Dear Francis
You do not have to tell which columns were used for refinement. The
program should pick FP/SIGFP. You can deposit the foo.mmcif and your
coordinate to the PDB.
The alternative to convert/validate your mtz file is to use the server
http://pdb-extract.rcsb.org/auto-check/ . It is easy to use. Also the
web page is updated faster than the standard alone program.
Regards,
Huanwang
Francis E Reyes wrote:
I have a mtz from Autosol/resolve that has the following columns:
OVERALL FILE STATISTICS for resolution range 0.002 - 0.261
=======================
Col Sort Min Max Num % Mean Mean Resolution
Type Column
num order Missing complete abs. Low
High label
1 ASC 0 37 0 100.00 18.7 18.7 23.68
1.96 H H
2 NONE 0 25 0 100.00 7.3 7.3 23.68
1.96 H K
3 NONE 0 58 0 100.00 20.5 20.5 23.68
1.96 H L
4 NONE 2.3 316.2 0 100.00 20.39 20.39 23.68
1.96 F FP
5 NONE 0.1 17.2 0 100.00 1.77 1.77 23.68
1.96 Q SIGFP
6 NONE -180.0 180.0 0 100.00 6.24 89.14 23.68
1.96 P PHIM
7 NONE 0.000 0.998 0 100.00 0.283 0.283 23.68
1.96 W FOMM
8 NONE -10.9 11.8 0 100.00 0.01 0.46 23.68
1.96 A HLAM
9 NONE -10.7 20.6 0 100.00 0.00 0.46 23.68
1.96 A HLBM
10 NONE -4.1 4.5 0 100.00 -0.00 0.08 23.68
1.96 A HLCM
11 NONE -3.5 3.1 0 100.00 0.00 0.07 23.68
1.96 A HLDM
12 NONE 0.0 1.0 0 100.00 0.10 0.10 23.68
1.96 I FreeR_flag
13 BOTH 0.0 0.0 0 100.00 0.00 0.00 23.68
1.96 F FC
Should I just prepare my mmcif by pdb_extract_sf -dt F -dp MTZ -c 1 -w
1 -iDAT exptl_fobs_phases_freeR_flags.mtz -o foo.mmcif and submit
foo.mmcif to the PDB?
Do i need to separately indicate which columns (in my case FP/SIGFP)
were used for refinement?
Thanks
FR
---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder
gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D
8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D
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* RCSB Protein Data Bank *
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