Even that occupancy refinement seems to be very interesting for crystallographers, I complete agree with Phoebe.


On 10/14/16 17:38, Phoebe A. Rice wrote:
Interesting way to look at it. But those loop residues are really in the crystal with an occupancy of 1, so wouldn't letting the B factor fly give a clearer description of what's in the crystal? Especially as many people know to color the structure by B factors to get a feel for which bits are wiggly, but they'll never think to color it by occupancy.
Let them fly ... at least for protein atoms ...

Carlos


------------------------------------------------------------------------
*From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Matthias Barone [bar...@fmp-berlin.de]
*Sent:* Friday, October 14, 2016 8:00 AM
*To:* CCP4BB@JISCMAIL.AC.UK
*Subject:* [ccp4bb] Antw: Re: [ccp4bb] High B factor

Picking up the mail of Pavel, Phenix refines occupancies..
If you expect the loops to be disordered, did you try to lower the occupancy of these residues, following Ethan Merritt statement that "general uncertainty [...] is represented better by occupancy <1 rather than an arbitrary large B factor" (To B or not to B, doi:10.1107/S0907444911028320). If this attempt does not bring the B-factors down, it will surely make the model more accurate, as the atom coordinates of the loops may not be correct at all, no?

matthias


>>> Pavel Afonine <pafon...@gmail.com> 14.10.16 9.36 Uhr >>>

    If you are still worry about your Bfactor, you could try TLS,


Or NCS, but SA with MLHL might be better.

(A joke).



--
         Carlos CONTRERAS MARTEL, Ph.D.
                 (CR1 CNRS)
                
         carlos.contreras-mar...@ibs.fr
        
         "Bacterial Pathogenesis Group"
        Institut de Biologie Structurale
             UMR5075 CEA-CNRS-UGA

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