Happy new year everybody,<br><br>I had quite a bit of difficulty with a SAD dataset which also showed Sulphur. Previously I had tried SHELEX to find sites, MLPHARE to refine, AddSOLVE to find more , and both SOLVE and PHASER to solve but it did not get to a point where I could do manual building. Autosol worked beautifully, the input files were scalepack merged data,
ha.pdb (from addsolve step), and the sequence. PHASER to solve and TEXTAL & RESOLVE with through build option.<br><br>This actually leave me with some confusions / questions:<br><br>1. When I compare the other "solutions", they look like the right one, just not good enough. Where exactly is the autosol making a difference? Is it the ability of of TEXTAL to build something more meaningful when the solution is not good or number of iterations?
<br><br>2. How does PHASER know the different anomalous atoms? Does is use a different scaling factor for SE and S?<br><br>3. I see that phenix.refine has been used in the internal runs, I have used phenix.refine earlier. But after playing with the side chains in Coot, when I tried to use the modified pdb file and
resolve.mtz, it complained about the good old Free_R flag. However, it ran directly in Refmac. Is it a known problem or maybe I did something stupid? I could do a dry run and change the read mtz and not cns if that would solve the problem.
<br><br>4. Lastly, is it possible to use multiple processors to run the job?<br><br>Best regards, Partha<br><br><br><br clear="all"><br>-- <br>MRC National Institute for Medical Research<br>Division of Molecular Structure
<br>The Ridgeway, NW7 1AA, UK<br>Email: <a href="mailto:pchakra@nimr.mrc.ac.uk" target="_blank">
pchakra@nimr.mrc.ac.uk</a><br>Phone: + 44 208 816 2515