PS. A completely unimportant correction to my comment on the MolProbity
output for 2HR0: every residue is indeed an outlier in at least one test,
but in three cases it is only the CB-deviation test, not the other three
tests that I mentioned.
George
Prof. George M. Sheldrick FRS
Dept. Structu
Curiously enough, when I've recently submitted a coordinates file to RCSB with
this Molprobity summary (as remark 42; it is added onto the analyzed file by
the Molprobity program) it was deleted by the RCSB team.
Boaz
- Original Message -
From: "George M. Sheldrick" <[EMAIL PR
I do not think the small molecule approach proposed by George Sheldrick
is sufficient for validation of protein structures, as misrepresentation
of experimental statistics/resolution is hard to detect with it, and
these factors appear to play crucial role in defining the fate of many
hot structures
