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" <ka...@ssl.serc.iisc.in> wrote: > 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 >> refinement. >> >> R >> >> >> On 12 Apr 2013, at 17:12, Kavyashree Manjunath <ka...@ssl.serc.iisc.in> >> wrote: >> >>> 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 expected that the problem is with >>> the occupancy. (the crystal was obtained by >>> co-crystallisation method). >>> Kindly provide some suggestions. >>> >>> Thanking you >>> With Regards >>> Kavya >>> >>> >>> -- >>> This message has been scanned for viruses and >>> dangerous content by MailScanner, and is >>> believed to be clean. >>> >> >> Roberto A. Steiner >> Group Leader >> Randall Division of Cell and Molecular Biophysics >> King's College London >> roberto.stei...@kcl.ac.uk >> >> Room 3.10A >> New Hunt's House >> Guy's Campus >> SE1 1UL >> London >> >> Phone 0044 20 78488216 >> Fax 0044 20 78486435 >> >> >> >> -- >> This message has been scanned for viruses and >> dangerous content by MailScanner, and is >> believed to be clean. >> >> > > > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. >
