[Cod-bugs] Micro-ED structures with high R_factors could not be deposited to COD as they are

[Andrius Merkys]

Dear Yusuke,

On 2025-10-06 14:53, ohnishi.yusuke.corefc at osaka-u.ac.jp wrote:
> I am Yusuke Ohnishi at the University of Osaka, Japan.
> 
> We deposited 5 entries to COD (ID: 3000620~3000624).
> We had to comment out _refine_ls_R_factor_gt and 
> _refine_ls_wR_factor_ref items; otherwise the Web interface did not 
> accept the depositions.
> Could you please uncomment these lines on the server?

Could you please send me the values of _refine_ls_R_factor_gt and 
_refine_ls_wR_factor_ref data items of the aforementioned CIF 
depositions? I assume you have commented out these data items using '#' 
symbol as is usual in CIF syntax, however, our software filters out CIF 
comments. As a result, I cannot see these data items in the deposited files.

> They are MicroED structures refined only kinematically.
> Thus, traditional X-ray crystallography thresholds are not adequate.

Thank you, we are aware of this, and are in the process of lowering the 
thresholds for MicroED structures.

Best wishes,
Andrius Merkys

-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lithuania

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