[phenixbb] Generating a list of peak heights in a Bijvoet difference Fourier
nechols at lbl.gov
Tue Mar 27 09:29:28 PDT 2012
This sounds like a bug. Could you please send me (off-list) the input
files that you used?
On Tue, Mar 27, 2012 at 9:22 AM, John Rose <rose at bcl4.bmb.uga.edu> wrote:
> Hi again,
> I downloaded the latest PHENIX build which has the "Find difference map peaks and holes" option in the GUI.
> However, when I run it and look at the anomalous peak heights the peaks do not match the density in the anomalous difference Fourier map created using "Calculate Maps".
> To generate the anomalous difference Fourier map I used a SCALEPACK file containing the anomalous pairs and the corresponding refined PDB file with the sulfur atoms omitted. The data labels used were I(+), sig(+), I(-), sig (-).
> The anomalous difference Fourier gave the positions of the missing sulfur as expected. However, using the same approach (and files) with the "Find difference map peaks and holes" . The resulting peaks in the GUI or PDB file produced do not correspond to any of the expected sites.
> John Rose Ph.D.
> Associate Professor
> B204B, The Fred C. Davison Life Sciences Complex
> 120 Green Street
> Department of Biochemistry and Molecular Biology
> University of Georgia
> Athens, GA 30602-7229
> Phone: 706-542-1750
> Fax: 706-542-3077
> On Mar 23, 2012, at 3:02 PM, John Rose wrote:
>> Is there a way to get a print out of the peak positions and their heights from a Bijvoet difference Fourier map?
>> I can generate the map and see the peals but I would like a listing also.
>> John Rose
>> John Rose Ph.D.
>> Associate Professor
>> B204B, The Fred C. Davison Life Sciences Complex
>> 120 Green Street
>> Department of Biochemistry and Molecular Biology
>> University of Georgia
>> Athens, GA 30602-7229
>> Phone: 706-542-1750
>> Fax: 706-542-3077
>> phenixbb mailing list
>> phenixbb at phenix-online.org
> phenixbb mailing list
> phenixbb at phenix-online.org
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