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Scaled unmerged data files: Difference between revisions
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== Depositing == | == Depositing == | ||
A deposition to the wwPDB may include scaled unmerged data (as part of the | 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). | ||
A PDBx/mmCIF reflection data file with such data can be | |||
*generated by MX software suite (preferred way, | *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. | *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]. | ||
The prerequisite for the latter is | The prerequisite for the latter is a file with scaled unmerged data. | ||
Please remember that a full deposition of reflection data will usually contain | |||
* The data that went into the final refinement step (to provide the possibility for validation and re-refinement) | |||
* 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. | |||
* (optionally) the scaled and merged data before a final step of data selection, application of a cut-off or re-scaling. | |||
* The scaled and unmerged data discussed on this page. | |||
* (optionally) Additional reflection data that describe for example subsets of the data, different wavelengths or such. | |||
* 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? == | ||