We (JCSG) too have been depositing multiple data sets (including unmerged original index intensities for each wavelength and even for multiple crystals when one was used for phasing and another for refinement, and MAD phases and DM modified map coefficients) since 2004 without problems. These are all in separate data loops of a single structure factor file. Regards, Mitch
-----Original Message----- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Jens Kaiser Sent: Friday, April 27, 2012 11:54 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Off-topic: PDB deposition of multiple structure factor files It might be a portal issue. But the pdb staff is very helpful in getting this deposited. We deposited data of I think 4 "crystals" and 3 wavelengths with different phase sets in 2008. (The data was anisotropic, 3.5/4.2 A resolution, model building was not straight forward, so we wanted to preserve as much information as possible. If memory serves right, we have experimental fobs, anisotropy corrected fobs, a derivative and a semet dataset; if you're interested, pdb code is 3dhw, have a look at the sf-file) hth, Jens On Fri, 2012-04-27 at 20:35 +0200, Mark J van Raaij wrote: > again, it looks like this is particular to the US portal. > We submit via the European www.pdbe.org and can submit multiple datasets. > See 2XGF for an example. > Note: I think from www.rcsb.org only one file can be downloaded, but > www.pdbe.org clearly shows both. > Although you are in the US, you can use the pdbe deposition tool AUTODEP - or > the Japanese one, if you like. > > Mark J van Raaij > Laboratorio M-4 > Dpto de Estructura de Macromoleculas > Centro Nacional de Biotecnologia - CSIC > c/Darwin 3 > E-28049 Madrid, Spain > tel. (+34) 91 585 4616 > http://www.cnb.csic.es/~mjvanraaij > > > > On 27 Apr 2012, at 20:23, Florian Schmitzberger wrote: > > > Dear All, > > > > With my most recent PDBe deposition, in addition to the native data, I had > > intended to deposit the anomalous data, used for structure determination, > > and make it available for download. This turned out to be less > > straightforward than I had anticipated, because the current PDB convention > > is to only allow a single structure factor file for experimental data > > (usually the native dataset), available for download from the PDB. In my > > case, the anomalous data were concatenated with the native data into a > > single cif file (this worked and made sense, because both for both datasets > > the unit cell dimensions are virtually identical). > > > > I imagine it would be beneficial to be able to make available more than a > > single structure factor file, including the ones derived from experimental > > phasing, in the PDB, along with the final coordinates, without > > concatenating the data into a single file (which may lead to confusion to > > users when downloaded). Is this anything the PDB is already working to > > implement in the near future (perhaps via the coming PDBx format)? > > > > Best regards, > > > > Florian > > > > > > > > > > > > > > > > > > > > > > > >
