ent: Thursday, January 06, 2011 11:16 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Do carbon scattering include hydrogen
Persons of interest:
I understood that refinements in refmac of low res structures without hydrogens
includes a component of the Hydrogen atom attached to the carbon in
HI James,
Obviously, this depends a bit on which refinement program you use, and I am
> not familiar with all of them. However, I have had some conversations with
> Garib "refmac" Murshudov and Pavel "phenix.refine" Afonine about this, and
> the shocking answer appears to be "no".
>
wow, I've g
Thanks George! I didn't feel remotely qualified to describe how SHELX
works, and that is why I didn't.
On 1/7/2011 3:11 PM, George M. Sheldrick wrote:
Dear James,
I did once write a refinement program so I should try to answer your
question. All hydrogen atoms attached to C and N in standard
Dear James,
I did once write a refinement program so I should try to answer your
question. All hydrogen atoms attached to C and N in standard proteins and
almost all in DNSs and RNAs can be calculated geometrically with no
ambiguities. This has been standard practice in SHELX for about 35 years
On Fri, Jan 7, 2011 at 10:49 AM, James Holton wrote:
> But what about MolProbity? and all those neat inter-digitating hydrogens?
> Should it not be possible for the refinement program to be "smarter" about
> where it puts riding hydrogens? Well, that is always possible, but I don't
> think MolP
Obviously, this depends a bit on which refinement program you use, and I
am not familiar with all of them. However, I have had some
conversations with Garib "refmac" Murshudov and Pavel "phenix.refine"
Afonine about this, and the shocking answer appears to be "no". Carbon
has six electrons, e
-Andy Torelli
-Original Message-
From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Kenneth
A. Satyshur
Sent: Thursday, January 06, 2011 11:16 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Do carbon scattering include hydrogen
Persons of interest:
I understood that
Persons of interest:
I understood that refinements in refmac of low res structures without
hydrogens includes a component of the Hydrogen atom attached to the
carbon in the carbon scattering factors. Or is this just if the Hydrogen atoms
are in the riding position. If so, why bother to add hydrog
