Re: [phenixbb] observed reflections error?

-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 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:[email protected]] Sent: Tuesday, 25 February 2014 10:21 a.m. To: Joel Tyndall Cc: [email protected] 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 mailto:[email protected]> 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 7293tel:%2B64%203%20479%207293

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