID: 1637 / SMS-2: 6
Special Sessions
Oral/poster
Special sessions: Exemplary practice in chemical, biological and materials database archiving
Keywords: Protein Data Bank; Cambridge Structural Database; worldwide PDB

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