These statistics serve as an example how to use gemmi-grep (one of the utilities provided by the project gemmi) to quickly extract data from mmCIF files.

The data of interest is extracted from a local copy of the PDB archive (mmCIF coordinate files) to a file grep.out:

$ ./extract.sh --auto

This script uses gemmi-grep to extract metadata to a file grep.out. Reading all the archive (69GB of compressed files) takes about 30min. The output is redirected to a file (grep.out) that is then used to prepare JSON files used in our web pages.

Filter-able statistics

./process.py >data.json makes a concise JSON file that includes only:

• entries deposited since 2008 (aribitrary cut-off),
• obtained using X-ray crystallography,
• in case of group depositions (PDB has now only a dozen of such groups) we take one entry from each group.

The web app itself is contained in a single file (index.html). It depends on three external libraries: dc.js, d3.js and crossfilter.

Here is an interactive demo (each plot can be used as a filter):

https://project-gemmi.github.io/pdb-stats/

Synchrotron work patterns

./coldates.py prepares json files for calendar.html, see extract.sh.

https://project-gemmi.github.io/pdb-stats/calendar.html

Residue statistics

$ curl -O ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
$ ./resistat.py $PDB_DIR/structures/divided/mmCIF > residues.json
$ # update file_count and date in residues.html (take file_count from json)

https://project-gemmi.github.io/pdb-stats/residues.html

Tag statistics

File entries.idx is used to sort entries from the most recent ones, so that the example PDB ID in tooltip is the newest entry with given tag.

$ curl -O https://files.wwpdb.org/pub/pdb/derived_data/index/entries.idx
$ gemmi tags --full components.cif.gz > ccd-tags.tsv
$ gemmi tags --full --entries-idx=entries.idx $PDB_DIR/structures/divided/mmCIF > mmcif-tags.tsv
$ gemmi tags --full --entries-idx=entries.idx --sf $PDB_DIR/structures/divided/structure_factors > sf-tags.tsv
$ sed -i s"/ on 20..-..-../ on $(date -Idate)/" tags.html

https://project-gemmi.github.io/pdb-stats/tags.html

Similarly, for the COD:

$ gemmi tags --full path/to/cod/cif/ > cod-cif-tags.tsv
$ gemmi tags --full --glob='*.hkl' path/to/cod/hkl/ > cod-hkl-tags.tsv
$ sed -i s"/ on 20..-..-../ on $(date -Idate)/" cod-tags.html

https://project-gemmi.github.io/pdb-stats/cod-tags.html