Dear George,
you are correct - this kind of refinement only makes sense if F+ and
F- are kept unmerged. The refinement of f'/f'' is performed with the FFT
(from what I recall - Ralf can confirm or deny). At the very least,
structure factors from non-anomalous atoms are calculated using the F
Dear Paul,
That implies that phenix refine (like SHELXL, but unlike REFMAC) can
refine against data for which I+ and I- (or F+ and F-) have not been
merged. An attempt to refine f" against Friedel merged data would be
very poorly determined. Am I right in guessing that phenix refine can
only d
Hi Ethan,
if you want you can specify and refine both f' and f'' for any
user selected atoms in phenix.refine:
http://www.phenix-online.org/download/
Cheers,
Paul
On Aug 11, 2007, at 9:48 PM, Ethan A Merritt wrote:
On Saturday 11 August 2007 21:41, Miller, Mitchell D.
of the given atom and use f' part only"
Thanks,
Ethan
>
> Regards,
> -Mitch
>
> -Original Message-
> From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Ethan Merritt
> Sent: Friday, August 10, 2007 9:20 AM
> To:
o:[EMAIL PROTECTED] On Behalf Of Ethan Merritt
Sent: Friday, August 10, 2007 9:20 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] SAD: Refine against anomalous data
On Friday 10 August 2007 04:53, Clemens Vonrhein wrote:
> It should be trivial to put this into REFMAC too
> (Garib!): just
stead?
Cheers,
N.
-Original Message-
From: CCP4 bulletin board on behalf of Ethan Merritt
Sent: Fri 8/10/2007 11:20 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] SAD: Refine against anomalous data
On Friday 10 August 2007 04:53, Clemens Vonrhein wrote:
> It should be trivial to
On Friday 10 August 2007 04:53, Clemens Vonrhein wrote:
> It should be trivial to put this into REFMAC too
> (Garib!): just add cards like
>
> FPRIme
>
> so that a user can do
>
> FPRIme Se -4.5
>
> REFMAC then corrects C by the difference f'(CuKa)-(-4.5) (after
> reading the f'(CuKa) fro
Actually, this isn't quite right yet - since the tabulated values in
atomsf.lib are for f0: so you just need to add f' to C (no need to
adapt it for the value at CuKa). Thanks to Claus Flensburg for
pointing that out to me.
Clemens
On Fri, Aug 10, 2007 at 12:53:05PM +0100, Clemens Vonrhein wrote:
On Fri, Aug 10, 2007 at 12:32:21PM +0100, Eleanor Dodson wrote:
> Sorry - Clemens is right.
>
> Eleanor
Hi Eleanor,
phew - I was starting to wonder that what I put into (auto)BUSTER
wasn't right. It should be trivial to put this into REFMAC too
(Garib!): just add cards like
FPRIme
so that
Hi Eleanor,
On Fri, Aug 10, 2007 at 10:27:16AM +0100, Eleanor Dodson wrote:
> If you have significant anomalous scatterering and are using you
> need to modify the scattering factor for that atom appropriately.
>
> Here is an extract from $CLIBD/atomsf.lib
> Se
>34342
ping sun wrote:
Thanks for your answer.
I guess I did not make it clear. I used the data file for refinement
which is also used for phasing (peak_anomalous.hkl).
Traditionally, people will reprocess the same set of data for
refinement (rescale it in hkl2000 without using the option
"anomalous
Thanks for your answer.
I guess I did not make it clear. I used the data file for refinement which
is also used for phasing (peak_anomalous.hkl).
Traditionally, people will reprocess the same set of data for refinement
(rescale it in hkl2000 without using the option "anomalous", to yield the
non_a
Dear All.
Is there any disadvantage of using the anomalous data set to do refinement?
I recently solved a structure using Se-SAD. The anomalous data set was used
in refinement with CNS. It gives decent result. Because traditionaly, after
phasing we will use the nonanomalous data set in refineme
Dear All.
Is there any disadvantage of using the anomalous data set to do refinement?
I recently solved a structure using Se-SAD. The anomalous data set was used
in refinement with CNS. It gives decent result. Because traditionaly, after
phasing we will use the nonanomalous data set in refinemen
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