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Re: [ccp4bb] Refmac and B factors
 

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CCP4bb <-- 2007 <-- May 2007 <-- 10 May 2007
Previous message:
Subject: Re: Program to find the center of mass
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-05-10 		Next message:
Subject: CCP4 GUI (was:RE: Refmac and B factors)
From: Flip Hoedemaeker flip {- at -} KEYDP {- dot -} COM
Date: 2007-05-10


Subject: Re: Refmac and B factors
From: "Kolstoe S {- dot -} E {- dot -} " S {- dot -} E {- dot -} KOLSTOE {- at -} SOTON {- dot -} AC {- dot -} UK
Date: 2007-05-10
Thanks very much for the replies, and especially for the link to the
previous thread on this topic (Eva).

Just a comment about the ccp4i GUI in general - pretty much all the
students in my department are slowly becoming dependant on the GUI
because it is so much easier to use for those brought up using MS
windows. However, is it really fair to be distributing the GUI as a
"finished" product when it has so many limitations, and in this
particular case is just plain misleading? Although I applaud the idea of
making crystallography more user friendly, is it not just asking for
trouble (and bad science) when software is written that gives the
illusion that things are more straight forward than they actually are?

Simon



________________________________

From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
Eva Kirchner
Sent: 09 May 2007 17:37
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Refmac and B factors


Hi Simon,

you can't stop it - I asked the same question (with some more questions)
some weeks ago.

You can find the original email and the tips I got for not-so-good
resolution B-factor refinement here:
http://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg01224.html

Good luck,
Eva



2007/5/9, Kolstoe S.E. :


Dear all,

I have a structure at fairly low resolution that I am trying to
refine
with Refmac. I do not want to refine B factors so have
arbitrarily set
them all to 20 and then run refmac in the ccp4i GUI after
deselecting
the "refine temperature factors" box. However, when I look at
the
resulting pdb file my B factors vary from 2 to 90.

Is Refmac just calculating my B factors or is it still refining
them,
and if the latter how can I stop it?

Thanks,

Simon
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