Re: [ccp4bb] Electron scattering factors for SHELXL

2019-03-04 Thread Pavel Afonine 
Hi,


> Or, alternatively, if anyone has used a different program to refine small
> molecule structures determined by ED, we would be happy to hear about that
> program too.
>

phenix.refine has an option to use electron scattering factors. I can
provide further assistance off-list or on phenix mailing list, if needed.

Pavel



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

[ccp4bb] Electron scattering factors for SHELXL

2019-03-04 Thread Whitley, Matthew J 
Greetings all,


We have solved a small molecule structure using electron diffraction and would 
like to refine the structure with SHELXL.  Coming from a macromolecular 
background, this is our first experience with SHELXL, and we are not exactly 
sure how to proceed.  The first thing to do seems to be to provide SHELXL the 
appropriate electron scattering factors for 200 keV electrons.  Can someone 
suggest the best way to do this?  Or, alternatively, if anyone has used a 
different program to refine small molecule structures determined by ED, we 
would be happy to hear about that program too.


Thanks in advance for your advice.

Matthew


---
Matthew J. Whitley, Ph.D.
Research Instructor
Department of Pharmacology & Chemical Biology
University of Pittsburgh School of Medicine



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1