Scaled unmerged data files
Where to find scaled unmerged data?
A deposition to the wwPDB may include scaled unmerged data (as part of the Improved support for extended PDBx/mmCIF structure factor files announced in 2021). An mmCIF with such data can be
- generated by MX software suite (preferred, but currently only supported by GPhL),
- generated by 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. This page describes how to create such a file in MX programs, pipelines and GUIs.
Aimless
If you run Aimless from the command-line add option OUTPUT MTZ UNMERGED.
autoBUSTER
Scaled unmerged data is stored in scaled.mtz as well as in mmCIF file
(GPhL developers recommend to use the mmCIF file and aB_deposition_combine to prepare files for deposition).
CCP4i
It has a few tasks that scale data:
- Scale and Merge Intensities – it uses obsolete SCALA program. To write scaled unmerged data check
☑ Customize Scala processand select Outputscaled unmerged & no outliers(?). - Symmetry, Scale, Merge (Aimless) – check
☑ Customize output optionsand select MTZ Outputboth merged and unmerged. - Find Symmetry, Scale & Merge (Scala) – obsolete, use Aimless instead
CCP4i2
To store scaled unmerged data in Data reduction - AIMLESS task you need to open Important Options and check:
☑ output unmerged data as well as merged
CCP4 Cloud
?
dials.scale
?
HKL2000
?
iMosflm
iMosflm can scale data with Aimless. Scaled unmerged MTZ file is written by default since v7.4.0 (soon to be released). Older versions had option (off by default) to write data in the SCALEPACK format.
SCALA
CCP4 SCALA program got obsoleted in favor of Aimless. It has option OUTPUT UNMERGED.
XDS / XSCALE
Scaled unmerged data from XDS CORRECT and XSCALE is written in the XDS_ASCII.HKL format. The GEMMI converter can use these files directly.
xdsme
?
xia2
Scaled unmerged MTZ file is stored as DataFiles/*_scaled_unmerged.mtz.