Dear all,
At present, unmerged data cannot be handled properly as part of a PDB
deposition. One reason for this is that changes to the mmCIF/PDBx data model
will be required (at the moment, hkl must be unique within the reflection
data, which is logical for merged data but precludes handling of unmerged
data). There are other (easier to resolve) issues to work out, e.g. having to
do with file naming and distribution via the wwPDB ftp archive.
The wwPDB partners are presently focusing all efforts on rolling out the new
joint deposition and annotation system. Once this system is reasonably stable
we will look into accepting/validating/distributing new kinds of data. This
concerns not only unmerged Is for X-ray but also unassigned NOE peak lists for
NMR. We will seek the advice of the corresponding wwPDB VTFs (Validation Task
Forces) to help define the data items that need to be captured, how the data
should be processed by wwPDB, and what kind(s) of validation is/are required.
--Gerard
---
Gerard J. Kleywegt, PDBe, EMBL-EBI, Hinxton, UK
ger...@ebi.ac.uk ..................... pdbe.org
Secretary: Pauline Haslam pdbe_ad...@ebi.ac.uk
On Thu, 5 Sep 2013, Raji Edayathumangalam wrote:
Hi Folks,
Sorry for the non-ccp4 post.
I am trying to determine what is the best form of unmerged reflection data
to deposit to the PDB. I have single wavelength anomalous data for my
structure and I have two flavors of scaled files from the same exact set of
diffraction images: (1) data indexed and scaled in p1, and (2) data indexed
in p222, scaled in Scalepack using the "no merge original index" option and
converted to .mtz since the unit cell in the header of the output .sca file
was missing.
The space group for the dataset is p212121.
Please could you let me know what might be the best approach.
Many thanks and cheers,
Raji
--
Raji Edayathumangalam
Instructor in Neurology, Harvard Medical School
Research Associate, Brigham and Women's Hospital
Visiting Research Scholar, Brandeis University
Best wishes,
--Gerard
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Gerard J. Kleywegt
http://xray.bmc.uu.se/gerard mailto:ger...@xray.bmc.uu.se
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Little known gastromathematical curiosity: let "z" be the
radius and "a" the thickness of a pizza. Then the volume
of that pizza is equal to pi*z*z*a !
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