Yes - you are.
-
There are some extra steps.
Download pdbs and mtz files
csymmmatch -pdbin-ref 1.pdb -pdbin 2.pdb -origin-hand -pdbout 2-to-1.pdb
That checks they are on same origin and symmetry equivalent.
refmac for 1.pdb
refmac for 2-to-1.pdb
cad to merge two refmac outputs.
You will have to rename columns you want
Then each Fobs will be scaled to the matching FC and that may be good
enough.
But you may need to worry about different B values.
You can use SCALEIT to match everything to one of the FPs
Then fft
Eleanor
I merge data - calculate my own
On 02/28/2011 04:26 PM, Scott Pegan wrote:
Trying to calculate a difference map from a dataset downloaded from the RCSB
and one I have. The following applies:
Object find the difference between two bound ligands of the same structure
in the same space group.
My following work path has been:
1) Convert mmCIF to mtz (RCSB data set)
2) Use CAD to combine them
3) Use FFT to generate the diff map
If I remember correctly, I think I am missing a scaling step somewhere.
Any thoughts?
Scott
