Dear Cedric,
One reason might be that the R1-Value depends on the program that
calculates it. Nowadays it cannot be calculated from the model alone
because programs use different solvent models (which might be considered
part of the model, yet you don't see the effect of the solvent model in
the PDB parameters).
The difference might also simply be a typo that happened during the
deposition of the PDB file. Take a look at the PDB_REDO entry.
Best,
Tim
On 10/27/2014 09:00 PM, Cedric wrote:
> Hi Phenix and CCP4 community,
>
> (sorry for the cross posting).
>
> I was looking at a PDB file.
>
> The http://www.rcsb.org/ website page gives the following values:
>
> R-Value: 0.103 (work)
> R-Free: 0.134
>
> The actual PDB file gives the following:
>
> R :0.110
> FREE R VALUE : 0.170
>
> I was wondering why the difference. The structure is 1.0A resolution 2CWS.
>
>
> Thank you,
>
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--
Dr Tim Gruene
Institut fuer anorganische Chemie
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D-37077 Goettingen
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