Dear Herman,
the "water scrutinizer" option of XPAND does this -.
http://www.msg.ucsf.edu/local/programs/ono/manuals/xpand_man.html#S7
best wishes,
Kay
On Tue, 31 Jul 2018 12:39:01 +, herman.schreu...@sanofi.com wrote:
>Dear BB,
>
>I know it has been discussed some time ago, but a google
There is an option in phenix.refine to do this, described here:
Automated identification of elemental ions in macromolecular crystal
structures. Echols N, Morshed N, Afonine PV, McCoy AJ, Miller MD, Read RJ,
Richardson JS, Terwilliger TC, Adams PD Acta Cryst. D70, 1104-1114 (2014).
Pavel
On Tue,
Dear Herman,
You can try this out, a web server though: https://csgid.org/metal_sites
Cheers,
Arnaud
From: CCP4 bulletin board on behalf of
"herman.schreu...@sanofi.com"
Reply-To: "herman.schreu...@sanofi.com"
Date: Tuesday 31 July 2018 at 14:39
To: "CCP4BB@JISCMAIL.AC.UK"
Subject: [ccp4bb]
From: CCP4 bulletin board on behalf of Christian Roth
Sent: Tuesday, July 31, 2018 2:47:25 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] identifying bound ions
Hi Herman,
out of the top of my head I think there is an option in Coot to check if the
water is
Hi Herman,
out of the top of my head I think there is an option in Coot to check if
the water is highly coordinated and might be an ion and I think there was
also a function in Phenix to check for ions.
Cheers
Christian
schrieb am Di., 31. Juli 2018, 14:39:
> Dear BB,
>
>
>
> I know it has be
