[phenixbb] observed reflections error?

[Tim Gruene]

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Dear J,

if I understood George Sheldrick correctly, scaling under the
assumption that Friedel's Law holds is actually the method of choice:
the doubled multiplicity is important for stable scaling and
apparently does not hamper with the Bijvoet differences.

I assume this is why it is the default in most scaling programs to not
take anomalous differences into account.

Is there a reason why you worry about the different counting, now that
you now the reason?

Best,
Tim

On 02/25/2014 09:48 PM, Joel Tyndall wrote:
> Hi all,
> 
> Indeed this is the source of the discrepancy as we scaled our data
> without separating anomalous data. I am in the process of
> "reprocessing" with this data but another workaround is to not use
> the anomalous data under Data - options> advanced - no anomalous.
> (Thanks Boaz)
> 
> Cheers
> 
> J
> 
> From: Nathaniel Echols [mailto:nechols at lbl.gov] Sent: Tuesday, 25
> February 2014 10:21 a.m. To: Joel Tyndall Cc:
> phenixbb at phenix-online.org Subject: Re: [phenixbb] observed
> reflections error?
> 
> Unlike most other programs, phenix.refine counts F+ and F- as
> separate reflections if both are present in the MTZ file - could
> this be the source of the discrepancy?
> 
> -Nat
> 
> On Mon, Feb 24, 2014 at 1:17 PM, Joel Tyndall
> <joel.tyndall at otago.ac.nz<mailto:joel.tyndall at otago.ac.nz>> wrote: 
> Hi all,
> 
> I have a minor issue with phenix reporting the number of observed
> reflections in the output pdb file where it appears to be roughly
> double (120080 ) to what is actually in an mtz file (~65000) from
> scala.
> 
> Any suggestions where this number might originate from?
> 
> Joel
> 
> _________________________________ Joel Tyndall, PhD
> 
> Associate Professor in Medicinal Chemistry National School of
> Pharmacy University of Otago PO Box 56 Dunedin 9054 New Zealand 
> Skype: jtyndall
> 
> Ph: +64 3 479 7293<tel:%2B64%203%20479%207293>
> 
> 
> _______________________________________________ phenixbb mailing
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> 
> 
> 
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- -- 
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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