What do you count as raw data? Rawest are the images - everything
beyond that is modellling - but archiving images is _expensive_!
Unmerged intensities are probably more manageable
Phil
On 16 Aug 2007, at 15:05, Ashley Buckle wrote:
Dear Randy
These are very valid points, and I'm so glad you've taken the
important step of initiating this. For now I'd like to respond to
one of them, as it concerns something I and colleagues in Australia
are doing:
The more information that is available, the easier it will be to
detect fabrication (because it is harder to make up more
information convincingly). For instance, if the diffraction data
are deposited, we can check for consistency with the known
properties of real macromolecular crystals, e.g. that they contain
disordered solvent and not vacuum. As Tassos Perrakis has
discovered, there are characteristic ways in which the standard
deviations depend on the intensities and the resolution. If
unmerged data are deposited, there will probably be evidence of
radiation damage, weak effects from intrinsic anomalous
scatterers, etc. Raw images are probably even harder to simulate
convincingly.
After the recent Science retractions we realised that its about
time raw data was made available. So, we have set about creating
the necessary IT and software to do this for our diffraction data,
and are encouraging Australian colleagues to do the same. We are
about a week away from launching a web-accessible repository for
our recently published (eg deposited in PDB) data, and this should
coincide with an upcoming publication describing a new structure
from our labs. The aim is that publication occurs simultaneously
with release in PDB as well as raw diffraction data on our website.
We hope to house as much of our data as possible, as well as data
from other Australian labs, but obviously the potential dataset
will be huge, so we are trying to develop, and make available
freely to the community, software tools that allow others to easily
setup their own repositories. After brief discussion with PDB the
plan is that PDB include links from coordinates/SF's to the raw
data using a simple handle that can be incorporated into a URL. We
would hope that we can convince the journals that raw data must be
made available at the time of publication, in the same way as
coordinates and structure factors. Of course, we realise that
there will be many hurdles along the way but we are convinced that
simply making the raw data available ASAP is a 'good thing'.
We are happy to share more details of our IT plans with the CCP4BB,
such that they can be improved, and look forward to hearing feedback
cheers
