The STARANISO Server
Anisotropy of the Diffraction Limit
"As a general rule when a deposition comes in where there has been additional processing of the structure factors we ask for either: the raw images to be deposited and the DOI provided to us or the structure factors prior to the additional processing to be added as a second datablock in the MTZ/mmCIF file.  This is to ensure that users have access to the data prior to the additional processing.  Currently STARANISO falls into this additional processing category, partly as it is new, but as techniques become used more widely we do review this and change our practice."
Alternatively, if structure factor amplitudes were used in the final refinement, then mmCIF file #1 should contain the exact amplitudes and standard deviations used as input to that refinement, whether STARANISO or other software (e.g. XDSCONV or CTRUNCATE) was used in the I-to-F conversion step.  The reason for including these data is so that the validation step in the deposition process can test whether the final results can be reproduced from that input.  It will also allow re-refinement using programs such as PDB_REDO.
In addition, we strongly recommend that the map coefficients output by the final refinement should also be included in mmCIF file #1.  We think it is important that subsequent users of the deposited data should be able to reproduce exactly any published electron-density maps, in order to verify the authors' claims against their very own maps: this requires that the exact same map coefficients be deposited.
NOTE: some refinement programs may mirror the input intensities/amplitudes in the output, so in those cases it is sufficient to take both the intensities/amplitudes and the map coefficients from their output file.  However beware that some programs (e.g. currently Refmac) write a modified version of the input data into their output file; in such a case it is essential to combine (e.g. using the MTZUTILS program in the case of MTZ files) the intensities/amplitudes and standard deviations from the refinement input file with the map coefficients from the output file, before conversion to an mmCIF file.
This is in fact the required merged data input to the STARANISO server.  Note particularly that it is a requirement of the server that no diffraction cut-off of any kind be applied to the merged data before submission to the server, and we think this should also apply to PDB deposition, since such a cut-off surely falls into the category of "additional processing", and therefore requires that the data prior to such processing be deposited.