Hello CCP4 Community,
The 2022-3 run is underway at the APS and we have some openings for November.
If you need some beamtime, please feel free to reach out and we can discuss
openings that might work with your team.
To find out more about what NE-CAT has to offer please see the following:
Hi Andy
Yes, ARG side chain should not be planar. It was mistakenly restrained to be
planar. The same rule applies for peptide planes. Planarity should only be
applied (if ever) for aromatic groups. For ARG side chains the bond is sp2-sp2
and rotation around this bond is not as prohibited as
HI Robbie and all,
Here is further recent analysis regarding the geometry of Arg side chains and
recommendations for restraints:
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7709202/
Best, Andy
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**
*Dear colleagues,*
*
We have expanded the superposition process at the PDBe-KB aggregated
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loads the model from AlphaFold DB on demand and
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Hi Fellows/Windows dev experts,
two minor issues on windows install of ccp4i 8.0.005 :
A. the qtRview logs have no tables or graphs, but they offer (slightly
cryptic but plentiful) messages
'Inconsistent number of data records and plain table contents in XRT schema'
How can I
Hi Garib,
> Are these related to the side chain of ARG? In the monomer library sigmas are
> capped from below - 1.5degree.
> In the PDB these sigmas might be very small and tiny differences could be
> given
> as outliers.
> Another reason might be that in the monomer library these two angles are
Are these related to the side chain of ARG? In the monomer library sigmas are
capped from below - 1.5degree.
In the PDB these sigmas might be very small and tiny differences could be given
as outliers.
Another reason might be that in the monomer library these two angles are
identical (they are
Hi Fellows/Garib,
I notice unexplained discrepancies between the PDB validation report and the
Refmac log file:
a. If I set in 'Monitoring and Output Options' the angle sigma for the
log output reporting option to the PDB 5 sigma cutoff,
I get zero angle deviations (i.e., no angle
Dear all,
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crystallographic fragment screening.
More details here in the advertisement:
Dear all,
We have two fully-funded open positions, one for a postdoctoral researcher and
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Our team studies the
If you import cif dictionary then in coot mutate residue should work. At least
it worked n one of our problematic cases. If it does not work then Paul Emsley
may be able to help.
Regards
Garib
> On 20 Oct 2022, at 02:06, Jiang Xu wrote:
>
> Hi Garib,
>I deleted the Met residue and
Hi Jiang,
It could have a lot of causes. What I would first check is that the chainID of
the NLE is the same as from the surrounding protein, that the new NLE has the
same residue number as the deleted MET. I would also check that the position
within the coordinate file is the same as the
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