Hi Eleanor, This is covered in PDB_REDO: we figure out whether the B-factors are totals or residuals. Wouter Touw has made the BDB (http://www.cmbi.ru.nl/bdb/) a databank in which all B-factors are represented as the isotropic component of the total B-factor. This is quite useful if you want to study patterns in B-factors.
Cheers, Robbie > -----Original Message----- > From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of > Eleanor Dodson > Sent: Wednesday, March 08, 2017 15:35 > To: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] Removing TLS component of B factor of deposited PDB > files to input to refmac > > Actually I think it is pretty dangerous to trust the TLS stuff in the PDB > header - > there is a muddle between B_residual and B_merged and no adequate > description in the header. > > > Unless you are planning on doing many many repeats I would re-refine > before checking the map... > > eleanor > > > On 8 March 2017 at 14:16, Eleanor Dodson <eleanor.dod...@york.ac.uk> > wrote: > > > TLSANL? > > Eleanor > > > On 8 March 2017 at 14:08, Nicholas Keep > <n.k...@mail.cryst.bbk.ac.uk> wrote: > > > It would be nice to be able to run zero cycles of refmac to get > a map etc direct from a PDB file. > > However due the PDB requiring the TLS component of B > factor to be included this does not work. > > Is there software to remove the TLS component so a zero > cycle of refmac can be run. > > Best wishes > > NIck > > > -- > Prof Nicholas H. Keep > Executive Dean of School of Science > Professor of Biomolecular Science > Crystallography, Institute for Structural and Molecular > Biology, > Department of Biological Sciences > Birkbeck, University of London, > Malet Street, > Bloomsbury > LONDON > WC1E 7HX > > email n.k...@mail.cryst.bbk.ac.uk > Telephone 020-7631-6852 (Room G54a Office) > 020-7631-6800 (Department Office) > Fax 020-7631-6803 > If you want to access me in person you have to come to the > crystallography entrance > and ring me or the department office from the internal > phone by the door > > >
