Hi Eleanor,

The blocks are reliably recorded in PDB entries but in some cases the 
renumbering of residues was not pushed through to TLS groups. Certain 
selections cannot be captured in the PDB format, for instance the split in main 
chain and side chain that Refmac allows. Fortunately that feature is hardly 
used.
Parsing TLS records is not straightforward, particularly the sets from Buster 
suffered a lot from inconsistent manual editing in the early days of TLS 
refinement. PDB-REDO's extractor does a decent job in getting selections and 
changing those into Refmac format, but there are definitely cases that it 
cannot do. We also have a tool that does this for mmCIF files which is not 
written by me and (therefore) much more sophisticated in handling more 
complicated cases. 

Cheers,
Robbie

> -----Original Message-----
> From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of Eleanor
> Dodson
> Sent: Tuesday, November 19, 2019 3:59 PM
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] TLS parameters
> 
> Does anyone know how reliably the different programs record and use these
> blocks from the PDB file?
> 
> Eleanor
> 
> ________________________________
> 
> 
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1


########################################################################

To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1

Reply via email to