Dear Tim,
this affects all atoms and yes I did reset the B-factors to 20.00 prior
to refinement. I have not tried REFMAC but now I will give it a try
since phenix does not seem to do the job.
best
Demetres
On 2/11/2012 1:34 μμ, Tim Gruene wrote:
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Dear Demetres,
does this affect all atoms, or only a few selected ones?
Did you compare with refmac5 (for e.g. input script errors), or did
you reset the B-factors to a reasonable value (e.g. 20-30) prior to
refinement? pdbset can do this conveniently.
Best,
Tim
On 11/02/2012 11:06 AM, Demetres D. Leonidas wrote:
Hello,
I am experiencing a weird problem with B factor refinement
(individual, isotropic) in phenix.refine (1.8.1.-1168) and a
structure at 1.9 A resolution. The ADP values after the refinement
are very very low, less than 2 and sometimes 0. I am getting the
same result with and without optimization of the X-ray/ADP weight.
Has anyone else noticed that and is there a workaround ?
Demetres
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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--
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Dr. Demetres D. Leonidas
Associate Professor of Biochemistry
Department of Biochemistry & Biotechnology
University of Thessaly
26 Ploutonos Str.
41221 Larissa, Greece
---------------------------------------------
Tel. +302410 565278
Tel. +302410 565297 (Lab)
Fax. +302410 565290
E-mail: ddleoni...@bio.uth.gr
http://www.bio.uth.gr
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