item | Description from http://mmcif.pdb.org/dictionaries/mmcif_pdbx.dic/Categories/refln.html |
_refln.pdbx_DELFWT | The weighted structure factor amplitude for the mFo-DFc map. |
_refln.pdbx_DELPHWT | Associated phase for the mFo-DFc map. |
_refln.pdbx_FWT | The weighted structure factor amplitude for the 2mFo-DFc map. |
_refln.pdbx_PHWT | Associated phase for the 2mFo-DFc map. |
Download the two patches cif2mtz_20111213.f.patch and cif_mm_20111213.dic.patch to somewhere, and apply them by doing
% cd $CCP4/src % cp -p cif2mtz.f cif2mtz.f_orig % patch cif2mtz.f /place/you/downloaded/cif2mtz_20111213.f.patch % cd $CCP4/lib/data % cp -p cif_mm.dic cif_mm.dic_orig % patch cif_mm.dic /place/you/downloaded/cif_mm_20111213.dic.patch
Compile and install the new version (this will replace cif2mtz and $MMCIFDIC with versions capable of handling the new terms):
% cd $CCP4/src % make cif2mtz % make instsome % cd $CCP4/lib/ccif % make cifdic_to_symtab % cd $CCP4/lib % cp cif_mmdic.lib cif_mmdic.lib_orig % ccif/cifdic_to_symtab data/cif_mm.dic cif_mmdic.lib 199
To test the extended capability, the following could be done:
% wget http://www.rcsb.org/pdb/files/r3U57sf.ent.gz % gunzip r3U57sf.ent.gz % echo END | cif2mtz hklin r3U57sf.ent hklout 3U57.mtz % mtzdmp 3U57.mtz | grep | awk '/Col Sort/,/STATISTICS/'
which should show
Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 ASC 0 43 0 100.00 15.9 15.9 65.16 2.43 H H 2 NONE 0 53 0 100.00 19.7 19.7 65.16 2.43 H K 3 NONE 0 89 0 100.00 33.3 33.3 65.16 2.43 H L 4 NONE 0.0 1.0 0 100.00 0.95 0.95 65.16 2.43 I FREE 5 NONE 60.2 7189.7 0 100.00 775.37 775.37 65.16 2.43 F FP 6 NONE 8.3 255.6 0 100.00 43.04 43.04 65.16 2.43 Q SIGFP 7 NONE 0.2124267.4 0 100.00 817.86 817.86 65.16 2.43 F FC 8 NONE 0.0 360.0 0 100.00 176.40 176.40 65.16 2.43 P PHIC 9 NONE 0.000 1.000 0 100.00 0.805 0.805 65.16 2.43 W FOM 10 NONE 0.0 4181.4 0 100.00 124.06 124.06 65.16 2.43 F DELFWT 11 NONE 0.0 360.0 0 100.00 169.21 169.21 65.16 2.43 P PHDELWT 12 NONE 0.0 10794.0 0 100.00 739.62 739.62 65.16 2.43 F FWT 13 NONE 0.0 360.0 0 100.00 179.77 179.77 65.16 2.43 P PHWT No. of reflections used in FILE STATISTICS 55223
Page by Clemens Vonrhein, Oliver Smart and Peter Keller original version 21 Dec 2011. Address problems, corrections and clarifications to buster-develop@globalphasing.com