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Scaled unmerged data files: Difference between revisions
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= | == Depositing == | ||
A deposition to the wwPDB may include scaled unmerged data (as part of the | A deposition to the wwPDB may include 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] | ||
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An mmCIF with such data can be | An mmCIF with such data can be | ||
*generated by MX software suite (preferred, | *generated by MX software suite (preferred way, currently supported only by GPhL), | ||
*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 GEMMI. | ||
The prerequisite for the latter is having around a file with scaled unmerged data. | The prerequisite for the latter is having around a file with scaled unmerged data. | ||
== Where to find scaled unmerged data? == | |||
===Aimless=== | ===Aimless=== | ||
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===CCP4i=== | ===CCP4i=== | ||
i1 has a few tasks that scale data: | |||
* Scale and Merge Intensities – it uses obsolete SCALA program. To write scaled unmerged data check <code>☑ Customize Scala process</code> and select Output <code>scaled unmerged & no outliers</code> (?). | * Scale and Merge Intensities – it uses obsolete SCALA program. To write scaled unmerged data check <code>☑ Customize Scala process</code> and select Output <code>scaled unmerged & no outliers</code> (?). | ||
* Symmetry, Scale, Merge (Aimless) – check <code>☑ Customize output options</code> and select MTZ Output <code>both merged and unmerged</code>. | * Symmetry, Scale, Merge (Aimless) – check <code>☑ Customize output options</code> and select MTZ Output <code>both merged and unmerged</code>. | ||
* Find Symmetry, Scale & Merge (Scala) – obsolete, use Aimless instead | * Find Symmetry, Scale & Merge (Scala) – obsolete, use Aimless instead. | ||
===CCP4i2=== | ===CCP4i2=== | ||