Hi Joern,
Yes, these values are all stored in a file called data.json that each entry
has. The keys that are most relevant are:
BLTBEST (geometric restraint weight)
BBEST (B-factor restraint weight)
BREFTYPE (B-factor model)
DOTLS (Whether or not TLS refinement is used)
ISTWIN (Whether or not the data are perceived as twinned)
RSHRINK (Solvent mask shrinkage)
VDWPROBE (Solvent mask probe)
IONPROBE (Solvent mask ion probe)
Feel free, to ask what the other keys mean. Most of them are model statistics,
there are a lot of them.
HTH,
Robbie
> -Original Message-
> From: CCP4 bulletin board On Behalf Of Joern
> Krausze
> Sent: Friday, May 28, 2021 10:26
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] PDB-REDO question
>
> Dear all,
>
>
> I want to do the following: I want to download several structures from
> PDB-REDO and pipe them into Refmac5 for re-refinement, replacing the
> restraints dictionary of a certain ligand with a customized one. The
> refinement settings I want to keep otherwise unchanged. We are talking
> about a few hundred structures here, so I prefer to do this via a shell
> script.
>
> Are the Refmac5 settings that PDB-REDO used for redoing the deposited
> structures to be found somewhere? For my own structures, I get a
> *.refmac file that I can directly pipe into Refmac5. However, I didn't
> find such a file for the deposited structures. Is there a way to get my
> hands on it?
>
>
> Thanks in advance & best wishes,
>
> Joern
>
> --
> *
> Address:
>
> Joern Krausze
> Braunschweig University of Technology
> Institute of Plant Biology
> Spielmannstr. 7
> 38106 Braunschweig
> Germany
>
> Email: j.krau...@tu-braunschweig.de
> Phone: +49 (0)531 3915858
> *
>
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