Dear Gergely, > > Thank you for these examples! It is reassuring to see that multiple > crystallographic models do not break validation for example. I assume only > the validation of the first model and first reflection file is shown. I can > imagine that it is still a substantial change and may require an extended > description to make such depositions fully functional. I will ask the PDB, > but this made me optimistic. It would be easy to implement Tim's method if it > works for deposition.
I think it won't work. (1) One entry can contain an ensemble of many models. 4PTH has 250 models and each atom has occupancy 0.004. It's similar to alternative locations, but taken to extremes. (2) One entry can contain a single model and multiple datasets. 5RKZ has 1500+ datasets from crystals soaked with different compounds. You can concatenate reflection mmCIF files, but only the first block is used for validation. I suppose all the models were similar, so one can obtain them by refining the single deposited model to each dataset. I don't think you can meaningfully deposit multiple datasets with corresponding models in a single entry. (2) is probably the closest to what you want. Best wishes, Marcin ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
