Re: [ccp4bb] Compounded problems for molecular replacement

2012-10-27 Thread Eleanor Dodson
You don't say whether you have any indication of non cryst translation or likely dimer NC axes? The self rotation can help sometimes to select likely pairings - for instance if one (or both) domain(s) is forming a dimer. Eleanor On 26 Oct 2012, at 13:43, Bosch, Juergen wrote: > We had rece

Re: [ccp4bb] Compounded problems for molecular replacement

2012-10-26 Thread Phil Jeffrey
Hello Jose, Depending on what data integration program you used, trying XDS may help you out a little with spot overlap. Example #3 in my rather out-of-date page: http://xray0.princeton.edu/~phil/Facility/Guides/MolecularReplacement.html illustrates how you could find 8 domains, especially if

Re: [ccp4bb] Compounded problems for molecular replacement

2012-10-26 Thread Roger Rowlett
I had a similar issue (8 chains in a large ASU, 2.4 A resolution, 29% homology, possibly--and ultimately confirmed--twinned data). Here is how I solved my structure (not pretty!): 1. Phaser was used to find an initial placement for the chains using (what turned out to be) the twin maps. This

Re: [ccp4bb] Compounded problems for molecular replacement

2012-10-26 Thread Bosch, Juergen
We had recently a similar case. Indexed in P2x2x2x but truly was P21 with variable amount of twin fraction depending on the dataset & beamline between 9% and 40%. We were able to solve it using phenix.ensembler using all available known structures plus our various homology models. We still have n

[ccp4bb] Compounded problems for molecular replacement

2012-10-26 Thread Seijo, Jose A. Cuesta
Hi all, I am dealing with a molecular replacement problem for a 60KDa protein composed of 2 rigid domains joined by a flexible linker which can move relative to each other. Sequence identity for my best model is 46% evenly spread, so in principle this should be a tractable problem. Then the