, Jose A.
; Schreuder, Herman /DE
Cc: CCP4BB@jiscmail.ac.uk
Betreff: [EXTERNAL] Re: [ccp4bb] Occupancy refinement of overlapping electron
density of a residue and ligand
EXTERNAL : Real sender is prvs=1214477c0d=t...@em.uni-frankfurt.de
Dear Dale, Jose, Herman,
For Dale,
The contour level
019 07:58
> An: Schreuder, Herman /DE
> Cc: CCP4BB@jiscmail.ac.uk
> Betreff: [EXTERNAL] Re: [ccp4bb] Occupancy refinement of overlapping
> electron density of a residue and ligand
>
> EXTERNAL : Real sender is prvs=1214477c0d=t...@em.uni-frankfurt.de
>
>
>
> Hi Herman,
>
>
. November 2019 07:58
An: Schreuder, Herman /DE
Cc: CCP4BB@jiscmail.ac.uk
Betreff: [EXTERNAL] Re: [ccp4bb] Occupancy refinement of overlapping electron
density of a residue and ligand
EXTERNAL : Real sender is prvs=1214477c0d=t...@em.uni-frankfurt.de
Hi Herman,
Thanks for the suggestion
. November 2019 07:30
To: CCP4BB@JISCMAIL.AC.UK
Subject: [EXTERNAL] Re: [ccp4bb] Occupancy refinement of overlapping electron
density of a residue and ligand
EXTERNAL : Real sender is owner-ccp...@jiscmail.ac.uk
Hi Nestor,
I think the reason for Arg side chain to curl up is because I refined
ther than
refine occupancies. Seems that the Arg side chain is curled up
Nestor
-Original Message-
From: CCP4 bulletin board On Behalf Of Heng-Keat Tam
Sent: Tuesday, November 5, 2019 10:55 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Occupancy refinement of overlapping elect
Dear HK,
If you believe that R120 only adopts one conformation then you should not
refine the occupancies of the side chain atoms. It makes no physical sense to
have occupancies less than one for these atoms, but occupancy equal to one for
the rest of the protein (unless you believe the side ch
Dear HK,
No that's not quite correct - 'occupancy group alts complete' means that both
R120 and the ligand are constrained so that their occupancies sum to unity. In
contrast, 'occupancy group alts incomplete' means that the occupancies of R120
and the ligand will not be constrained to sum to u
Dear all,
I have problem with occupancy refinement by Refmac5 for an overlapping electron
density of part of residue (an arginine) and part of ligand (tetracyclic
compound) (attached figures in Dropbox with a link as shown below).
https://www.dropbox.com/sh/ppmfp5dnpy1b9e9/AAAV79bOzPHQUrVYp9loM
