Hi Mark,
responsible people are resigning from X.
Cheers,
Tim
Am 01.12.2023 23:24, schrieb Mark J. van Raaij:
just came across this critique of that paper on Twitter:
This exciting paper shows AI design of materials, robotic synthesis.
10s of new compounds in 17 days. But did they? This paper
Dear Qixu Cai,
the sets do not have to be identical, as long as refinement reaches a
steady state.
Best regards,
Tim
Am 28.04.2023 04:51, schrieb Qixu Cai:
Dear all,
I'm using the PDB-REDO server to refine my structure. I found that
PDB-REDO said that 5% R-free set is too small and it
Dear Andre,
easiest would be to select the FP and FC_ALL with sftools, write out the
values to a text file and calculate the R-value with a scripting
language like awk.
Best,
Tim
Am 01.07.2019 15:02, schrieb Andre LB Ambrosio:
Dear colleagues,
Can a CCP4 program calculate r_work and
Dear Mirek,
it is a stubborn myth the Free-R flags need to be conserved. You can
simply regenerate a new set of flags. This does not compromise the free
F-value. This is based on what I would call Tickle's conjecture, even
though with one of his latest emails on the ccp4bb, where he explained
Dear Jonathan,
since structure for neutron data are usually pre-refined and you are
only interested in the small print, you can also use SHELXL for
refinement (https://doi.org/10.1107/S1600576713027659). That gives you
full control over what you want to achieve.
With PDB2INS
Dear John, dear CCP4,
Is there a converter from CIF to mmCIF?
Some structures are refined with Shelxl, which can output CIF.
A converter would be very useful, even if they make only a small fraction of
the PDB.
Best regards,
Tim
On February 20, 2019 9:06:22 AM GMT+01:00, John Berrisford
Hi Jacob,
The idea of a scientific service being restricted by nationality is so strange
to me that this possibility for misunderstanding did not occur to me.
Best,
Tim
On November 29, 2018 10:24:49 PM GMT+01:00, "Keller, Jacob"
wrote:
>I saw explicitly that it is not limited to EU.
>
>JPK
>
Hi Graeme,
I meant to say that the zenodo server sits in Europe, and the sbgrif server in
the us. It was not meant to indicate any restrictions.
Best,
Tim
On November 29, 2018 10:21:36 PM GMT+01:00, "graeme.win...@diamond.ac.uk"
wrote:
>Dear Tim,
>
>I do not think Zenodo is limited to
Dear Daniel,
Did you solve the structure of a small molecule, or do you have a small
molecule ligand as part of a protein/ macromolecular complex? In the latter
case you don't need checkCIF.
Best,
Tim
On September 14, 2018 5:43:48 PM GMT+02:00, "Moss, Daniel L"
wrote:
>They say for small
