Supplementary Data

3.0 Externally deposited data

Novel macromolecular structures and newly reported nucleic acid or protein sequences and microarray data must be deposited with the appropriate database. Articles will not be published until the relevant accession number has been provided. These codes should be quoted both in the experimental section of the manuscript and in the abstract (or article header information) so that abstracting services will access them. Microarray data should be MAIME compliant.

For X-ray structures, atomic coordinates and structure factor data are required. For NMR structures, data should include all resonance assignments and restraints used in structure determination (NOEs, spin-spin coupling constants, amide exchange rates, etc.) as well as atomic coordinates derived for both an individual/average structure and an acceptable family of structures.

Sufficient information must be supplied to satisfy referees of the validity of the conclusions drawn. For X-ray structures, PDB header information (i.e. Rmerge, completeness, multiplicity and I/sigmaI (both overall and in the outer resolution shell) for data, and Rcryst, Rfree and the bond and angle deviations for coordinates), a Ramachandran plot and preferably real space R-factor must be supplied. For NMR structures equivalent data (number of restraints (NOEs and J-couplings), RMS restraint deviation etc.) plus resonance assignments in the case of NMR structures must be supplied. All the above data should be included in as summary data tables in the manuscript, or as ESI.

Reference may also be made to data deposited with PubChem. Suitable links should be provided as footnotes to the text of the article.