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

?

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

to be written

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 (scaling program written by the same author).

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.