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.

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