On 16/10/14 19:31, George Devaniranjan wrote:
Could be a very dumb question, how does this affect COOT I wonder.
I don't see how this could affect Coot.
Sometimes when I use it to look at a PDB, it highlights some maps as
"unreliable"
Of course its relying on EDS +/-5 of the reported value of R.
Credit where it's due - EDS marks the map as unreliable. Coot relays
that information.
I am trying to reconcile the information in this email...
My understanding was that the EDS uses Refmac to calculate R values.
Paul.
On Tue, Oct 14, 2014 at 9:50 AM, Tim Gruene <[email protected]
<mailto:[email protected]>> wrote:
Hi Kay,
ok, fair point.
Best,
Tim
On 10/14/2014 01:02 PM, Kay Diederichs wrote:
> Tim,
>
> I would not consider this as incorrect! What sftools calculates
is R_scale, a symmetric version of an R-value. Makes sense when
comparing two data sets, or two model amplitudes. Clearly, it
gives values which differ from model R values. But at least it
defines what it prints out.
>
> I put this into the wiki (
http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/R-factors
).
>
> best,
>
> Kay
>
>
> On Tue, 14 Oct 2014 02:49:23 +0200, Tim Gruene
<[email protected] <mailto:[email protected]>> wrote:
>
>> Dear all (dear developers),
>>
>> on a recent discussion on the phenixbb, Nat figured out that
sftools
>> calculates the R-factor incorrectly as
>>
>> "200*Sum|col1-col2|/sum(col1+col2)"
>>
>> instead of
>>
>> "100*Sum|col1-col2|/sum(col1)"
>>
>> May I suggest to either correct this or not call it Rfactor in
order to
>> avoid future confusion (as it did on the phenibb)?
>>
>> Best wishes,
>> Tim
>> --
>> Dr Tim Gruene
>> Institut fuer anorganische Chemie
>> Tammannstr. 4
>> D-37077 Goettingen
>>
>> GPG Key ID = A46BEE1A
>>
>>
>
--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
