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Hi Aleks, sorry for responding so late, I didn't spot your reply right away as it didn't appear in the original discussion thread. > Out of curiosity, why would you like to create 4 deposition entries? Could one deposition entry contain all molecular systems? It's two different (very similar) proteins with two different ligands each, and the last time I tried to put them all in one BMRB entry they pulled it apart afterwards. I can see why this makes sense. > As a suboptimal workaround for now, you may consider replicating your entire project 4 times, a This is how I did it in the end! Thank you, Martin > > On 26/03/2015 00:08, CCPNMR automatic digest system wrote: >> There are 4 messages totaling 535 lines in this issue. >> >> Topics of the day: >> >> 1. ECI interface: NMR-STAR export failure (4) >> >> ---------------------------------------------------------------------- >> >> Date: Wed, 25 Mar 2015 10:54:34 +0100 >> From: Martin Ballaschk <[log in to unmask]> >> Subject: ECI interface: NMR-STAR export failure >> >> Hi, >> >> I tried to export NMR-STAR files via the ECI interface and failed miserably so far. In my project, there are four different molecular systems, with shift lists and chains neatly organized and properly attributed to their appropriate ECI deposition entries. The problem: the "Export as NMR-STAR 3.1" function only exports one of the four deposition entries, not the current one. Seems like a bug to me. >> >> Reproducible in CcpNmr Analysis 2.4.1 in the following way: >> >> * Have a project with more than one molecular systems, with >> different molecular chains / sequences, shift lists in it, >> * got o "Structure" > "ECI: Database Deposition", >> * press "Add New Deposition Entry" (green button bottom-left corner), >> * organize your different molecular systems / shift lists in >> different "Deposition Entries", >> * press "Export as "NMR-STAR 3.1" for each "Deposition Entry", >> * look into the .str files and find that ECI exported the same >> file with the same contents, regardless of the selected "Deposition Entry". >> For me, it exported the third entry over and over. I can't tell if this is >> the first entry I entered, it seems like ECI sorts them alphabetically. >> >> I'd like to know if there is any way to circumvent the interface and have another way to export the deposition entries. >> >> I also noticed that ECI ignores custom sequence numbering; e.g. if your sequence starts at -10 (what you would enter in Molecules > Start Seq Number). There is actually a identifier for that in the STAR file: _Entity_comp_index.Auth_seq_ID. I would be nice if the exporter would take that into account. >> >> Cheers, >> Martin >> >> ------------------------------ >> >> Date: Wed, 25 Mar 2015 11:46:24 +0000 >> From: Brian Smith <[log in to unmask]> >> Subject: Re: ECI interface: NMR-STAR export failure >> >> I agree that it would be really nice if ECI was given a bit of maintenance. However, If you're depositing via autodep at pdbe, they accept the whole project rather than the STAR and then do a pretty good job of sorting out any problems for you. It's worth noting that even BMRB seem to reset the Auth_seq_ID unless you request that they set it as you specify. >> >> Dr. Brian O. Smith --------------------------- Brian Smith at glasgow ac uk >> Institute of Molecular, Cell and Systems Biology & School of Life Sciences, >> College of Medical, Veterinary & Life Sciences, >> Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK. >> Tel: 0141 330 5167/6459/3089 >> ---------------------------------------------------------------------- >> The University of Glasgow, charity number SC004401 >> >> ________________________________________ >> From: CcpNmr software mailing list [[log in to unmask]] on behalf of Martin Ballaschk [[log in to unmask]] >> Sent: 25 March 2015 09:54 >> To: [log in to unmask] >> Subject: ECI interface: NMR-STAR export failure >> >> Hi, >> >> I tried to export NMR-STAR files via the ECI interface and failed miserably so far. In my project, there are four different molecular systems, with shift lists and chains neatly organized and properly attributed to their appropriate ECI deposition entries. The problem: the "Export as NMR-STAR 3.1" function only exports one of the four deposition entries, not the current one. Seems like a bug to me. >> >> Reproducible in CcpNmr Analysis 2.4.1 in the following way: >> >> * Have a project with more than one molecular systems, with >> different molecular chains / sequences, shift lists in it, >> * got o "Structure" > "ECI: Database Deposition", >> * press "Add New Deposition Entry" (green button bottom-left corner), >> * organize your different molecular systems / shift lists in >> different "Deposition Entries", >> * press "Export as "NMR-STAR 3.1" for each "Deposition Entry", >> * look into the .str files and find that ECI exported the same >> file with the same contents, regardless of the selected "Deposition Entry". >> For me, it exported the third entry over and over. I can't tell if this is >> the first entry I entered, it seems like ECI sorts them alphabetically. >> >> I'd like to know if there is any way to circumvent the interface and have another way to export the deposition entries. >> >> I also noticed that ECI ignores custom sequence numbering; e.g. if your sequence starts at -10 (what you would enter in Molecules > Start Seq Number). There is actually a identifier for that in the STAR file: _Entity_comp_index.Auth_seq_ID. I would be nice if the exporter would take that into account. >> >> Cheers, >> Martin >> >> >> ------------------------------ >> >> Date: Wed, 25 Mar 2015 12:52:06 +0100 >> From: Martin Ballaschk <[log in to unmask]> >> Subject: Re: ECI interface: NMR-STAR export failure >> >> Hi Brian, >> >>> On 25.03.2015, at 12:46, Brian Smith <[log in to unmask]> wrote: >>> >>> However, If you're depositing via autodep at pdbe, they accept the whole project rather than the STAR and then do a pretty good job of sorting out any problems for you. >> >> Thanks for pointing me to this, I will look into it. I just assumed that I have to use the ADIT-NMR tool for deposition into the BMRB … >> >> Cheers, >> Martin >> >> ------------------------------ >> >> Date: Wed, 25 Mar 2015 14:22:56 +0100 >> From: Martin Ballaschk <[log in to unmask]> >> Subject: Re: ECI interface: NMR-STAR export failure >> >> >>> On 25.03.2015, at 12:46, Brian Smith <[log in to unmask]> wrote: >>> >>> depositing via autodep at pdbe >> >> I get the feeling that the PDBe wants a coordinate file and uploading a structure is mandatory. I don't have a structure, I just want to deposit chemical shift and relaxation data. Is there any way out of this? >> >> Cheers, >> Martin >> >> ------------------------------ >> >> End of CCPNMR Digest - 19 Mar 2015 to 25 Mar 2015 (#2015-38) >> ************************************************************ >> -- Martin Ballaschk AG Schmieder Leibniz-Institut für Molekulare Pharmakologie Robert-Rössle-Str. 10 13125 Berlin [log in to unmask] Tel.: +49-30-94793-234 A 1.26