Scaled unmerged data files: Difference between revisions

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The prerequisite for the latter is a file with scaled unmerged data.
The prerequisite for the latter is a file with scaled unmerged data.


Please remember that a full deposition of reflection data will usually contain
Please remember that a full deposition of reflection data will usually contain
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== Where to find scaled unmerged data? ==
== Where to find scaled unmerged data? ==


===Aimless===
===[http://legacy.ccp4.ac.uk/html/aimless.html Aimless]===
If you run Aimless from the command-line add option <code>OUTPUT MTZ UNMERGED</code>.
If you run Aimless from the command-line add option <code>OUTPUT MTZ UNMERGED</code>.


=== autoPROC ===
=== [https://www.globalphasing.com/autoproc/ autoPROC] ===
Scaled unmerged data is stored in <code>scaled.mtz</code> as well as in mmCIF file (GPhL developers recommend to use the mmCIF file and <code>aB_deposition_combine</code> to prepare files for deposition).
Individual scaled unmerged data is stored in <code>*unmerged.mtz</code>. However, full deposition-ready PDBx/mmCIF files are already generated (including multiple datablocks with merged and unmerged data) - including the full set of data quality metrics: <code>Data_1_autoPROC_STARANISO_all.cif</code> (for the anisotropic/STARANISO analysed data) and <code>Data_2_autoPROC_TRUNCATE_all.cif</code> (for the traditional/isotropic data). These can be used as-is for deposition and no subsequent format conversion from MTZ is required. Furthermore, no additional extraction of data quality metrics should be necessary. If [https://www.globalphasing.com/buster/ BUSTER] was used for structure refinement, the <code>aB_deposition_combine</code> tool can be used to combine the reflection mmCIF file from refinement with this one from data processind - and transfer the correct set of data quality metrics into the model mmCIF file.
 
See also [https://www.globalphasing.com/buster/wiki/index.cgi?DepositionMmCif here] for more details.


===CCP4i===
===CCP4i===
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CCP4 SCALA program got obsoleted in favor of Aimless. It has option <code>OUTPUT UNMERGED</code>.
CCP4 SCALA program got obsoleted in favor of Aimless. It has option <code>OUTPUT UNMERGED</code>.


=== StarANISO ===
=== [https://staraniso.globalphasing.org STARANISO] ===
?
See [https://staraniso.globalphasing.org/deposition_about.html here] for up-to-date details regarding deposition and mmCIF files generated already on the [https://staraniso.globalphasing.org STARANISO server].


===XDS / XSCALE===
===XDS / XSCALE===
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