Hi all, I apologize for being late in expressing my gratitude. Thanks to Prof. Tim and Prof. Herman, I have fixed the waters and validated the structure.
Cheers, ARKO On Wed, Mar 7, 2012 at 8:37 PM, Tim Gruene <[email protected]> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > Dear ARKO, > > you can edit the PDB file by doubling the line of the respective water, > assign the the "Alternate location indicator" (column 17) to 'A' and 'B' > (see e.g. http://www.wwpdb.org/documentation/format33/sect9.html#ATOM), > and change the coordinates from 'B' to the second peak. > > Make sure that the water is not near a symmetry axis - there are often > artefact of density near symmetry elements. > > Tim > > On 03/07/2012 02:20 PM, arka chakraborty wrote: > > Hi all, > > > > I am having a structure where there is a disordered water .I have fixed > one > > water into the density, yet there is a positive density about 1.6 ang > away. > > I want to put in another water and attribute 0.50 occupancy to each of > the > > the waters while attributing them to one water in reality. I would like > to > > know how to modify the pdb so that phenix.refine accepts it. > > > > Thanks in advance, > > > > Regards, > > > > ARKO > > > > - -- > - -- > Dr Tim Gruene > Institut fuer anorganische Chemie > Tammannstr. 4 > D-37077 Goettingen > > GPG Key ID = A46BEE1A > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.10 (GNU/Linux) > Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ > > iD8DBQFPV3nDUxlJ7aRr7hoRAhexAKDjXUiCo3NfZBOQF9CICMA+WeJ6WgCgsmyO > IVxnxkZNnSxXiIF2LNdr8AU= > =E2g7 > -----END PGP SIGNATURE----- > -- *ARKA CHAKRABORTY* *CAS in Crystallography and Biophysics* *University of Madras* *Chennai,India*
