I guess John was referring to PDB requirements. CNS reports "sigmaa
coordinate error", "cross-validated luzzati coordinate error" and
"cross-validated sigmaa coordinate error" - I always thought this is
what PDB means. If I refined structure with refmac, I just leave these
blank.
Ethan Merritt wrote:
On Thursday 01 March 2007 10:32, John Bruning wrote:
Where can I generate the following numbers in CCP4 coming with pdb and mtz from
Refmac?
Luzzati SigmaA (obs)
Luzzati ESD (R-free set)
Luzzati SigmaA (R-free set).
The answer is that you should not be using Luzatti plots to estimate error.
(Actually, I'm not sure what "Luzatti SigmaA Rfree" means in the first
place).
You should instead use the ESU values from either Maximum Likelihood
or from the Cruickshank DPI empirical indices. These are given
in the PDB file output by refmac.
--
Edwin Pozharski, PhD, Assistant Professor
University of Maryland, Baltimore
----------------------------------------------
When the Way is forgotten duty and justice appear;
Then knowledge and wisdom are born along with hypocrisy.
When harmonious relationships dissolve then respect and devotion arise;
When a nation falls to chaos then loyalty and patriotism are born.
------------------------------ / Lao Tse /
