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1,158 bytes added ,  12:33, 23 April 2021
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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.
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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? ==
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===Aimless===
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===[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>.
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=== autoPROC ===
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=== [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).
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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.
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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>.
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=== StarANISO ===
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=== [https://staraniso.globalphasing.org STARANISO] ===
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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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