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If you have clear-cut systematic absences for P43212  (or P41212) then it is unlikely to be twinned. If MR gives a solution with good figures of merit for one of these space groups but not the other, then that is very likely to be the correct space group. The high R factor must be caused by something else - poor model, radiation damage, etc.

George


On 01/31/2016 06:49 PM, Keller, Jacob wrote:
[log in to unmask]" type="cite">

Processing works well with twinning--just check the log file. I think your space group is one of the commonly-twinned ones.

 

JPK

 

From: Almudena Ponce Salvatierra [mailto:[log in to unmask]]
Sent: Sunday, January 31, 2016 7:14 AM
To: Keller, Jacob
Cc: [log in to unmask]
Subject: Re: [ccp4bb] refinement after MR

 

So, the "native" , say, space group is P43 21 2. While collecting the data I processed in P43 21 2 and in P41 21 2. Phaser gave the solution in P43 21 2, despite I asked it to search for all the space groups within that point group. Twinning... I would hope there's not... I could check but since the processing worked so well I was not expecting such a thing. 

 

Depending on the refinement strategy, I get mostly R free around 0.36 and R work aroun 0.29-0.30. But I can also get 0.39 and 0.30, this looks to me more like a "big gap". 

 

The electron density looks fine to me. I mean, it is mostly the same structure except for those mutations. 

 

2016-01-31 12:19 GMT+01:00 Keller, Jacob <[log in to unmask]>:

Wrong space group? Twinning?

 

But actually, 30 is not that high—and what is the R gap?

 

JPK

 

From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Almudena Ponce Salvatierra
Sent: Sunday, January 31, 2016 4:22 AM
To: [log in to unmask]
Subject: [ccp4bb] refinement after MR

 

Dear all, 

 

I was happy to collect some data at 2.5 resolution in BESSY on Thursday, of a complex that I should be able to solve by MR (the model structure is available and what I'm working on carries two or three mutations).

 

I run Phaser, it gave a solution with TFZ of around 16 and LLG close to 200. However when I start the refinement the R factors stay quite high... what I mean is that they don't drop below 30 and on the other hand there's a gap between the Rfree and the Rwork that is large I would say.. 

 

Any idea of what may be going wrong? 

 

Thanks a lot, 

 

best wishes, 

 

Almu

 

--

Almudena Ponce-Salvatierra

Macromolecular crystallography and Nucleic acid chemistry

Max Planck Institute for Biophysical Chemistry

Am Fassberg 11 37077 Göttingen

Germany

 



 

--

Almudena Ponce-Salvatierra

Macromolecular crystallography and Nucleic acid chemistry

Max Planck Institute for Biophysical Chemistry

Am Fassberg 11 37077 Göttingen

Germany

 



-- 
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry, 
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