Re: [ccp4bb] suggestion for structure solution of a protein with low sequence identity

2016-10-25 Thread Roger Rowlett
I'll also recommend Buccaneer. You might try using a combination of PARROT for density modification and NCS averaging followed by autobuilding with BUCCANEER using initial phases from your MR solution. You only have two copies of the protein in the ASU, so you only get a modest boost in electro

Re: [ccp4bb] suggestion for structure solution of a protein with low sequence identity

2016-10-25 Thread Dmytro Guzenko
Hi Vikram, Try Buccaneer, it works much better at such resolution than Arp/Warp. Launch it several times with different parameters (e.g. use original structure as seed/initial/nothing), then open the results together and merge the pieces that look best and have lowest b-factors. Use Buster fo

Re: [ccp4bb] suggestion for structure solution of a protein with low sequence identity

2016-10-25 Thread Eleanor Dodson
Well - it sounds hopeful but still challenging.. First suggestion - are you SURE the SG is C2221 and not C222? If your two molecules are related by a NC translation of x_tran, y_tran, 1/2 then you will get the apparent absences along the 0 0 l axis which suggest SG C 2221 but the true SG could be

Re: [ccp4bb] suggestion for structure solution of a protein with low sequence identity

2016-10-25 Thread Mark J van Raaij
Hi Vikram, lots of questions for you: - what do the images look like? Were there “contaminating” lattices? Did the spot shape look ok? Do they get worse later in the data collection, i.e. do you have radiation damage? Is the image quality regular or worse at certain angles? - how good is the dat

Re: [ccp4bb] suggestion for structure solution of a protein with low sequence identity

2016-10-25 Thread Vikram Dalal
Hi everyone, We are trying to solve a protein structure of 2.6 A. We have processed it with HKL2000. We have even tried processing with mosflm and xia2. It is in C2221 space group (checked by pointless) and data is not twinned. It has 31% identical with a search model and has 57% sequence coverage