What a great idea? Have you approached the depositors? Eleanor On Wed, 18 Mar 2020 at 22:31, Gerard Bricogne <g...@globalphasing.com> wrote:
> 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 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
