A wonderful idea Gerard and Clemens. Sent from my iPhone
> On Mar 18, 2020, at 6:31 PM, Gerard Bricogne <g...@globalphasing.com> wrote: > > EXTERNAL EMAIL – Use caution with any links or file attachments. > > Dear colleagues, > > Perusal and some initial (re-)refinement of the various SARS-CoV-2 protease > structures in the PDB seems to indicate that that there might be potential > to improve these if refinements could be repeated after some reprocessing > and further analysis of the raw diffraction images, rather than against the > deposited merged data. This statement should in no way be construed as a > criticism of the remarkable achievements of the research groups concerned, > who have been operating under tremendous time pressure, but as an exciting > opportunity to push methods to their limits on a uniquely significant class > of structures. > > Another consideration is that the various logistical problems created by > COVID-19 may soon make it increasingly difficult to collect new diffraction > data on potential drug targets relevant to the fight against SARS-CoV-2, > underlining the importance of ensuring that the best results be obtained > from every dataset actually collected, and that the most useful conclusions > be drawn from the analysis of those datasets towards improving the quality > of subsequent data collections. > > On this basis we would like to propose that special efforts be made to grant > public access to the raw image data associated with any SARS-CoV-2 related > structure that is deposited into the PDB. This can be done by (1) archiving > these raw image data using resources such as data.sbgrid.org, zenodo.org, > proteindiffraction.org or any other cloud-based data-sharing service, and > (2) communicating the corresponding DOIs to the wwPDB centres. This idea > could be extended to datasets that investigators would like to offer to > interested methods developers or expert users at the pre-deposition stage. > > Experts making use of those raw data would be encouraged to document, in as > much detail as possible, how particular programs or workflows could be used > on those structures/datasets to obtain the best results. This would be a > kind of "virtual workshop", a particularly valuable collective activity at > the present time when several in-person workshops (e.g. RapiData) have been > cancelled and many meetings are in limbo for several months. > > The latter activity would benefit from having a centralised facility set up > for the experts to post their results and annotations: we could create such > a facility, but other, larger groups might want to consider doing so. > > > With best wishes, > > Clemens & Gerard. > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (2000 Galloping Hill Road, Kenilworth, New Jersey, USA 07033), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system. ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
