Hi Pavel,

Thanks! Yes, several others privately also pointed me to the newsletter. It’s precisely our scenario. Dropping the insertion codes solved my problem.

Henry

From: Pavel Afonine <[email protected]>
Date: Tuesday, October 18, 2016 at 4:53 AM
To: Christian Roth <[email protected]>, "van den Bedem, Henry" <[email protected]>, "[email protected]" <[email protected]>
Subject: Re: [phenixbb] constrain insertion codes to unit occupancy?

Hi Henry,

first off you don't need to use insertion codes to do what you are trying to do.

Second, it looks like this scenario is described in section 5 here (page 42):

"13 typical occupancy refinement scenarios and available options in phenix.refine"
https://www.phenix-online.org/newsletter/CCN_2015_07.pdf

Please let me know if this is not your case, or it is still not clear, or you need help with this anyway..

Good luck,
Pavel

On 10/17/16 11:05, Christian Roth wrote:

Hi Henry,

have you created a proper constraint group including both compounds as described in the manual under special cases for occupancy refingement? That should work, I presume.

Cheers

Christian

Am 15.10.2016 um 22:15 schrieb van den Bedem, Henry:

Hi:

I’m refining a site where there’s two compounds, each at partial occupancy. I modeled that using alt codes and insertion codes combined, like this

ATOM   6500  CA ACYS B 101B

ATOM   6490  CA BXXX B 101A

How can I constrain the occupancies so that they sum to unity? I tried several option, but the distinct insertions seem to refine independently. Sorry if a similar question has been posted before, but I could not find a solution searching phenixbb.

Thanks!

Henry