Re: [ccp4bb] Ligand occupancy refinement ~2.0Ang

2013-04-12 Thread Kavyashree Manjunath
Thank you Sir. With Regards Kavya > So there is a CCP4 GUI > > Just prepare a txt file with the relevant occupancykeywords and use it in > the GUI under 'Refmac keyword file' > > Best > R > > From my iPhone > > On 12 Apr 2013, at 19:50, "Kavyashree Manjunath" > wrote: > >> Respected Sir, >>

Re: [ccp4bb] Ligand occupancy refinement ~2.0Ang

2013-04-12 Thread Steiner, Roberto
So there is a CCP4 GUI Just prepare a txt file with the relevant occupancykeywords and use it in the GUI under 'Refmac keyword file' Best R >From my iPhone On 12 Apr 2013, at 19:50, "Kavyashree Manjunath" wrote: > Respected Sir, > > I saw this option in refmac5 - 5.6.0037, (I use > refm

Re: [ccp4bb] Ligand occupancy refinement ~2.0Ang

2013-04-12 Thread Kavyashree Manjunath
Respected Sir, I saw this option in refmac5 - 5.6.0037, (I use refmac5-5.6.0117), but is this option present in GUI? Thanking you With Regards Kavya > Dear Kavya > > What about using occupancy refinement in refmac? > link http://www2.mrc-lmb.cam.ac.uk/groups/murshudov/ follow occupancy > refinem

Re: [ccp4bb] Ligand occupancy refinement ~2.0Ang

2013-04-12 Thread Steiner, Roberto
Dear Kavya What about using occupancy refinement in refmac? link http://www2.mrc-lmb.cam.ac.uk/groups/murshudov/ follow occupancy refinement. R On 12 Apr 2013, at 17:12, Kavyashree Manjunath wrote: > Dear users, > > Is it advisable to refine the occupancy of > a ligand for a 2.0Ang data by

[ccp4bb] Ligand occupancy refinement ~2.0Ang

2013-04-12 Thread Kavyashree Manjunath
Dear users, Is it advisable to refine the occupancy of a ligand for a 2.0Ang data by approximately changing the values of occupancy based on its b-factor? After refinement, there were some negative densities appearing in some parts of the ligand, like at the centre of a pyrimidine ring, so I expec