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Thanks Wayne (and Tim)! I had the same thought over the weekend, that the two chains would need to be part of the same Mol System for everything to work as expected, but it's nice to have confirmation. I just followed the recipe in the last paragraph, and it worked like a charm - and probably saved me a couple of hours of poking around trying to figure out the right way to do it. I've also deleted the original MS2:B after the copy, and things now show up as I'd expect in Structure:Make Distance Restraints. It would be nice for the documentation to be clearer on this (i.e. beat the user over the head). In my mind, a protein and a ligand, being two different molecules, make up two separate Mol Systems, contrary to the data model. Cheers, Andrew On 4/23/11 6:36 PM, "Wayne Boucher" <[log in to unmask]> wrote: >Hello, > >Tim says: > >Really a single molecular system should be used for both components of >the >complex. The whole idea behind a molecular system is to represent a >complex or sample. Hence the residue ranges are configured for each >molecular system separately and you only get mixing of chains within a >system (by the data model definition), so the GUI reflects this. > >The initial problem was probably the molecular setup, where Analysis >should probably be clearer about the role of the mol systems vs chains >(improving in v3). > >Here, the solution is to move chain B to MS1. Do this via Molecules: >Molecules|Chains - Select "Mol System for new chain" as MS1 and the >"Template for new chain" as the peptide. Once the new chain B is made >Assignment:Copy Assignments|Between Molecule Chains, going from MS2:B to >MS1:B. > >Wayne > >On Wed, 20 Apr 2011, Fowler, Andrew wrote: > >> I've searched the archives and this was sort of asked about a year ago, >>but I >> didn't see any resolutionŠ >> >> I'm at the point where I'm trying to make distance restraints in >>preparation for >> structure calculations, probably using Aria. I have a protein/peptide >>complex >> where the protein is in MS1/chain A (13C/15N labeled) and the peptide >>is in >> MS2/chain B (unlabeled). >> >> in M:Structure:Make Distance Restraints:Residue Ranges, the only option >>that's >> available to me in the Chain column is A, regardless of the peak list >>I've >> selected. Depending on the particular spectrum/peak list, some >>dimensions should >> be B or A+B. I've tried adding a residue range, but that doesn't help. >>In >> M:Experiment:Experiments, the corresponding NOESY spectra are defined >>to apply >> to both MS1 and MS2, with intramolecular experiments assigned >>appropriately. >> >> Only somewhat related, does anyone have any suggestions for adding >>calcium ions >> and defining how they're "connected" to the protein? I suppose I can >>always do >> this later in my calculations after I have a rough structure. >> >> -- >> Dr. Andrew Fowler | University of Iowa >> Associate Director | B291 Carver Biomedical Research >>Building >> Medical NMR Facility | Iowa City, IA 52242 >> 319-384-2937 (office) | 319-335-7273 (fax) >> [log in to unmask] >> >> >> >>_________________________________________________________________________ >>______________ >> Notice: This UI Health Care e-mail (including attachments) is covered >>by the >> Electronic Communications Privacy Act, 18 U.S.C. 2510-2521, is >>confidential and >> may be legally privileged. If you are not the intended recipient, you >>are >> hereby notified that any retention, dissemination, distribution, or >>copying of >> this communication is strictly prohibited. Please reply to the sender >>that you >> have received the message in error, then delete it. Thank you. >> >> >>_________________________________________________________________________ >>______________ >> ________________________________ Notice: This UI Health Care e-mail (including attachments) is covered by the Electronic Communications Privacy Act, 18 U.S.C. 2510-2521, is confidential and may be legally privileged. If you are not the intended recipient, you are hereby notified that any retention, dissemination, distribution, or copying of this communication is strictly prohibited. Please reply to the sender that you have received the message in error, then delete it. Thank you. ________________________________