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> From: merr...@u.washington.edu
> Subject: Re: [ccp4bb] anisotropic refinement
> To: CCP4BB@JISCMAIL.AC.UK
>
> On Thursday, October 11, 2012 11:50:37 am Rex Palmer wrote:
> > Dear CCP4'ers
> > With the occurrence of more and more high resolution protein structures
On Thursday, October 11, 2012 11:50:37 am Rex Palmer wrote:
> Dear CCP4'ers
> With the occurrence of more and more high resolution protein structures does
> anyone know at present how many such structures have been successfully
> refined anisotropicall?�
When we tried to categorize refinement pr
Dear CCP4'ers
With the occurrence of more and more high resolution protein structures does
anyone know at present how many such structures have been successfully refined
anisotropicall?
Rex Palmer
http://www.bbk.ac.uk/biology/our-staff/emeritus-staff
http://rexpalmer2010.homestead.com
Dear All,
I appreciate the feed back from my question. I refined anisotropically without
hydrogens and when I was satisfied with the model I added hydrogens with zero
refinement cycles in REFMAC5. This worked equally well as adding hydrogens
earlier in the refinement stage and keeping them pr
Dear Carlos
When you add hydrogens in refmac they are used in geometry and
structure factor calculations. They are not used in refinement fully.
I.e. their contribution
is taken into account and but they do not contribute to gradients and
hessian.
regards
Garib
On 12 Feb 2007, at 03:42,
Hey Carlos,
Wouldnt refining anisotropically without hydrogens and then adding
hydrogens work? The contribution to the lowering of R factor will still be
there.
> Dear Everyone,
>
> I have performed an anisotropic restrained refinement in REFMAC5 with
> hydrogens added, and later read there is no
Dear Everyone,
I have performed an anisotropic restrained refinement in REFMAC5 with hydrogens
added, and later read there is no need to refine the hydrogens anisotropically.
Is there a way to refine all atoms anisotropically except hydrogens in
REFMAC5? I would like to keep the hydrogens dur
