Dear Ed,
I thought the clumsy way of handling special positions you describe was
abandoned after the Xplor days, that even rounding errors could cause
special atoms to fly apart, but you may be right. The Mn ion might not
really be special, but might have two minima, one closer to one protein
mole
If you still have the input to scalepack you can rerun it to get an
unmerged file for both sets of data..
You dont need to change the SG unless of course there is a different
indexing convention for the sets..
pointless should handle that - you can generate a mtz file for each data
set, then
I am surprised that this is such a mess. Small molecule
crystallographers frequently encounter special positions and have been
able to handle them correctly for many years. A well known small
molecule refinement program that I don't need to advertise here has been
able to generate the special posit
Hi Bernhard
So what's new? See
http://ccp4bb.blogspot.com/2011/11/pdb-header-info-wrong.html
(17-Nov-11).
Cheers
-- Ian
On 2 January 2012 06:58, Bernhard Rupp (Hofkristallrat a.D.)
wrote:
> Dear Developers,
>
> it seems to me that at least Refmac 5.6.0117 does not report the actual
> lowest
Dear George,
I think for small molecules the situation is much easier as for
proteins. With small molecules, the resolution of the data is in general
much higher and a water or metal ion will force the small molecules in
such a position that the special position is exact. With proteins, the
water
> So what's new?
Alzheimer's and late night senile dementia :-)
BR
PS: nice site!
-Original Message-
From: Ian Tickle [mailto:ianj...@gmail.com]
Sent: Monday, January 02, 2012 4:34 AM
To: b...@hofkristallamt.org
Cc: CCP4BB@jiscmail.ac.uk
Subject: Re: [ccp4bb] refmac low resolution RE
