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1,266 bytes added ,  11:33, 23 April 2021
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== Depositing ==
 
== Depositing ==
A deposition to the wwPDB may include scaled unmerged data (as part of the
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A deposition to the wwPDB may not only include merged reflection data (i.e. the typical input to the refinement program), but also scaled unmerged data (as part of the
 
[https://www.wwpdb.org/news/news?year=2021#60638da1931d5660393084c3 Improved support for extended PDBx/mmCIF structure factor files]
 
[https://www.wwpdb.org/news/news?year=2021#60638da1931d5660393084c3 Improved support for extended PDBx/mmCIF structure factor files]
 
announced in 2021).
 
announced in 2021).
An mmCIF with such data can be
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A PDBx/mmCIF reflection data file with such data can be
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*generated by MX software suite (preferred way, currently supported only by GPhL),
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*generated by a MX software suite directly (which is often the preferred way, since it will typically also contain the data quality metrics describing the data) - see e.g. [https://www.globalphasing.com/autoproc/ autoPROC] from [https://www.globalphasnig.com/ Global Phasing],
*generated by [https://project-gemmi.github.io/wasm/mxdepo.html this web app] or the equivalent command-line program, both developed as part of project GEMMI.
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*generated by [https://project-gemmi.github.io/wasm/mxdepo.html this web app] or the equivalent command-line program, both developed as part of project [https://github.com/project-gemmi/gemmi GEMMI].
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The prerequisite for the latter is having around a file with scaled unmerged data.
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The prerequisite for the latter is a file with scaled unmerged data.
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Please remember that a full deposition of reflection data will usually contain
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* The data that went into the final refinement step (to provide the possibility for validation and re-refinement)
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* The output of the refinement program - including map coefficients for the 2mFo-DFc (electron) density map and the mFo-DFc difference density map. This will allow a user to compute the maps exactly as seen by the depositor, i.e. those maps any original model interpretation were based upon.
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* (optionally) the scaled and merged data before a final step of data selection, application of a cut-off or re-scaling.
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* The scaled and unmerged data discussed on this page.
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* (optionally) Additional reflection data that describe for example subsets of the data, different wavelengths or such.
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* A set of data quality metrics for each of those separate reflection datablocks (R-values, completeness, redundancy, CC1/2, mean I/sig(I) etc).
    
== Where to find scaled unmerged data? ==
 
== Where to find scaled unmerged data? ==
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