Hi Clemens, I was aware of these possibilities with autoprocess and buster combination but this is a very neat and useful explanation, many thanks.
The case I’m dealing most often these days with our users is when the raw data are from staraniso (ie mmcif available) and the refined mtz is from phenix.refine (mtz). I usually use the mtz from staraniso rather than the mmcif file to combine it with the mtz from phenix.refine using CAD, and then I submit the result to PDB. But I would like to know if there is a better or more correct way to go around this. Many thanks, D > On 17 Jan 2022, at 09:07, Clemens Vonrhein <vonrh...@globalphasing.com> wrote: > > Dear Dom, > >> On Fri, Jan 14, 2022 at 10:56:32PM +0000, Dom Bellini wrote: >> Thanks for your inputs. I wonder why the PDB doesn’t allow to submit >> two separate mtz files, > > Ideally, these would actually be mmCIF files since MTZ files (1) can not hold > all meta data a PDBx/mmCIF compatible file could potentially carry and (2) it > will require a conversion after upload. Of course, if your > processing/refinement > software doesn't produce mmCIF files you are limited to that format and the > online tool Marcin mentioned is probably the best way to go. > >> one from data processing and one from refinement with map >> coefficients. > > If your processing and refinement package produces mmCIF files directly, it > would be best to take them as-is into deposition. > > As an example, the combination autoPROC [1] and BUSTER [2] allows for this > [3]: > taking the mmCIF file from data processing (including scaled merged and > unmerged > data with enriched meta data and full data quality metrics) plus the mmCIF > file > from refinement (including map coefficients in various forms) and combining > them > via the aB_deposition_combine command (which takes care of alternative > indexing, > test-set flags etc, since it might not be just a case of concatenating ASCII > mmCIF files together). This should work in creating a full reflection mmCIF > with > all relevant types of reflection data. > > There are probably similar systems in place to achieve something very similar > in > other packages. > > Cheers > > Clemens > > [1] https://www.globalphasing.com/autoproc > [2] https://www.globalphasing.com/buster > [3] https://www.globalphasing.com/buster/wiki/index.cgi?DepositionMmCif ######################################################################## 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/
