PDB deposition question: processed data in P6₃22, refined model in P6₃
Hello everyone, I have a question regarding PDB deposition. The processed diffraction data are in P6₃22, while the refined structure is in P6₃. During PDB deposition, the validation server reports a completeness of only ~51% which appears to result from the difference in symmetry between the processed data and the refined model. Would it be acceptable to deposit the structure in this situation, or should the diffraction data be reprocessed in P6₃ and refined again before deposition? Thank you very much for your advice! Best, Betul
Hello Betul,
The data and structure should have the same space group. I'm not sure if the PDB would allow deposition if the two didn't match.
I would spend a little time to figure out which space group your data are in- clearly there seems to be some ambiguity and then re-refine the model in the appropriate space group.
Best of luck, Tom
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Tom Peat