the data.
> >>>
> >>> Have you refined anisotropic Bfactors ?
> >>> Have you added hydrogens ?
> >>>
> >>> I would suggest non-CCP4 programs like Olex2 or SHELXLE as the
> interface for the refinements - I use the latter and it's s
e
>>> for the refinements - I use the latter and it's somewhat Coot like with
>>> useful features that are particular to small molecule. Also PLATON has
>>> some things (like expand-to-P1 and Squeeze) that, respectively, might be
>>> useful to explore space group
nd it's somewhat Coot
> like with useful features that are particular to small molecule. Also
> PLATON has some things (like expand-to-P1 and Squeeze) that, respectively,
> might be useful to explore space group issues and disordered solvent.
> PLATON also has a means to ch
vent. PLATON also has a means to check
for some forms of twinning.
Phil Jeffrey
Princeton
From: CCP4 bulletin board on behalf of Jacob Summers
<60a137e4bf3a-dmarc-requ...@jiscmail.ac.uk>
Sent: Thursday, June 3, 2021 2:49 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Lowerin
; <000060a137e4bf3a-dmarc-requ...@jiscmail.ac.uk>
> Sent: Thursday, June 3, 2021 2:49 PM
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] Lowering R factor from small molecule structure
>
> Greetings!
>
> I am currently trying to reduce the R factor of a cyclic small m
: CCP4 bulletin board on behalf of Jacob Summers
> <60a137e4bf3a-dmarc-requ...@jiscmail.ac.uk>
> Sent: Thursday, June 3, 2021 2:49 PM
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] Lowering R factor from small molecule structure
>
> Greetings!
>
> I am currently trying to
Hi Jacob,
>>The systematic absences in the hkl file pointed to P212121 being the
space group, which is what it was processed in.
If the data were processed in this space group (Laue class), the analysis
of the systematic absence won't tell anything else. Probably, it would be
more useful to proces
The systematic absences in the hkl file pointed to P212121 being the space
group, which is what it was processed in. As for the peaks, the highest peaks
are 3.92 at 2.72 A from an oxygen (Q1), 3.67 at 2.74 A from an oxygen (Q2), and
2.68 at 2.75 A from an oxygen (Q3). Q1 and Q3 seem to be about
From: CCP4 bulletin board on behalf of Jacob Summers
<60a137e4bf3a-dmarc-requ...@jiscmail.ac.uk>
Sent: Thursday, June 3, 2021 2:49 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Lowering R factor from small molecule structure
Greetings!
I am currently trying to reduce the R fac
Dear Jacob,
An R-value of 17% is indeed suspiciously high for a small molecule structure.
Some thoughts:
Are you sure the space group is correct?
There might be twinning involved,. Have you checked the ’signs of twinning’ for
small molecules?
There might be disordered solvent molecules, which
Greetings!
I am currently trying to reduce the R factor of a cyclic small molecule peptoid
in ShelXle. The max resolution of the molecule is 0.8 angstroms. The molecule
itself fits the density very well, but there are a few unexplained densities
around the molecule which do not seem to be anyth
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