[ccp4bb]: r5 DFM restraints were made ok

[Bernhard Rupp <br@llnl.gov>]

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Dear All  -

a good general tip came in for making various restraint libs
http://davapc1.bioch.dundee.ac.uk/programs/prodrg/prodrg.html

However refmac does a perfectly good job as well (except it defaulted the
results into the temp scratch dir and not into the data base or working
dir, so the sleep deprived fail to find it). So far so good.
Rtfl (log) - ccp4i or not i ;-)

Coercing refmac into using its fine results was less obvious from
the logs.

Run (1) to create new restraints:
As the new piece was a modified residue, initially the connectivity
option needed to be turned on to create links (previously known as
LINK YES) for non-peptide.

Run (2) to use the new restraints
Just setting MAKE CHECK NONE to continue running refmac as the
log suggest (using the newly created pdb file with the LINK records and
using the newly created *.cif as a library) did not suffice (MAKE
CHECK NONE is already set) - all the ccp4i making options needed to be
turned off ('defined in file only').

Is this the correct procedure or is there a more appropriate way?

br


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Bernhard Rupp
Dept. of Biochemistry and Biophysics
2128 Texas A&M University
College Station, TX 77843-2128
cell 925 209 7429
lab  979 862 7639
sec  979 862 7636
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