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 <[log in to unmask]> On Behalf Of Eleanor
> Dodson
> Sent: Tuesday, November 19, 2019 3:59 PM
> To: [log in to unmask]
> Subject: [ccp4bb] TLS parameters
>
> Does anyone know how reliably the different programs record and use these
> blocks from the PDB file?
>
> Eleanor
>
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