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Dear Marilyn,
Split the original data into two batches, preferably each containing
some data separated by 90 degrees in phi. Postrefine (scalepack,
mosflm, whatever) separately, and see how well the cellparameters agree.
Or scale and postrefine as P1 and see how much the best-fit cell had
to be distorted to comply with your lattice symmetry.
I would suspect the reviewer is right (no I'm not the reviewer).
Seems to me when I integrate with several different strategies
of assumed mosaicity, integration box parameters, etc, then
scalepack each separately, the agreement is to 0.1 A (~0.1%)
at best.
Ed
Yoder, Marilyn wrote:
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.
