Re: [ccp4bb] Parameters for phenix.refine in phenix 1.21

2024-04-12 Thread Elke De Zitter
Hi, If you indeed run phenix.refine --show-defaults=3 you will see that many parameter names have been changed as compared to 1.20, e.g. refinement.input.xray_data.r_free_flags.generate has been replaced by data_manager.fmodel.xray_data.r_free_flags.generate I haven't checked all of your

[ccp4bb] Two-year postdoctoral position in time-resolved crystallography at IBS in Grenoble

2024-03-13 Thread Elke De Zitter
-researcher-in-time-resolved-crystallography-1400617.kjsp?RH=1681202200872   (application deadline: 02/04/2024). For inquiries regarding the position and application process, please contact Elke De Zitter at elke.de-zit...@ibs.fr.   All the best,  Elke    Elke De Zitter Institut de

[ccp4bb] Two-year postdoctoral position in time-resolved crystallography at IBS in Grenoble

2023-12-22 Thread Elke De Zitter
-grenoble-alpes.fr/offres/doctorants/postdoctoral-researcher-in-time-resolved-crystallography-1357683.kjsp?RH=1135797159702996 ] . We advice to contact Elke De Zitter (elke.de-zit...@ibs.fr) to obtain more information about the postdoctoral position and application procedure. All the best, Elke

Re: [ccp4bb] Refinement of ligand with alternate chemical structure

2023-02-17 Thread Elke De Zitter
Dear Stuart, I had some issues with different entities with the same residue number. To solve this, I used different numbers for the two entries and different altlocs (e.g. LIG-A gets number 401 and altloc A, LIG-B gets number 402 and altloc B). In your case you might want to call LIG-A and

Re: [ccp4bb] Problem with understanding mtz and hkl files of S SAD data

2022-05-10 Thread Elke De Zitter
Dear Saha, If you are not used to use ccp4 with the command line, you first need to tell your computer where to find the ccp4 programs by using the command "source". For example, I am working on a Mac, where ccp4 is installed in the Applications folder, so in a terminal I just have to run