Hi
all,
I have a reviewer
challenging the number of digits to the right of the decimal point that I have
reported in a submitted manuscript. I had reported 3 digits to the right,
frankly because that is what most of the programs I use report and the PDB
coordinate file reports 3 digits to the right of the decimal in the CRYST1
record. The reviewer doubts that the value is accurate to that many
digits, and suggested reporting to the tenth of an Angstrom. In
corresponding with the PDB, they allow 3 digits to the right of the decimal, but
even if one gives the PDB, say 51.1 A as an axis, the CRYST1 record will be
padded and will appear as 51.100A.
So my question is
.... how does one determine what is a valid accuracy or precision in unit
cell axes? To be honest, I'm not sure what all the numbers are, and how
many significant digits they have, that are used in calculating unit cell
axes.
In my particular
case, I have data to 1.73 A, synchrotron radiation, 0.41 degree mosacity.
All unit cells are less than 115 A.
Thanks for any
insight.
Regards,
Marilyn
Marilyn D. Yoder
Division of Cell Biology &
Biophysics
School of Biological
Sciences
University of Missouri-Kansas
City
5007 Rockhill Rd.
Kansas City, MO 64110-2499
phone 816-235-1503
fax 816-235-1503
