Peter Keller pkeller

## aa_final_stage_aniso_stats.md

      
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              October 19, 2020 14:33
            
              
                Archiving the final anisotropic data processing statistics in mmCIF
              
          
    Archiving the final anisotropic data processing statistics in PDBx/mmCIF

In what follows, proposed new category and item names are shown with a prefix gphl.
Some of the changes suggested below are also applicable to isotropic data processing, however they have arisen from the consideration of anisotropic cases where they are particularly important.
Completeness

The mmCIF dictionary currently has one measure of completeness. For an entire data set it is _reflns.percent_possible_obs and for a resolution-defined shell it is _reflns_shell.percent_possible_obs. These items refer to data within two cut-off surfaces that are defined by low and high resolution limits, and are therefore spherical. An anisotropic treatment of the data requires the completeness to be calculated taking into account a non-spheri

  
## data_section_complex_4mu9.md

      
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              March 12, 2020 11:06
            
              
                Using the PDBx/mmCIF data Section extension to represent a complex data collection.
              
          
    Introduction

This is the full description of the proposal referred to by GitHub issue #6 in the PDBX/mmCIF working group repository on the PDBx mmCIF dictionary extension for diffraction data sets.
Below is an example of the definition of the processing of a complex data collection, based on PDB entry 4MU9. It uses (with some modifications) the proposed PDBx mmCIF dictionary extension for diffraction data sets. The image data are available from the JCSG. The data collection was a 3-wavelength MAD experiment made up of 5 sweeps. Going by the image timestamps the first two sweeps were wavelength-interleaved with a wedge size of 15° (=60 images of 0.25°). For illustrative purposes I show an interleavin