The PDB_EXTRACT extracts mmCIF data from structure determination applications.
It eases the tedious process of PDB submission by:
* Extracting information from ScalePack log files for your PDB deposition.
* Extracting information from CCP4 log files such as dm and mlphare.
* Extracting information from CNS log files.
PDB_EXTRACT runs on Linux machines;
There are four executables:
pdb_extract http://deposit.pdb.org/mmcif/PDB_EXTRACT/pdb-extract.html
pdb_extract_sf http://deposit.pdb.org/mmcif/PDB_EXTRACT/pdb-extract-sf.html
validation-v8 gives validation letter similar to the one you get from the
PDB validation server, ADIT http://pdb.rutgers.edu/adit/
maxit-v8.01-O just rearranges mmcif file. no documentation
The best way to run the program is to:
1) Make a directory called "extract"
2) Make 3 subdirectores called
input_data
validation_result
deposit
3) In the input_data directory put:
your scalepack file
your pdb file
your log files form phasing, dm, refinement
4) In the input_data dirctory fill out:
the input script .
5) In the "extract" directory copy the following command script and execute it:
#!/bin/sh
# get a mmcif file.
extract -ext input_data/example_1.inp
# use validation-v8 to validate the mmcif file.
validation-v8 -f script_example_1.cif -o 2 -public -exchange
# use maxit-v8.01-O to reorder the mmcif format
maxit-v8.01-O -i script_example_1.cif -o 8 -exchange_in -exchange_out
# move the files to some directory and delete some log files.
mv script_example_1.cif.cif script_example_1_deposit.cif
mv script_example_1.cif deposit/
mv script_example_1_deposit.cif deposit/
mv script_example_1_sf.cif deposit/
mv *.html *.ps *.letter *.wrl validation_result/
rm -f *log *err procheck* SEQUENCE.DAT *ERR validation.alignment
6) The output mmcif files will be in the "deposit" subdirectory.
7) The validation letter will be in the "validation" subdirectory.
8) For examples see /joule2/programs/pdb-extract/pdb-extract-v1.2/examples