Since the BUSTER release of 14th February 2019 (20190214), mmCIF files ready for deposition to the wwPDB are automatically created. In order to be aware of the latest developments for this feature, please:

The two relevant files for deposition are

  • BUSTER_model.cif: This file contains the atomic model as well as any non-standard restraint information (e.g. for a unique ligand or compound).
  • BUSTER_refln.cif: This file can contain several so-called data loops. The first one contains all the standard reflection data (observed amplitudes and their sigmas, model structure factors, figure-of-merit, Hendrickson-Lattmann coefficients, test-set flags - see also here) as well as map coefficients (mFo-DFc difference map and 2mFo-DFc map) for all observed reflections.
    • To accomodate different types of map-coefficients (isotropically filled-in 2mFo-DFc and/or anisotropically filled-in 2mFo-DFc coefficients as defined by e.g. STARANISO), additional data loops could be present with relevant information stored in each "_diffrn.details" tag to describe these.

Additionally and if you used autoPROC for data processing:

  • The relevant scaling/merging statistics for STARANISO data (staraniso_alldata-unique.mtz) are in staraniso_alldata-unique.table1.
  • For the traditional (isotropic) data (truncate-unique.mtz) these are in truncate-unique.table1.
  • Make sure to use the "all" versions of Rmerge, Rmeas (=Rrim) and Rpim and not the "within" ones!
  • Remember that completeness is a measure of the number of actually observed reflections relative to the number of reflections that are expected to be observable in principle.
    • For anisotropic (STARANISO) data only the reflections within the ellipsoid fitted to the cut-off surface (as determined by STARANISO) would ever be observable - so as a measure of the quality of the experiment (how well was it designed to record all observable reflections), the "Completeness (ellipsoidal)" is the correct value to look at.
    • The "Completeness (spherical)" assumes that all reflections within a sphere (or spherical shell) could be observed. This is true for isotropic data or for the (lower resolution) enclosed sphere of anisotropic data - but falls short for anisotropic data. However, taken together with the "Completeness (ellipsoidal)" it gives a good idea about the extent of anisotropy the data shows.
  • Be careful when using other automatic data extraction tools, since they might use a different file/source for those metrics: always check the deposited values with the values clearly presented by autoPROC output like summary.html or the PDF reports!.

This is ongoing work together with the wwPDB PDBx/mmCIF Working Group - for more details see: