On Tue, Oct 30, 2012 at 7:44 AM, Jacob Wong <jacob.j.w...@gmail.com> wrote: > Dear all, I have this (3.0 A) structure that has 8 molecules per ASU - > Phaser was able to find 7 molecules correctly, but not the last one, as > indicated by the .sol file (TFZ=5.1) below and the resultant density map. I > tried to delete the entry of the last molecule and give the truncated .sol > file for another round of MR but Phaser returned with the same solution that > has the 8th molecule misplaced. I am tempted to place the 8th molecule by > hand but before that would like to learn from you a better way of handling > it. One thing I could think of is to refine/rebuild the partial structure > with the 7 molecules so as to resolve any potential packing clashes due to > model/structure variations and then let Phaser find/position the 8th one for > me, but it appears that Phaser doesn't accept .pdb file for a "MR with > partial solution" routine? Thank you, Jacob
You can flag an input ensemble as a solution at the origin: SOLU ORIG ENSE ensemble1 So I think you need specify the rebuild/refined 7-molecule PDB file as ensemble1 with the extra keywords, then another monomer (taken from the rebuild structure, of course) as ensemble2, and search for 1 copy of ensemble2. (Working from memory here, it's been a while since I've actually run this.) -Nat
