Scaled unmerged data files: Difference between revisions

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=Where to find scaled unmerged data?=
== 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, but currently only supported by GPhL),
*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.
This page describes how to create such a file in MX programs, pipelines and GUIs.
 
== Where to find scaled unmerged data? ==


===Aimless===
===Aimless===
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===CCP4i===
===CCP4i===
It has a few tasks that scale data:
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===
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