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Scaled unmerged data files: Difference between revisions
→Depositing
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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] === | ||
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>. | ||
=== | === [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=== | ||