Hi,
First of all, thanks for all the suggestions and comments! I'll sum up a few of
the replies here.
It seems that most people would favor going for the route of having multiple,
individual computers (iMacs, mac minis, etc) instead of having one workhorse.
This mainly due to the fact that
80% saturated lithium sulfate should have about the correct ionic strength
to match
your crystallization conditions.
The crystals need to be transfered with as little mother liquor as
possible to
avoid lithium phosphate crystallization.
Robert Kirchdoerfer suggestion is also excellent, but
Dale
The reward of the
full calculation is that all the complications you describe disappear.
An atom that sits 0.001 A from a special position is not unstable
in the least.
That's indeed a very interesting observation, I have to admit that I
didn't think that would be achievable. But there
I think this is how the Oxford CRYSTALS software (
http://www.xtl.ox.ac.uk/crystals.html ), which has been around for at
least 30 years, deals with this issue, so I can't accept that it can't
be made to work, even if I haven't got all the precise details
straight of how it's done in practice.
Or you could write and ask the author, who is always willing to help (sorry,
David!)...
On 16 Dec 2010, at 11:24, Ian Tickle wrote:
I think this is how the Oxford CRYSTALS software (
http://www.xtl.ox.ac.uk/crystals.html ), which has been around for at
least 30 years, deals with this issue,
Dear Ian,
You still have an arbitrary threshold: at high resolution you see two
disordered atoms off-axis and at low resolution you see one ordered atom
on-axis. However, somewhere in between you or the program has to decide whether
you still see two atoms or if the data (resolution) does not
You still have an arbitrary threshold: at high resolution you see two
disordered atoms off-axis and at low resolution you see one ordered atom
on-axis. However, somewhere in between you or the program has to decide
whether you still see two atoms or if the data (resolution) does not warrant
On 16/12/2010 12:24, Ian Tickle wrote:
I think this is how the Oxford CRYSTALS software (
http://www.xtl.ox.ac.uk/crystals.html ), which has been around for at
least 30 years, deals with this issue, so I can't accept that it can't
be made to work, even if I haven't got all the precise details
Hi Jon, try this:
http://www.xtl.ox.ac.uk/download.html
-- Ian
On Thu, Dec 16, 2010 at 1:14 PM, Jon Wright wri...@esrf.fr wrote:
On 16/12/2010 12:24, Ian Tickle wrote:
I think this is how the Oxford CRYSTALS software (
http://www.xtl.ox.ac.uk/crystals.html ), which has been around for at
Dear Ian,
Of course there is no dicontinuity, but you create one the moment you decide
that certain symmetry operators no longer apply to certain atoms. Confusion
arises e.g. when you download a pdb file of fairly high resolution and find a
water molecule with an occupancy of e.g. 0.45 at 0.02
Ooops sorry that's only the executable, I guess to have to contact
David for the source.
-- Ian
On Thu, Dec 16, 2010 at 1:14 PM, Jon Wright wri...@esrf.fr wrote:
On 16/12/2010 12:24, Ian Tickle wrote:
I think this is how the Oxford CRYSTALS software (
http://www.xtl.ox.ac.uk/crystals.html ),
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On Thu, 2010-12-16 at 03:53 +0100, Raspudin wrote:
I hope, am not mixing up different things together.
Perhaps you are. Map sharpening (iiuc) is done by applying
B-factor-like correction to amplitudes and has only, according to coot
manual, an educational value. Meaning that it's great if it
On Thu, Dec 16, 2010 at 1:18 PM, herman.schreu...@sanofi-aventis.com wrote:
Of course there is no dicontinuity, but you create one the moment you decide
that certain symmetry operators no longer apply to certain atoms.
Change 'atoms' in that statement to 'reflections', or to 'map grid
- Forwarded Message
From: Dean Palmer dpal...@blpmail.org.uk
To: Rex Palmer rex.pal...@btinternet.com
Sent: Thursday, 16 December, 2010 12:08:20
Subject: FW: Virus alert
From: amanda.po...@uk.henkel.com [amanda.po...@uk.henkel.com]
Sent: 16
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Eric
On 12/16/10 03:06, Ian Tickle wrote:
Dale
The reward of the
full calculation is that all the complications you describe disappear.
An atom that sits 0.001 A from a special position is not unstable
in the least.
That's indeed a very interesting observation, I have to admit that I
didn't
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On 12/16/10 06:47, Ian Tickle wrote:
For the sake of argument let's say that 0.02 Ang is too big to be
rounding error. So if you see that big a shift then the intention of
the refinement program (or rather the programmer) which allowed such a
value to be appear in the output should be that
Dear BB,
I finked my MacPro (Snow Leopard)ti the latest and greatest version of Coot
0.6.2-pre-1 (revision 3290) [with guile 1.8.7 embedded] [with python 2.7.1
embedded]
and found out that I can not display any symmetry related molecules anymore.
Coot complains about a problem in the CRYST
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