Hi Bernhard So what's new? See http://ccp4bb.blogspot.com/2011/11/pdb-header-info-wrong.html (17-Nov-11).
Cheers -- Ian On 2 January 2012 06:58, Bernhard Rupp (Hofkristallrat a.D.) <hofkristall...@gmail.com> wrote: > Dear Developers, > > it seems to me that at least Refmac 5.6.0117 does not report the actual > lowest resolution used in refinement, but instead the lowest resolution of > the hkl index range generated by the default cif import script instead. > > REMARK 3 DATA USED IN REFINEMENT. > REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.99 > REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.63 <--- > > The data go only to 28.66 A according to mtzdump as well as xprep > > as far as I can tell, cif2mtz does it right and reports > > * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) > > 33.1300 57.2300 38.6500 90.0000 91.9400 90.0000 > > * Resolution Range : > > 0.00122 0.25305 ( 28.660 - 1.988 A ) < ----- > > then the script calls unique which pads the reflections up > > * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) > > 33.1300 57.2300 38.6500 90.0000 91.9400 90.0000 > > * Resolution Range : > > 0.00067 0.25302 ( 38.628 - 1.988 A ) <----- > > which then propagates to CAD and FREEFLAG into the MTZ header where it is > picked up by refmac. > > OVERALL FILE STATISTICS for resolution range 0.001 - 0.253 > ======================= > Col Sort Min Max Num % Mean Mean Resolution Type > Column > num order Missing complete abs. Low High > label > > 1 ASC -16 16 0 100.00 0.1 6.3 38.63 1.99 H > H > 2 NONE 0 28 0 100.00 10.5 10.5 38.63 1.99 H > K > 3 NONE 0 19 0 100.00 7.3 7.3 38.63 1.99 H > L > 4 NONE 0.0 9.0 0 100.00 4.50 4.50 38.63 1.99 I > FREE > 5 NONE 7.7 707.8 361 96.40 102.76 102.76 28.66 1.99 F > FP <----- this is the right number! > 6 NONE 1.6 37.3 361 96.40 8.84 8.84 28.66 1.99 Q > SIGFP > > > I have noticed that other PDB/sf file sets (not mine) seem to be affected as > well..... > > Best regards, BR > ----------------------------------------------------------------- > Bernhard Rupp > 001 (925) 209-7429 > +43 (676) 571-0536 > b...@ruppweb.org > hofkristall...@gmail.com > http://www.ruppweb.org/ > ----------------------------------------------------------------- > No animals were hurt or killed during the > production of this email. > -----------------------------------------------------------------
