Hi
> Does anybody know why I got this error message:
> Checking for embedded fcf data in CIF ...
> No extractable fcf data in found in CIF
> as I uploaded the CIF file to https://checkcif.iucr.org/
> for structure validation? The CIF file was directly from
Thank you for the information.
On Thu, Apr 20, 2023 at 5:14 PM Tim Gruene wrote:
> Dear Ning,
> their is some confusion. When a small molecule crystal structure is
> determined, the coordinates and data are usually submitted to the CCDC
> or the COD (crystallographic open database). The
Dear Ning,
their is some confusion. When a small molecule crystal structure is
determined, the coordinates and data are usually submitted to the CCDC
or the COD (crystallographic open database). The structure receives a
checkcif report which, as Phil has pointed out, is specific to small
molecule
Hi Phil,
Thank you for the clarification, I didn't realize the CheckCIF is for small
molecules. We tried to submit the manuscript to a chemical magazine and
found "CheckCIF reports must be submitted to the Cambridge Crystallographic
Data Centre (CCDC) *prior to manuscript submission". In fact I
Hello Ning
CheckCIF checks small molecule crystallographic cif files - the
dictionaries and expectations on the contents are not the same as for
mmcif, although the underlying syntax is the same.
I'm unaware of anything that does the equivalent of CheckCIF for
macromolecular cif files.
Hi all,
Does anybody know why I got this error message:
*Checking for embedded fcf data in CIF ...*
*No extractable fcf data in found in CIF*
as I uploaded the CIF file to https://checkcif.iucr.org/ for structure
validation? The CIF file was directly from phenix.refine during structure
