Songlin,
SCALE in the PDB header is a matrix which converts
orthogonal (cartesian) coordinates to fractional coordinates.
The calculation of the matrix is only up to the unit cell dimensions.
(have a look at source codes subroutine "XRFRAC" in "rotate.s").
ORIGX is a matrix that describes the relation of your "actual"
coordinates to the "submitted" one - usually it is the unit matrix.
The later (than 3.1) versions of xplor can produce
the header information that is required by PDB submission.
Please have a look at the X-PLOR WWW page:
http://xplor.csb.yale.edu/~jiang
The subdirectory "pdb_submission" contains all necessary files
for PDB submission compiled with current formats required by PDB.
Please let me know if you could not access the X-PLOR web page.
Jiansheng Jiang.
