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If the large “blob” sits on a 2-fold crystallographic axis then its occupancy
is ½.
So one possible interpretation is:
* A cation present on the 2-fold axis, occupancy 0.5
* Waters next to the cation position, also with occupancy 0.5, even if they
are not on the 2-fold: the wate
oh, 1.45 Å is a very short distance for metal coordination.
perchlorate has a Cl to O distance of that length
https://en.wikipedia.org/wiki/Perchlorate
Mark J van Raaij
Dpto de Estructura de Macromoleculas
Centro Nacional de Biotecnologia - CSIC
calle Darwin 3
E-28049 Madrid, Spain
Section Editor
That looks like a magnessium hexahydrate.
From: CCP4 bulletin board On Behalf Of Pearce, N.M.
(Nick)
Sent: May 26, 2021 7:15 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: External: Re: [ccp4bb] Unmodeled density
Is it on a symmetry axis? If so it could be the superposition of two molecules
(a
PS I’d model a metal and 4 waters and then measure the distances after
refinement. And then look at M Harding's ActaD papers and try to work out which
coordination configuration and distances work best. And, when you get the
chance, run an emission spectrum at the beamline to help identify the p
the central blob looks too big for B or even for P or S.
Perhaps Zn, Cd? (although you didn’t add it, it might have been in the protein
buffer or dragged through the purification by the protein?)
Mark J van Raaij
Dpto de Estructura de Macromoleculas
Centro Nacional de Biotecnologia - CSIC
calle D
How about [B(OH)
4]−
From: CCP4 bulletin board on behalf of Dale Tronrud
Sent: Wednesday, May 26, 2021 3:21 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Unmodeled density
Something to give context and scale would be helpful. Two views
would also be
Something to give context and scale would be helpful. Two views
would also be good.
Dale Tronrud
On 5/26/2021 6:08 AM, leo john wrote:
Hi Group
Can you please suggest what this unmodeled blob can be (see appended
picture)?
I have Malonate, Boric Acid and Peg in my condition, and crystals
Hi All:
Thank You very much for the response and yes it is at symmetry axis.
Distance between the bigger blob and smaller ones is approx 1.45 Ang.
I have tried fitting BO3, BO4, but no luck?
Thanks
John
On Wed, May 26, 2021 at 2:14 PM Pearce, N.M. (Nick)
wrote:
> Is it on a symmetry axis? If s
Is it on a symmetry axis? If so it could be the superposition of two molecules
(a molecule and a copy of itself).
On 26 May 2021, at 15:08, leo john
mailto:ljohn16012...@gmail.com>> wrote:
Hi Group
Can you please suggest what this unmodeled blob can be (see appended picture)?
I have Malonate, B
