Links added to raw experimental data at PDBe

Experimental raw data available for all PDB techniques
12 August 2019

The model file in the PDB is the culmination of much hard work and interpretation of raw experimental data. The OneDep deposition system enables depositors to provide the location of raw datasets as a 'digital object identifier' (doi), within their mmCIF file in the PDB archive and this DOI is now directly linked from an entry page at PDBe.

Previously, we had provided links to raw data archives where the archives themselves had provided the PDB entry mapping, however this change allows us to further expand the number of raw experimental data links available from PDB entries. Where the raw data are available, the link is found on the right hand side of the entry page.

Experimental raw data component from PDB entry 5o8b

The experimental raw data component as shown on the 5o8b PDBe entry page.

Alongside the PDB coordinate file, depositors of PDB data are also required to provide additional experimental data files required for validation of the structure, for example structure factor files for X-ray crystallography and chemical shift files for NMR. However these files are still a processed form of the experimental data - to fully replicate the process of structure solution for a PDB entry, users must have access to the raw experimental data.

Making raw data more readily accessible is consistent with guidelines provided by IUCr's Diffraction Data Deposition Working Group (DDDWG) in order to ensure that availability of diffraction data follows the FAIR principles (Findable, Accessible, Interoperable and Reusable).