On 09/01/2008, at 20.48, Anastassis Perrakis wrote:
I actually think that inaccurate cells are a big source of misery
in many refinements. I have found the idea
of WhatCheck to actually check your cell by looking at the
projection of bond lengths of certain types along the cell axes
most
Am 09.01.2008 um 20:48 schrieb Anastassis Perrakis:
snip
I actually think that inaccurate cells are a big source of misery
in many refinements. I have found the idea
of WhatCheck to actually check your cell by looking at the
projection of bond lengths of certain types along the cell axes
Sorry, that should have read
because the value is established by social consensus, it is thus NOT
guaranteed to be perfectly accurate, ...
In other words, one can imagine some source of systematic error in
establishing an ideal bond length. For example, the crystal packing
environment of small
Of William Scott
Sent: 09 January 2008 17:32
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] bond lengths, angles, ideality and refinements
Sorry, that should have read
because the value is established by social consensus, it is thus NOT
guaranteed to be perfectly accurate, ...
In other words, one can
tables 1 is formally correct but awkward. table 1s is confusing. I
would suggest that we treat table 1 like sheep and make the plural the
same as the singular. If you don't approve of revising the English
language, then a valid way to avoid the need for a plural is to say each
table 1.
For some current thoughts on bond length and bond angle deviations you may want
to look at the following paper:
Acta Cryst. (2007). D63, 611-620
Stereochemical restraints revisited: how accurate are refinement targets and
how much should protein structures be allowed to deviate from them?
M.
, in order to make
cross-validation with Refmac more reliable useful.
Cheers
-- Ian
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Sent: 09 January 2008 17:32
To: William Scott
Cc: ccp4bb@jiscmail.ac.uk
Subject: Re: [ccp4bb] bond lengths
Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of William Scott
Sent: 09 January 2008 17:32
To: William Scott
Cc: ccp4bb@jiscmail.ac.uk
Subject: Re: [ccp4bb] bond lengths, angles, ideality and refinements
Sorry, that should have read
because the value is established by social
